5AW
Summary
| Name: | N~2~-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-N-[(2S,5S)-5-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}hexan-2-yl]-D-valinamide |
| Formula: | C25 H40 N6 O4 S2 |
| Formal charge: | 0 |
| Formula weight: | 552.753 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N~2~-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-N-[(2S,5S)-5-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}hexan-2-yl]-D-valinamide |
| OpenEye OEToolkits | 1.7.6 | 1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-[[(2R)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]hexan-2-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(OCc1scnc1)NC(C)CCC(NC(=O)C(NC(=O)N(Cc2nc(sc2)C(C)C)C)C(C)C)C |
| InChI | InChI | 1.03 | InChI=1S/C25H40N6O4S2/c1-15(2)21(30-24(33)31(7)11-19-13-36-23(29-19)16(3)4)22(32)27-17(5)8-9-18(6)28-25(34)35-12-20-10-26-14-37-20/h10,13-18,21H,8-9,11-12H2,1-7H3,(H,27,32)(H,28,34)(H,30,33)/t17-,18-,21+/m0/s1 |
| InChIKey | InChI | 1.03 | TYLOVNGZCFIJOG-BBTUJRGHSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | C[C@@H](CC[C@H](C)NC(=O)[C@H](NC(=O)N(C)Cc1csc(n1)C(C)C)C(C)C)NC(=O)OCc2scnc2 |
| SMILES | CACTVS | 3.370 | C[CH](CC[CH](C)NC(=O)[CH](NC(=O)N(C)Cc1csc(n1)C(C)C)C(C)C)NC(=O)OCc2scnc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@@H](CC[C@H](C)NC(=O)OCc1cncs1)NC(=O)[C@@H](C(C)C)NC(=O)N(C)Cc2csc(n2)C(C)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)c1nc(cs1)CN(C)C(=O)NC(C(C)C)C(=O)NC(C)CCC(C)NC(=O)OCc2cncs2 |
