(1(S),4(S))-2,4,5-Trideoxy-4-((3-methyl-1-oxo-2-(((phenylmethoxy)carbonyl)amino)butyl)amino)-N-((2-methyl-1-((2-benzimidazolyl)lmethyl)amino)carbonyl)propyl)-5-phenyl-2-((4-bromophenyl )methylamino)-L<NL>-lyxonamide
CAS Number: 161277-32-3
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CC(C)[C@@H](C(NCc1nc(cccc2)c2[nH]1)=O)NC([C@@H]([C@@H]([C@H](Cc1ccccc1)NC([C@H](C(C)C)NC(OCc1ccccc1)=O)=O)O)NCc(cc1)ccc1Br)=O
Molecule Information
Mutagenic: none Tumorigenic: none Irritant: none
Formula
C44H52N7O6Br
Molecular Weight
854.844
Drug-likeness
-17.238
CAS
161277-32-3
InChI key
ZPLNKSVNSSPDBX-BMYMHALSSA-N
SMILES
CC(C)[C@@H](C(NCc1nc(cccc2)c2[nH]1)=O)NC([C@@H]([C@@H]([C@H](Cc1ccccc1)NC([C@H](C(C)C)NC(OCc1ccccc1)=O)=O)O)NCc(cc1)ccc1Br)=O
ChemrytIQ
CAS Information Snapshot
Mutagenic
none
Tumorigenic
none
Handling Watch
Irritant: none | Reproductive effective: none
| Property | Value |
| CAS Number | 161277-32-3 |
| Molecule Name | (1(S),4(S))-2,4,5-Trideoxy-4-((3-methyl-1-oxo-2-(((phenylmethoxy)carbonyl)amino)butyl)amino)-N-((2-methyl-1-((2-benzimidazolyl)lmethyl)amino)carbonyl)propyl)-5-phenyl-2-((4-bromophenyl )methylamino)-L<NL>-lyxonamide |
| Molecular Formula | C44H52N7O6Br |
| SMILES | CC(C)[C@@H](C(NCc1nc(cccc2)c2[nH]1)=O)NC([C@@H]([C@@H]([C@H](Cc1ccccc1)NC([C@H](C(C)C)NC(OCc1ccccc1)=O)=O)O)NCc(cc1)ccc1Br)=O |
| InChI | InChI=1S/C44H52BrN7O6/c1-27(2)37(41(54)47-25-36-48-33-17-11-12-18-34(33)49-36)51-43(56)39(46-24-30-19-21-32(45)22-20-30)40(53)35(23-29-13-7-5-8-14-29)50-42(55)38(28(3)4)52-44(57)58-26-31-15-9-6-10-16-31/h5-22,27-28,35,37-40,46,53H,23-26H2,1-4H3,(H,47,54)( |
| InChI Key | ZPLNKSVNSSPDBX-BMYMHALSSA-N |
| CanonicalSyTyLFy | 5fa5e508a58e5979 |
| TotalMolweight | 854.844 |
| Molecular Weight | 854.844 |
| MonoisotopicMass | 853.316244 |
| CLogP | 4.2616 |
| CLogS | -7.228 |
| H Acceptors | 13 |
| H Donors | 7 |
| TotalSurfaceArea | 630.33 |
| Relative PSA | 0.2499 |
| PolarSurfaceArea | 186.57 |
| Drug-likeness | -17.238 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Shape Index | 0.43103 |
| Molecula Flexibility | 0.51053 |
| Molecular Complexity | 0.89285 |
| Fragments | 1 |
| Non HAtoms | 58 |
| NonCHAtoms | 14 |
| Electronegative Atoms | 14 |
| StereoCenters | 5 |
| Rotatable Bond | 20 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 27 |
| Sp3Atoms | 18 |
| Symmetricatoms | 8 |
| Amides | 4 |
| Amines | 1 |
| AlkylAmines | 1 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 2 |
| StereoCon | this enantiomer |
Related CAS
Randomized CAS records for additional exploration.
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness | ChemrytIQ |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 | ChemrytIQ |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 | ChemrytIQ |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 | ChemrytIQ |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 | ChemrytIQ |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 | ChemrytIQ |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 | ChemrytIQ |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 | ChemrytIQ |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 | ChemrytIQ |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 | ChemrytIQ |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 | ChemrytIQ |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 | ChemrytIQ |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 | ChemrytIQ |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 | ChemrytIQ |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 | ChemrytIQ |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 | ChemrytIQ |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 | ChemrytIQ |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 | ChemrytIQ |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 | ChemrytIQ |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 | ChemrytIQ |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 | ChemrytIQ |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 | ChemrytIQ |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 | ChemrytIQ |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 | ChemrytIQ |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 | ChemrytIQ |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 | ChemrytIQ |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 | ChemrytIQ |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 | ChemrytIQ |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 | ChemrytIQ |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 | ChemrytIQ |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 | ChemrytIQ |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 | ChemrytIQ |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 | ChemrytIQ |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 | ChemrytIQ |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 | ChemrytIQ |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 | ChemrytIQ |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 | ChemrytIQ |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 | ChemrytIQ |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 | ChemrytIQ |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 | ChemrytIQ |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 | ChemrytIQ |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 | ChemrytIQ |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 | ChemrytIQ |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 | ChemrytIQ |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 | ChemrytIQ |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 | ChemrytIQ |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 | ChemrytIQ |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 | ChemrytIQ |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 | ChemrytIQ |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 | ChemrytIQ |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 | ChemrytIQ |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 | ChemrytIQ |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 | ChemrytIQ |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 | ChemrytIQ |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 | ChemrytIQ |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 | ChemrytIQ |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 | ChemrytIQ |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 | ChemrytIQ |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 | ChemrytIQ |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 | ChemrytIQ |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 | ChemrytIQ |