Benpenolisin
CAS Number: 61990-92-9
Structure Viewer
Loading molecule structure...
Open the 3D tab to load the molecule viewer
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 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 | ChemrytIQ |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 | ChemrytIQ |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 | ChemrytIQ |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 | ChemrytIQ |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 | ChemrytIQ |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 | ChemrytIQ |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 | ChemrytIQ |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 | ChemrytIQ |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 | ChemrytIQ |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 | ChemrytIQ |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 | ChemrytIQ |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 | ChemrytIQ |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 | ChemrytIQ |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 | ChemrytIQ |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 | ChemrytIQ |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 | ChemrytIQ |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 | ChemrytIQ |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 | ChemrytIQ |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 | ChemrytIQ |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 | ChemrytIQ |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 | ChemrytIQ |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 | ChemrytIQ |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 | ChemrytIQ |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 | ChemrytIQ |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 | ChemrytIQ |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 | ChemrytIQ |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 | ChemrytIQ |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 | ChemrytIQ |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 | ChemrytIQ |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 | ChemrytIQ |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 | ChemrytIQ |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 | ChemrytIQ |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 | ChemrytIQ |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 | ChemrytIQ |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 | ChemrytIQ |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 | ChemrytIQ |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 | ChemrytIQ |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 | ChemrytIQ |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 | ChemrytIQ |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 | ChemrytIQ |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 | ChemrytIQ |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 | ChemrytIQ |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 | ChemrytIQ |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 | ChemrytIQ |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 | ChemrytIQ |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 | ChemrytIQ |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 | ChemrytIQ |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 | ChemrytIQ |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 | ChemrytIQ |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 | ChemrytIQ |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 | ChemrytIQ |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 | ChemrytIQ |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 | ChemrytIQ |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 | ChemrytIQ |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 | ChemrytIQ |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 | ChemrytIQ |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 | ChemrytIQ |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 | ChemrytIQ |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 | ChemrytIQ |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 | ChemrytIQ |