Benpenolisin
CAS Number: 61990-92-9
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CC1(C)S[C@H]([C@@H](C(NCCCC[C@@H](C(N[C@@H](CCCCNC([C@H]([C@H]2SC(C)(C)[C@H](C([O-])=O)N2)NC(Cc2ccccc2)=O)=O)C(N[C@@H](CCCCNC([C@H]([C@H]2SC(C)(C)[C@H](C([O-])=O)N2)NC(Cc2ccccc2)=O)=O)C(O)=O)=O)=O)N)=O)NC(Cc2ccccc2)=O)N[C@H]1C([O-])=O.[K+].[K+].[K+].[K+].
Molecule Information
Mutagenic: none Tumorigenic: none Irritant: none
Formula
K.K.K.K.K.K.K.K.K.K.K.K.C66H89N12O16S3
Molecular Weight
1402.7
Drug-likeness
-14.212
CAS
61990-92-9
InChI key
VQJINYQKOVHTBV-HOTAEHSWSA-K
SMILES
CC1(C)S[C@H]([C@@H](C(NCCCC[C@@H](C(N[C@@H](CCCCNC([C@H]([C@H]2SC(C)(C)[C@H](C([O-])=O)N2)NC(Cc2ccccc2)=O)=O)C(N[C@@H](CCCCNC([C@H]([C@H]2SC(C)(C)[C@H](C([O-])=O)N2)NC(Cc2ccccc2)=O)=O)C(O)=O)=O)=O)N)=O)NC(Cc2ccccc2)=O)N[C@H]1C([O-])=O.[K+].[K+].[K+].[K+].
ChemrytIQ
CAS Information Snapshot
Mutagenic
none
Tumorigenic
none
Handling Watch
Irritant: none | Reproductive effective: none
| Property | Value |
| CAS Number | 61990-92-9 |
| Molecule Name | Benpenolisin |
| Molecular Formula | K.K.K.K.K.K.K.K.K.K.K.K.C66H89N12O16S3 |
| SMILES | CC1(C)S[C@H]([C@@H](C(NCCCC[C@@H](C(N[C@@H](CCCCNC([C@H]([C@H]2SC(C)(C)[C@H](C([O-])=O)N2)NC(Cc2ccccc2)=O)=O)C(N[C@@H](CCCCNC([C@H]([C@H]2SC(C)(C)[C@H](C([O-])=O)N2)NC(Cc2ccccc2)=O)=O)C(O)=O)=O)=O)N)=O)NC(Cc2ccccc2)=O)N[C@H]1C([O-])=O.[K+].[K+].[K+].[K+]. |
| InChI | InChI=1S/C66H92N12O16S3.12K/c1-64(2)49(61(89)90)76-57(95-64)46(73-43(79)34-37-22-10-7-11-23-37)54(84)68-31-19-16-28-40(67)52(82)71-41(29-17-20-32-69-55(85)47(58-77-50(62(91)92)65(3,4)96-58)74-44(80)35-38-24-12-8-13-25-38)53(83)72-42(60(87)88)30-18-21-33-7 |
| InChI Key | VQJINYQKOVHTBV-HOTAEHSWSA-K |
| CanonicalSyTyLFy | 5de5d5a2e2b8e82a |
| TotalMolweight | 1871.87 |
| Molecular Weight | 1402.7 |
| MonoisotopicMass | 1401.56816 |
| CLogP | -11.297 |
| CLogS | -7.188 |
| H Acceptors | 28 |
| H Donors | 13 |
| TotalSurfaceArea | 1042.5 |
| Relative PSA | 0.38967 |
| PolarSurfaceArea | 528.5 |
| Drug-likeness | -14.212 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Shape Index | 0.36082 |
| Molecula Flexibility | 0.53266 |
| Molecular Complexity | 0.99568 |
| Fragments | 13 |
| Non HAtoms | 97 |
| NonCHAtoms | 31 |
| Electronegative Atoms | 31 |
| StereoCenters | 12 |
| Rotatable Bond | 38 |
| Rings Closures | 6 |
| Small Rings | 6 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 47 |
| Symmetricatoms | 9 |
| Amides | 8 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 4 |
| AcidicOxygens | 4 |
| StereoCon | this enantiomer |
Related CAS
Randomized CAS records for additional exploration.
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness | ChemrytIQ |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 | ChemrytIQ |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 | ChemrytIQ |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 | ChemrytIQ |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 | ChemrytIQ |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 | ChemrytIQ |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 | ChemrytIQ |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 | ChemrytIQ |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 | ChemrytIQ |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 | ChemrytIQ |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 | ChemrytIQ |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 | ChemrytIQ |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 | ChemrytIQ |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 | ChemrytIQ |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 | ChemrytIQ |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 | ChemrytIQ |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 | ChemrytIQ |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 | ChemrytIQ |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 | ChemrytIQ |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 | ChemrytIQ |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 | ChemrytIQ |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 | ChemrytIQ |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 | ChemrytIQ |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 | ChemrytIQ |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 | ChemrytIQ |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 | ChemrytIQ |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 | ChemrytIQ |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 | ChemrytIQ |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 | ChemrytIQ |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 | ChemrytIQ |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 | ChemrytIQ |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 | ChemrytIQ |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 | ChemrytIQ |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 | ChemrytIQ |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 | ChemrytIQ |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 | ChemrytIQ |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 | ChemrytIQ |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 | ChemrytIQ |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 | ChemrytIQ |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 | ChemrytIQ |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 | ChemrytIQ |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 | ChemrytIQ |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 | ChemrytIQ |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 | ChemrytIQ |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 | ChemrytIQ |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 | ChemrytIQ |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 | ChemrytIQ |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 | ChemrytIQ |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 | ChemrytIQ |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 | ChemrytIQ |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 | ChemrytIQ |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 | ChemrytIQ |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 | ChemrytIQ |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 | ChemrytIQ |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 | ChemrytIQ |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 | ChemrytIQ |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 | ChemrytIQ |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 | ChemrytIQ |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 | ChemrytIQ |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 | ChemrytIQ |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 | ChemrytIQ |