D81
Summary
| Name: | S-{(2S)-2-[(1-tert-butoxyethenyl)amino]-3-phenylpropyl}-N~2~-cyclopentyl-N-[(pyridin-3-yl)methyl]-L-cysteinamide |
| Formula: | C29 H42 N4 O2 S |
| Formal charge: | 0 |
| Formula weight: | 510.734 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | S-{(2S)-2-[(1-tert-butoxyethenyl)amino]-3-phenylpropyl}-N~2~-cyclopentyl-N-[(pyridin-3-yl)methyl]-L-cysteinamide |
| OpenEye OEToolkits | 2.0.6 | (2~{R})-2-(cyclopentylamino)-3-[(2~{S})-2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]-3-phenyl-propyl]sulfanyl-~{N}-(pyridin-3-ylmethyl)propanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(C(=O)NCc1cccnc1)(CSCC(Cc2ccccc2)N\C(=C)OC(C)(C)C)NC3CCCC3 |
| InChI | InChI | 1.03 | InChI=1S/C29H42N4O2S/c1-22(35-29(2,3)4)32-26(17-23-11-6-5-7-12-23)20-36-21-27(33-25-14-8-9-15-25)28(34)31-19-24-13-10-16-30-18-24/h5-7,10-13,16,18,25-27,32-33H,1,8-9,14-15,17,19-21H2,2-4H3,(H,31,34)/t26-,27-/m0/s1 |
| InChIKey | InChI | 1.03 | XSOXMZJIQQXOTI-SVBPBHIXSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(C)OC(=C)N[C@H](CSC[C@H](NC1CCCC1)C(=O)NCc2cccnc2)Cc3ccccc3 |
| SMILES | CACTVS | 3.385 | CC(C)(C)OC(=C)N[CH](CSC[CH](NC1CCCC1)C(=O)NCc2cccnc2)Cc3ccccc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(C)(C)OC(=C)N[C@@H](Cc1ccccc1)CSC[C@@H](C(=O)NCc2cccnc2)NC3CCCC3 |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(C)(C)OC(=C)NC(Cc1ccccc1)CSCC(C(=O)NCc2cccnc2)NC3CCCC3 |
