OAP
Summary
| Name: | 4-(S)-[(1-OXO-7-PHENYLHEPTYL)AMINO]-5-[4-(PHENYLMETHYL)PHENYLTHIO]PENTANOIC ACID |
| Formula: | C31 H37 N O3 S |
| Formal charge: | 0 |
| Formula weight: | 503.695 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (4S)-5-[(4-benzylphenyl)sulfanyl]-4-[(7-phenylheptanoyl)amino]pentanoic acid |
| OpenEye OEToolkits | 1.5.0 | (4S)-4-(7-phenylheptanoylamino)-5-[4-(phenylmethyl)phenyl]sulfanyl-pentanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)CCC(NC(=O)CCCCCCc1ccccc1)CSc2ccc(cc2)Cc3ccccc3 |
| SMILES_CANONICAL | CACTVS | 3.341 | OC(=O)CC[C@@H](CSc1ccc(Cc2ccccc2)cc1)NC(=O)CCCCCCc3ccccc3 |
| SMILES | CACTVS | 3.341 | OC(=O)CC[CH](CSc1ccc(Cc2ccccc2)cc1)NC(=O)CCCCCCc3ccccc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)CCCCCCC(=O)N[C@@H](CCC(=O)O)CSc2ccc(cc2)Cc3ccccc3 |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)CCCCCCC(=O)NC(CCC(=O)O)CSc2ccc(cc2)Cc3ccccc3 |
| InChI | InChI | 1.03 | InChI=1S/C31H37NO3S/c33-30(16-10-2-1-5-11-25-12-6-3-7-13-25)32-28(19-22-31(34)35)24-36-29-20-17-27(18-21-29)23-26-14-8-4-9-15-26/h3-4,6-9,12-15,17-18,20-21,28H,1-2,5,10-11,16,19,22-24H2,(H,32,33)(H,34,35)/t28-/m0/s1 |
| InChIKey | InChI | 1.03 | BLFSPSZATDQQMK-NDEPHWFRSA-N |
