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 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 | ChemrytIQ |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 | ChemrytIQ |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 | ChemrytIQ |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 | ChemrytIQ |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 | ChemrytIQ |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 | ChemrytIQ |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 | ChemrytIQ |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 | ChemrytIQ |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 | ChemrytIQ |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 | ChemrytIQ |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 | ChemrytIQ |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 | ChemrytIQ |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 | ChemrytIQ |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 | ChemrytIQ |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 | ChemrytIQ |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 | ChemrytIQ |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 | ChemrytIQ |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 | ChemrytIQ |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 | ChemrytIQ |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 | ChemrytIQ |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 | ChemrytIQ |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 | ChemrytIQ |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 | ChemrytIQ |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 | ChemrytIQ |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 | ChemrytIQ |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 | ChemrytIQ |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 | ChemrytIQ |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 | ChemrytIQ |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 | ChemrytIQ |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 | ChemrytIQ |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 | ChemrytIQ |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 | ChemrytIQ |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 | ChemrytIQ |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 | ChemrytIQ |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 | ChemrytIQ |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 | ChemrytIQ |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 | ChemrytIQ |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 | ChemrytIQ |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 | ChemrytIQ |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 | ChemrytIQ |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 | ChemrytIQ |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 | ChemrytIQ |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 | ChemrytIQ |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 | ChemrytIQ |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 | ChemrytIQ |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 | ChemrytIQ |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 | ChemrytIQ |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 | ChemrytIQ |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 | ChemrytIQ |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 | ChemrytIQ |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 | ChemrytIQ |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 | ChemrytIQ |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 | ChemrytIQ |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 | ChemrytIQ |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 | ChemrytIQ |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 | ChemrytIQ |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 | ChemrytIQ |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 | ChemrytIQ |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 | ChemrytIQ |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 | ChemrytIQ |