XFI
Summary
| Name: | N-((1S,2R)-3-(((1S)-2-(CYCLOHEXYLAMINO)-1-METHYL-2-OXOETHYL)AMINO)-2-HYDROXY-1-( PHENYLMETHYL)PROPYL)-3-((METHYLSULFONYL)(PHENYL)AMINO) BENZAMIDE |
| Formula: | C33 H42 N4 O5 S |
| Formal charge: | 0 |
| Formula weight: | 606.775 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-[(1S,2R)-1-benzyl-3-{[(1S)-2-(cyclohexylamino)-1-methyl-2-oxoethyl]amino}-2-hydroxypropyl]-3-[(methylsulfonyl)(phenyl)amino]benzamide |
| OpenEye OEToolkits | 1.6.1 | N-[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxo-propan-2-yl]amino]-3-hydroxy-1-phenyl-butan-2-yl]-3-(methylsulfonyl-phenyl-amino)benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(NC1CCCCC1)C(NCC(O)C(NC(=O)c3cccc(N(c2ccccc2)S(=O)(=O)C)c3)Cc4ccccc4)C |
| SMILES_CANONICAL | CACTVS | 3.352 | C[C@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c2cccc(c2)N(c3ccccc3)[S](C)(=O)=O)C(=O)NC4CCCCC4 |
| SMILES | CACTVS | 3.352 | C[CH](NC[CH](O)[CH](Cc1ccccc1)NC(=O)c2cccc(c2)N(c3ccccc3)[S](C)(=O)=O)C(=O)NC4CCCCC4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.6.1 | C[C@@H](C(=O)NC1CCCCC1)NC[C@H]([C@H](Cc2ccccc2)NC(=O)c3cccc(c3)N(c4ccccc4)S(=O)(=O)C)O |
| SMILES | OpenEye OEToolkits | 1.6.1 | CC(C(=O)NC1CCCCC1)NCC(C(Cc2ccccc2)NC(=O)c3cccc(c3)N(c4ccccc4)S(=O)(=O)C)O |
| InChI | InChI | 1.03 | InChI=1S/C33H42N4O5S/c1-24(32(39)35-27-16-8-4-9-17-27)34-23-31(38)30(21-25-13-6-3-7-14-25)36-33(40)26-15-12-20-29(22-26)37(43(2,41)42)28-18-10-5-11-19-28/h3,5-7,10-15,18-20,22,24,27,30-31,34,38H,4,8-9,16-17,21,23H2,1-2H3,(H,35,39)(H,36,40)/t24-,30-,31+/m0/s1 |
| InChIKey | InChI | 1.03 | PSSKPAZTPVDDNS-RJSONGRPSA-N |
