3N6
Summary
| Name: | N-{(1S)-5-amino-1-[(4-pyridin-4-ylpiperazin-1-yl)carbonyl]pentyl}-3,5-dibromo-Nalpha-{[4-(2-oxo-1,4-dihydroquinazolin-3 (2H)-yl)piperidin-1-yl]carbonyl}-D-tyrosinamide |
| Synonyms: | Olcegepant |
| Formula: | C38 H47 Br2 N9 O5 |
| Formal charge: | 0 |
| Formula weight: | 869.645 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-{(2S)-6-amino-1-oxo-1-[4-(pyridin-4-yl)piperazin-1-yl]hexan-2-yl}-3,5-dibromo-Nalpha-{[4-(2-oxo-1,4-dihydroquinazolin-3(2H)-yl)piperidin-1-yl]carbonyl}-D-tyrosinamide |
| OpenEye OEToolkits | 1.7.0 | N-[(2R)-1-[[(2S)-6-azanyl-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)hexan-2-yl]amino]-3-(3,5-dibromo-4-hydroxy-phenyl)-1-oxo-propan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(N2CCN(c1ccncc1)CC2)C(NC(=O)C(NC(=O)N5CCC(N4C(=O)Nc3c(cccc3)C4)CC5)Cc6cc(Br)c(O)c(Br)c6)CCCCN |
| SMILES_CANONICAL | CACTVS | 3.370 | NCCCC[C@H](NC(=O)[C@@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N2CC[C@@H](CC2)N3Cc4ccccc4NC3=O)C(=O)N5CCN(CC5)c6ccncc6 |
| SMILES | CACTVS | 3.370 | NCCCC[CH](NC(=O)[CH](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N2CC[CH](CC2)N3Cc4ccccc4NC3=O)C(=O)N5CCN(CC5)c6ccncc6 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | c1ccc2c(c1)CN(C(=O)N2)C3CCN(CC3)C(=O)N[C@H](Cc4cc(c(c(c4)Br)O)Br)C(=O)N[C@@H](CCCCN)C(=O)N5CCN(CC5)c6ccncc6 |
| SMILES | OpenEye OEToolkits | 1.7.0 | c1ccc2c(c1)CN(C(=O)N2)C3CCN(CC3)C(=O)NC(Cc4cc(c(c(c4)Br)O)Br)C(=O)NC(CCCCN)C(=O)N5CCN(CC5)c6ccncc6 |
| InChI | InChI | 1.03 | InChI=1S/C38H47Br2N9O5/c39-29-21-25(22-30(40)34(29)50)23-33(45-37(53)48-15-10-28(11-16-48)49-24-26-5-1-2-6-31(26)44-38(49)54)35(51)43-32(7-3-4-12-41)36(52)47-19-17-46(18-20-47)27-8-13-42-14-9-27/h1-2,5-6,8-9,13-14,21-22,28,32-33,50H,3-4,7,10-12,15-20,23-24,41H2,(H,43,51)(H,44,54)(H,45,53)/t32-,33+/m0/s1 |
| InChIKey | InChI | 1.03 | ITIXDWVDFFXNEG-JHOUSYSJSA-N |
