7YI
Summary
| Name: | benzyl [(1S)-1-cyclopropyl-2-{[(2S)-3-cyclopropyl-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-1-oxopropan-2-yl]amino}-2-oxoethyl]carbamate |
| Formula: | C26 H36 N4 O6 |
| Formal charge: | 0 |
| Formula weight: | 500.587 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | benzyl [(1S)-1-cyclopropyl-2-{[(2S)-3-cyclopropyl-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-1-oxopropan-2-yl]amino}-2-oxoethyl]carbamate |
| OpenEye OEToolkits | 2.0.7 | (phenylmethyl) ~{N}-[(1~{S})-1-cyclopropyl-2-[[(2~{S})-3-cyclopropyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]amino]-2-oxidanylidene-ethyl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(OCc1ccccc1)NC(C1CC1)C(=O)NC(CC1CC1)C(=O)NC(CC1CCNC1=O)CO |
| InChI | InChI | 1.03 | InChI=1S/C26H36N4O6/c31-14-20(13-19-10-11-27-23(19)32)28-24(33)21(12-16-6-7-16)29-25(34)22(18-8-9-18)30-26(35)36-15-17-4-2-1-3-5-17/h1-5,16,18-22,31H,6-15H2,(H,27,32)(H,28,33)(H,29,34)(H,30,35)/t19-,20-,21-,22-/m0/s1 |
| InChIKey | InChI | 1.03 | BSCNPZMWSUCVAP-CMOCDZPBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC2CC2)NC(=O)[C@@H](NC(=O)OCc3ccccc3)C4CC4 |
| SMILES | CACTVS | 3.385 | OC[CH](C[CH]1CCNC1=O)NC(=O)[CH](CC2CC2)NC(=O)[CH](NC(=O)OCc3ccccc3)C4CC4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)COC(=O)N[C@@H](C2CC2)C(=O)N[C@@H](CC3CC3)C(=O)N[C@@H](C[C@@H]4CCNC4=O)CO |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)COC(=O)NC(C2CC2)C(=O)NC(CC3CC3)C(=O)NC(CC4CCNC4=O)CO |
