L-Prolinamide, N-((phenylmethoxy)carbonyl)-O-(phenylmethyl)-L-seryl-L-tryptophyl-L-seryl-L-tyrosyl-D-phenylalanyl-L-leucyl-L-arginyl-N-ethyl-, hydrochloride, hydrate (2:3:4)
CAS Number: 64153-17-9
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CCN(CCC1)[C@@H]1C(NC([C@H](CCCN=C(N)N)NC([C@H](CC(C)C)NC([C@@H](Cc1ccccc1)NC([C@H](Cc(cc1)ccc1OCc1ccccc1)NC([C@H](CO)NC([C@H](Cc1c[nH]c2c1cccc2)NC([C@H](CO)NC(OCc1ccccc1)=O)=O)=O)=O)=O)=O)=O)=O)=O.Cl
Molecule Information
Mutagenic: none Tumorigenic: none Irritant: none
Formula
HCl.C69H87N13O13
Molecular Weight
1306.53
Drug-likeness
-7.4965
CAS
64153-17-9
InChI key
FUCJBUXAAFZCLV-IIQNFQLGSA-N
SMILES
CCN(CCC1)[C@@H]1C(NC([C@H](CCCN=C(N)N)NC([C@H](CC(C)C)NC([C@@H](Cc1ccccc1)NC([C@H](Cc(cc1)ccc1OCc1ccccc1)NC([C@H](CO)NC([C@H](Cc1c[nH]c2c1cccc2)NC([C@H](CO)NC(OCc1ccccc1)=O)=O)=O)=O)=O)=O)=O)=O)=O.Cl
ChemrytIQ
CAS Information Snapshot
Mutagenic
none
Tumorigenic
none
Handling Watch
Irritant: none | Reproductive effective: none
| Property | Value |
| CAS Number | 64153-17-9 |
| Molecule Name | L-Prolinamide, N-((phenylmethoxy)carbonyl)-O-(phenylmethyl)-L-seryl-L-tryptophyl-L-seryl-L-tyrosyl-D-phenylalanyl-L-leucyl-L-arginyl-N-ethyl-, hydrochloride, hydrate (2:3:4) |
| Molecular Formula | HCl.C69H87N13O13 |
| SMILES | CCN(CCC1)[C@@H]1C(NC([C@H](CCCN=C(N)N)NC([C@H](CC(C)C)NC([C@@H](Cc1ccccc1)NC([C@H](Cc(cc1)ccc1OCc1ccccc1)NC([C@H](CO)NC([C@H](Cc1c[nH]c2c1cccc2)NC([C@H](CO)NC(OCc1ccccc1)=O)=O)=O)=O)=O)=O)=O)=O)=O.Cl |
| InChI | InChI=1S/C69H87N13O13.ClH/c1-4-82-33-17-27-59(82)67(92)81-60(85)52(26-16-32-72-68(70)71)74-61(86)53(34-43(2)3)75-62(87)54(35-44-18-8-5-9-19-44)76-63(88)55(36-45-28-30-49(31-29-45)94-41-46-20-10-6-11-21-46)77-65(90)57(39-83)79-64(89)56(37-48-38-73-51-25-15 |
| InChI Key | FUCJBUXAAFZCLV-IIQNFQLGSA-N |
| CanonicalSyTyLFy | 77ff3c069d8c6b94 |
| TotalMolweight | 1342.99 |
| Molecular Weight | 1306.53 |
| MonoisotopicMass | 1305.65463 |
| CLogP | 1.9746 |
| CLogS | -9.24 |
| H Acceptors | 26 |
| H Donors | 13 |
| TotalSurfaceArea | 1013.1 |
| Relative PSA | 0.31076 |
| PolarSurfaceArea | 392.22 |
| Drug-likeness | -7.4965 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Shape Index | 0.35789 |
| Molecula Flexibility | 0.48681 |
| Molecular Complexity | 0.96089 |
| Fragments | 2 |
| Non HAtoms | 95 |
| NonCHAtoms | 26 |
| Electronegative Atoms | 26 |
| StereoCenters | 8 |
| Rotatable Bond | 36 |
| Rings Closures | 7 |
| Small Rings | 7 |
| Aromatic Rings | 6 |
| Aromatic Atoms | 33 |
| Sp3Atoms | 32 |
| Symmetricatoms | 10 |
| Amides | 8 |
| Amines | 1 |
| AlkylAmines | 1 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 2 |
| StereoCon | this enantiomer |
Related CAS
Randomized CAS records for additional exploration.
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness | ChemrytIQ |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 | ChemrytIQ |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 | ChemrytIQ |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 | ChemrytIQ |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 | ChemrytIQ |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 | ChemrytIQ |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 | ChemrytIQ |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 | ChemrytIQ |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 | ChemrytIQ |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 | ChemrytIQ |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 | ChemrytIQ |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 | ChemrytIQ |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 | ChemrytIQ |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 | ChemrytIQ |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 | ChemrytIQ |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 | ChemrytIQ |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 | ChemrytIQ |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 | ChemrytIQ |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 | ChemrytIQ |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 | ChemrytIQ |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 | ChemrytIQ |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 | ChemrytIQ |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 | ChemrytIQ |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 | ChemrytIQ |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 | ChemrytIQ |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 | ChemrytIQ |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 | ChemrytIQ |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 | ChemrytIQ |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 | ChemrytIQ |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 | ChemrytIQ |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 | ChemrytIQ |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 | ChemrytIQ |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 | ChemrytIQ |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 | ChemrytIQ |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 | ChemrytIQ |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 | ChemrytIQ |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 | ChemrytIQ |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 | ChemrytIQ |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 | ChemrytIQ |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 | ChemrytIQ |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 | ChemrytIQ |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 | ChemrytIQ |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 | ChemrytIQ |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 | ChemrytIQ |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 | ChemrytIQ |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 | ChemrytIQ |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 | ChemrytIQ |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 | ChemrytIQ |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 | ChemrytIQ |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 | ChemrytIQ |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 | ChemrytIQ |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 | ChemrytIQ |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 | ChemrytIQ |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 | ChemrytIQ |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 | ChemrytIQ |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 | ChemrytIQ |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 | ChemrytIQ |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 | ChemrytIQ |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 | ChemrytIQ |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 | ChemrytIQ |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 | ChemrytIQ |