7YB
Summary
| Name: | benzyl (1-{[(2S)-3-cyclohexyl-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-1-oxopropan-2-yl]carbamoyl}cyclopropyl)carbamate |
| Formula: | C28 H40 N4 O6 |
| Formal charge: | 0 |
| Formula weight: | 528.64 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | benzyl (1-{[(2S)-3-cyclohexyl-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-1-oxopropan-2-yl]carbamoyl}cyclopropyl)carbamate |
| OpenEye OEToolkits | 2.0.7 | (phenylmethyl) ~{N}-[1-[[(2~{S})-3-cyclohexyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]carbamoyl]cyclopropyl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(OCc1ccccc1)NC1(CC1)C(=O)NC(CC1CCCCC1)C(=O)NC(CC1CCNC1=O)CO |
| InChI | InChI | 1.03 | InChI=1S/C28H40N4O6/c33-17-22(16-21-11-14-29-24(21)34)30-25(35)23(15-19-7-3-1-4-8-19)31-26(36)28(12-13-28)32-27(37)38-18-20-9-5-2-6-10-20/h2,5-6,9-10,19,21-23,33H,1,3-4,7-8,11-18H2,(H,29,34)(H,30,35)(H,31,36)(H,32,37)/t21-,22-,23-/m0/s1 |
| InChIKey | InChI | 1.03 | PNFAFEUIIJFEIL-VABKMULXSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC2CCCCC2)NC(=O)C3(CC3)NC(=O)OCc4ccccc4 |
| SMILES | CACTVS | 3.385 | OC[CH](C[CH]1CCNC1=O)NC(=O)[CH](CC2CCCCC2)NC(=O)C3(CC3)NC(=O)OCc4ccccc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)COC(=O)NC2(CC2)C(=O)N[C@@H](CC3CCCCC3)C(=O)N[C@@H](C[C@@H]4CCNC4=O)CO |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)COC(=O)NC2(CC2)C(=O)NC(CC3CCCCC3)C(=O)NC(CC4CCNC4=O)CO |
