V3D
Summary
| Name: | (3S)-3-{[N-(4-methoxy-1H-indole-2-carbonyl)-L-leucyl]amino}-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl 2-cyanobenzoate |
| Formula: | C32 H35 N5 O7 |
| Formal charge: | 0 |
| Formula weight: | 601.65 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3S)-3-{[N-(4-methoxy-1H-indole-2-carbonyl)-L-leucyl]amino}-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl 2-cyanobenzoate |
| OpenEye OEToolkits | 2.0.7 | [(3~{S})-3-[[(2~{S})-2-[(4-methoxy-1~{H}-indol-2-yl)carbonylamino]-4-methyl-pentanoyl]amino]-2-oxidanylidene-4-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butyl] 2-cyanobenzoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | COc1cccc2c1cc(n2)C(NC(C(=O)NC(C(=O)COC(c3ccccc3C#N)=O)CC4CCNC4=O)CC(C)C)=O |
| InChI | InChI | 1.03 | InChI=1S/C32H35N5O7/c1-18(2)13-25(37-31(41)26-15-22-23(35-26)9-6-10-28(22)43-3)30(40)36-24(14-19-11-12-34-29(19)39)27(38)17-44-32(42)21-8-5-4-7-20(21)16-33/h4-10,15,18-19,24-25,35H,11-14,17H2,1-3H3,(H,34,39)(H,36,40)(H,37,41)/t19-,24-,25-/m0/s1 |
| InChIKey | InChI | 1.03 | QDDDUZBEUKGROG-LQGLAIQGSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)COC(=O)c4ccccc4C#N |
| SMILES | CACTVS | 3.385 | COc1cccc2[nH]c(cc12)C(=O)N[CH](CC(C)C)C(=O)N[CH](C[CH]3CCNC3=O)C(=O)COC(=O)c4ccccc4C#N |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COC(=O)c2ccccc2C#N)NC(=O)c3cc4c([nH]3)cccc4OC |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)CC(C(=O)NC(CC1CCNC1=O)C(=O)COC(=O)c2ccccc2C#N)NC(=O)c3cc4c([nH]3)cccc4OC |
