06T
Summary
| Name: | (5R,6S)-3-(L-alanyl)-5,6,15,15,18-pentamethyl-17-oxo-2,3,4,5,6,7,14,15,16,17-decahydro-1H-12,8-(metheno)[1,5,9]triazacyclotetradecino[1,2-a]indole-9-carboxamide |
| Formula: | C28 H39 N5 O3 |
| Formal charge: | 0 |
| Formula weight: | 493.641 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (5R,6S)-3-(L-alanyl)-5,6,15,15,18-pentamethyl-17-oxo-2,3,4,5,6,7,14,15,16,17-decahydro-1H-8,12-(metheno)[1,5,9]triazacyclotetradecino[1,2-a]indole-9-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C2c1c(c3n(c1CC(C)(C)C2)c4ccc(c(NC(C(C)CN(C(=O)C(N)C)CC3)C)c4)C(=O)N)C |
| SMILES_CANONICAL | CACTVS | 3.370 | C[C@H](N)C(=O)N1CCc2n(c3CC(C)(C)CC(=O)c3c2C)c4ccc(C(N)=O)c(N[C@@H](C)[C@H](C)C1)c4 |
| SMILES | CACTVS | 3.370 | C[CH](N)C(=O)N1CCc2n(c3CC(C)(C)CC(=O)c3c2C)c4ccc(C(N)=O)c(N[CH](C)[CH](C)C1)c4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | Cc1c2n(c3c1C(=O)CC(C3)(C)C)-c4ccc(c(c4)N[C@H]([C@@H](CN(CC2)C(=O)[C@H](C)N)C)C)C(=O)N |
| SMILES | OpenEye OEToolkits | 1.7.2 | Cc1c2n(c3c1C(=O)CC(C3)(C)C)-c4ccc(c(c4)NC(C(CN(CC2)C(=O)C(C)N)C)C)C(=O)N |
| InChI | InChI | 1.03 | InChI=1S/C28H39N5O3/c1-15-14-32(27(36)17(3)29)10-9-22-16(2)25-23(12-28(5,6)13-24(25)34)33(22)19-7-8-20(26(30)35)21(11-19)31-18(15)4/h7-8,11,15,17-18,31H,9-10,12-14,29H2,1-6H3,(H2,30,35)/t15-,17+,18+/m1/s1 |
| InChIKey | InChI | 1.03 | JSSUIPOIXFFFQU-NJAFHUGGSA-N |
