PB7
Summary
| Name: | (2S)-2-{(3S)-3-(acetylamino)-3-[(2S)-butan-2-yl]-2-oxopyrrolidin-1-yl}-N-{(2S,3R)-3-hydroxy-4-[(3-methoxybenzyl)amino]-1-phenylbutan-2-yl}-4-phenylbutanamide |
| Formula: | C38 H50 N4 O5 |
| Formal charge: | 0 |
| Formula weight: | 642.827 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S)-2-{(3S)-3-(acetylamino)-3-[(2S)-butan-2-yl]-2-oxopyrrolidin-1-yl}-N-{(2S,3R)-3-hydroxy-4-[(3-methoxybenzyl)amino]-1-phenylbutan-2-yl}-4-phenylbutanamide |
| OpenEye OEToolkits | 1.7.2 | (2S)-2-[(3S)-3-acetamido-3-[(2S)-butan-2-yl]-2-oxidanylidene-pyrrolidin-1-yl]-N-[(2S,3R)-4-[(3-methoxyphenyl)methylamino]-3-oxidanyl-1-phenyl-butan-2-yl]-4-phenyl-butanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(Cc1ccccc1)C(O)CNCc2cccc(OC)c2)C(N3C(=O)C(NC(=O)C)(CC3)C(C)CC)CCc4ccccc4 |
| InChI | InChI | 1.03 | InChI=1S/C38H50N4O5/c1-5-27(2)38(41-28(3)43)21-22-42(37(38)46)34(20-19-29-13-8-6-9-14-29)36(45)40-33(24-30-15-10-7-11-16-30)35(44)26-39-25-31-17-12-18-32(23-31)47-4/h6-18,23,27,33-35,39,44H,5,19-22,24-26H2,1-4H3,(H,40,45)(H,41,43)/t27-,33-,34-,35+,38-/m0/s1 |
| InChIKey | InChI | 1.03 | SMPAHDBHYSCFQF-SXXDCNOLSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC[C@H](C)[C@]1(CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc4cccc(OC)c4)C1=O)NC(C)=O |
| SMILES | CACTVS | 3.370 | CC[CH](C)[C]1(CCN([CH](CCc2ccccc2)C(=O)N[CH](Cc3ccccc3)[CH](O)CNCc4cccc(OC)c4)C1=O)NC(C)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | CC[C@H](C)[C@]1(CCN(C1=O)[C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc3ccccc3)[C@@H](CNCc4cccc(c4)OC)O)NC(=O)C |
| SMILES | OpenEye OEToolkits | 1.7.2 | CCC(C)C1(CCN(C1=O)C(CCc2ccccc2)C(=O)NC(Cc3ccccc3)C(CNCc4cccc(c4)OC)O)NC(=O)C |
