IM1
Summary
| Name: | (2R,4S,5S,1'S)-2-PHENYLMETHYL-4-HYDROXY-5-(TERT-BUTOXYCARBONYL)AMINO-6-PHENYL HEXANOYL-N-(1'-IMIDAZO-2-YL)-2'-METHYLPROPANAMIDE |
| Formula: | C31 H42 N4 O4 |
| Formal charge: | 0 |
| Formula weight: | 534.69 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | tert-butyl [(1S,2S,4R)-1,4-dibenzyl-2-hydroxy-5-{[(1S)-1-(1H-imidazol-2-yl)-2-methylpropyl]amino}-5-oxopentyl]carbamate |
| OpenEye OEToolkits | 1.5.0 | tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S)-1-(1H-imidazol-2-yl)-2-methyl-propyl]amino]-6-oxo-1-phenyl-5-(phenylmethyl)hexan-2-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(NC(c1nccn1)C(C)C)C(Cc2ccccc2)CC(O)C(NC(=O)OC(C)(C)C)Cc3ccccc3 |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc2ccccc2)c3[nH]ccn3 |
| SMILES | CACTVS | 3.341 | CC(C)[CH](NC(=O)[CH](C[CH](O)[CH](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc2ccccc2)c3[nH]ccn3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(C)[C@@H](c1[nH]ccn1)NC(=O)[C@H](Cc2ccccc2)C[C@@H]([C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C)C(c1[nH]ccn1)NC(=O)C(Cc2ccccc2)CC(C(Cc3ccccc3)NC(=O)OC(C)(C)C)O |
| InChI | InChI | 1.03 | InChI=1S/C31H42N4O4/c1-21(2)27(28-32-16-17-33-28)35-29(37)24(18-22-12-8-6-9-13-22)20-26(36)25(19-23-14-10-7-11-15-23)34-30(38)39-31(3,4)5/h6-17,21,24-27,36H,18-20H2,1-5H3,(H,32,33)(H,34,38)(H,35,37)/t24-,25+,26+,27+/m1/s1 |
| InChIKey | InChI | 1.03 | QAHXABIFJPGWDD-WKAQUBQDSA-N |
