P9U
Summary
| Name: | (2S)-2-[[(2S)-2-[[3-chloranyl-4-[[3-phenyl-2-(phenylmethyl)propanoyl]amino]phenoxy]carbonylamino]-3-cyclohexyl-propanoyl]amino]-3-phenyl-propanoic acid |
| Synonyms: | (2~{S})-2-[[(2~{S})-2-[[3-chloranyl-4-[[3-phenyl-2-(phenylmethyl)propanoyl]amino]phenoxy]carbonylamino]-3-cyclohexyl-propanoyl]amino]-3-phenyl-propanoic acid |
| Formula: | C41 H44 Cl N3 O6 |
| Formal charge: | 0 |
| Formula weight: | 710.258 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 3.1.0.0 | (2~{S})-2-[[(2~{S})-2-[[3-chloranyl-4-[[3-phenyl-2-(phenylmethyl)propanoyl]amino]phenoxy]carbonylamino]-3-cyclohexyl-propanoyl]amino]-3-phenyl-propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C41H44ClN3O6/c42-34-27-33(21-22-35(34)43-38(46)32(23-28-13-5-1-6-14-28)24-29-15-7-2-8-16-29)51-41(50)45-36(25-30-17-9-3-10-18-30)39(47)44-37(40(48)49)26-31-19-11-4-12-20-31/h1-2,4-8,11-16,19-22,27,30,32,36-37H,3,9-10,17-18,23-26H2,(H,43,46)(H,44,47)(H,45,50)(H,48,49)/t36-,37-/m0/s1 |
| InChIKey | InChI | 1.06 | YPHQKMBBCYVKBP-BCRBLDSWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC2CCCCC2)NC(=O)Oc3ccc(NC(=O)C(Cc4ccccc4)Cc5ccccc5)c(Cl)c3 |
| SMILES | CACTVS | 3.385 | OC(=O)[CH](Cc1ccccc1)NC(=O)[CH](CC2CCCCC2)NC(=O)Oc3ccc(NC(=O)C(Cc4ccccc4)Cc5ccccc5)c(Cl)c3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1ccc(cc1)C[C@@H](C(=O)O)NC(=O)[C@H](CC2CCCCC2)NC(=O)Oc3ccc(c(c3)Cl)NC(=O)C(Cc4ccccc4)Cc5ccccc5 |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1ccc(cc1)CC(Cc2ccccc2)C(=O)Nc3ccc(cc3Cl)OC(=O)NC(CC4CCCCC4)C(=O)NC(Cc5ccccc5)C(=O)O |
