AA9
Summary
| Name: | N-((1S,2R)-3-(((1S)-2-(CYCLOHEXYLAMINO)-1--METHYL-2-OXOETHYL)AMINO)-2-HYDROXY-1-(PHENYLMETHYL)PROPYL)-3-(ETHYLAMINO)-5-((METHYLSULFONYL)(PHENYL)AMINO)BENZAMIDE |
| Formula: | C35 H47 N5 O5 S |
| Formal charge: | 0 |
| Formula weight: | 649.843 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-(ethylamino)-5-[(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-ethylamino-5-(methylsulfonyl-phenyl-amino)benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(NC1CCCCC1)C(NCC(O)C(NC(=O)c3cc(NCC)cc(N(c2ccccc2)S(=O)(=O)C)c3)Cc4ccccc4)C |
| SMILES_CANONICAL | CACTVS | 3.352 | CCNc1cc(cc(c1)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN[C@@H](C)C(=O)NC3CCCCC3)N(c4ccccc4)[S](C)(=O)=O |
| SMILES | CACTVS | 3.352 | CCNc1cc(cc(c1)C(=O)N[CH](Cc2ccccc2)[CH](O)CN[CH](C)C(=O)NC3CCCCC3)N(c4ccccc4)[S](C)(=O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.6.1 | CCNc1cc(cc(c1)N(c2ccccc2)S(=O)(=O)C)C(=O)N[C@@H](Cc3ccccc3)[C@@H](CN[C@@H](C)C(=O)NC4CCCCC4)O |
| SMILES | OpenEye OEToolkits | 1.6.1 | CCNc1cc(cc(c1)N(c2ccccc2)S(=O)(=O)C)C(=O)NC(Cc3ccccc3)C(CNC(C)C(=O)NC4CCCCC4)O |
| InChI | InChI | 1.03 | InChI=1S/C35H47N5O5S/c1-4-36-29-21-27(22-31(23-29)40(46(3,44)45)30-18-12-7-13-19-30)35(43)39-32(20-26-14-8-5-9-15-26)33(41)24-37-25(2)34(42)38-28-16-10-6-11-17-28/h5,7-9,12-15,18-19,21-23,25,28,32-33,36-37,41H,4,6,10-11,16-17,20,24H2,1-3H3,(H,38,42)(H,39,43)/t25-,32-,33+/m0/s1 |
| InChIKey | InChI | 1.03 | SMMANAWVXZZNER-DZMJNENTSA-N |
