3EM
Summary
| Name: | N~2~-({[7-(diethylamino)-2-oxo-2H-chromen-4-yl]methoxy}carbonyl)-N-[(2S,4S,5S)-4-hydroxy-1,6-diphenyl-5-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}hexan-2-yl]-L-valinamide |
| Formula: | C43 H51 N5 O8 S |
| Formal charge: | 0 |
| Formula weight: | 797.959 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N~2~-({[7-(diethylamino)-2-oxo-2H-chromen-4-yl]methoxy}carbonyl)-N-[(2S,4S,5S)-4-hydroxy-1,6-diphenyl-5-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}hexan-2-yl]-L-valinamide |
| OpenEye OEToolkits | 1.9.2 | 1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-5-[[(2S)-2-[[7-(diethylamino)-2-oxidanylidene-chromen-4-yl]methoxycarbonylamino]-3-methyl-butanoyl]amino]-3-oxidanyl-1,6-diphenyl-hexan-2-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(OCc1scnc1)NC(Cc2ccccc2)C(O)CC(NC(=O)C(NC(=O)OCC=3c4ccc(N(CC)CC)cc4OC(=O)C=3)C(C)C)Cc5ccccc5 |
| InChI | InChI | 1.03 | InChI=1S/C43H51N5O8S/c1-5-48(6-2)33-17-18-35-31(21-39(50)56-38(35)23-33)25-54-43(53)47-40(28(3)4)41(51)45-32(19-29-13-9-7-10-14-29)22-37(49)36(20-30-15-11-8-12-16-30)46-42(52)55-26-34-24-44-27-57-34/h7-18,21,23-24,27-28,32,36-37,40,49H,5-6,19-20,22,25-26H2,1-4H3,(H,45,51)(H,46,52)(H,47,53)/t32-,36-,37-,40-/m0/s1 |
| InChIKey | InChI | 1.03 | HWKZGVMRBIGKNW-FUVWEXRVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCN(CC)c1ccc2C(=CC(=O)Oc2c1)COC(=O)N[C@@H](C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](Cc3ccccc3)NC(=O)OCc4scnc4)Cc5ccccc5 |
| SMILES | CACTVS | 3.385 | CCN(CC)c1ccc2C(=CC(=O)Oc2c1)COC(=O)N[CH](C(C)C)C(=O)N[CH](C[CH](O)[CH](Cc3ccccc3)NC(=O)OCc4scnc4)Cc5ccccc5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CCN(CC)c1ccc2c(c1)OC(=O)C=C2COC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc3ccccc3)C[C@@H]([C@H](Cc4ccccc4)NC(=O)OCc5cncs5)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | CCN(CC)c1ccc2c(c1)OC(=O)C=C2COC(=O)NC(C(C)C)C(=O)NC(Cc3ccccc3)CC(C(Cc4ccccc4)NC(=O)OCc5cncs5)O |
