YVY
Summary
| Name: | N-{3-[(prop-2-yn-1-yl)oxy]propanoyl}-D-phenylalanyl-N-[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]-L-phenylalaninamide |
| Formula: | C31 H39 N5 O6 |
| Formal charge: | 0 |
| Formula weight: | 577.671 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-{3-[(prop-2-yn-1-yl)oxy]propanoyl}-D-phenylalanyl-N-[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]-L-phenylalaninamide |
| OpenEye OEToolkits | 2.0.7 | (2~{R})-~{N}-[(2~{S})-1-[[(3~{S})-6-(aminocarbonylamino)-2-oxidanylidene-hexan-3-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]-3-phenyl-2-(3-prop-2-ynoxypropanoylamino)propanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC(=O)C(CCCNC(N)=O)NC(=O)C(NC(=O)C(Cc1ccccc1)NC(=O)CCOCC#C)Cc1ccccc1 |
| InChI | InChI | 1.03 | InChI=1S/C31H39N5O6/c1-3-18-42-19-16-28(38)34-26(20-23-11-6-4-7-12-23)29(39)36-27(21-24-13-8-5-9-14-24)30(40)35-25(22(2)37)15-10-17-33-31(32)41/h1,4-9,11-14,25-27H,10,15-21H2,2H3,(H,34,38)(H,35,40)(H,36,39)(H3,32,33,41)/t25-,26+,27-/m0/s1 |
| InChIKey | InChI | 1.03 | VYPOUUBVMAOAGP-VJGNERBWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc2ccccc2)NC(=O)CCOCC#C |
| SMILES | CACTVS | 3.385 | CC(=O)[CH](CCCNC(N)=O)NC(=O)[CH](Cc1ccccc1)NC(=O)[CH](Cc2ccccc2)NC(=O)CCOCC#C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(=O)[C@H](CCCNC(=O)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc2ccccc2)NC(=O)CCOCC#C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(=O)C(CCCNC(=O)N)NC(=O)C(Cc1ccccc1)NC(=O)C(Cc2ccccc2)NC(=O)CCOCC#C |
