H9M
Summary
| Name: | (2S)-N-[(2S)-2-cyclohexyl-2-({N-propanoyl-3-[6-(propan-2-yl)-1,3-benzothiazol-2-yl]-L-alanyl}amino)ethyl]-4-(dimethylamino)-2-methylbutanamide |
| Formula: | C31 H49 N5 O3 S |
| Formal charge: | 0 |
| Formula weight: | 571.817 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S)-N-[(2S)-2-cyclohexyl-2-({N-propanoyl-3-[6-(propan-2-yl)-1,3-benzothiazol-2-yl]-L-alanyl}amino)ethyl]-4-(dimethylamino)-2-methylbutanamide |
| OpenEye OEToolkits | 2.0.6 | (2~{S})-~{N}-[(2~{S})-2-cyclohexyl-2-[[(2~{S})-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-4-(dimethylamino)-2-methyl-butanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | s1c(nc2c1cc(cc2)C(C)C)CC(C(=O)NC(C3CCCCC3)CNC(=O)C(CCN(C)C)C)NC(=O)CC |
| InChI | InChI | 1.03 | InChI=1S/C31H49N5O3S/c1-7-28(37)33-25(18-29-34-24-14-13-23(20(2)3)17-27(24)40-29)31(39)35-26(22-11-9-8-10-12-22)19-32-30(38)21(4)15-16-36(5)6/h13-14,17,20-22,25-26H,7-12,15-16,18-19H2,1-6H3,(H,32,38)(H,33,37)(H,35,39)/t21-,25-,26+/m0/s1 |
| InChIKey | InChI | 1.03 | JOVHNLOAONWRGQ-OUIFVKKZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC(=O)N[C@@H](Cc1sc2cc(ccc2n1)C(C)C)C(=O)N[C@H](CNC(=O)[C@@H](C)CCN(C)C)C3CCCCC3 |
| SMILES | CACTVS | 3.385 | CCC(=O)N[CH](Cc1sc2cc(ccc2n1)C(C)C)C(=O)N[CH](CNC(=O)[CH](C)CCN(C)C)C3CCCCC3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CCC(=O)N[C@@H](Cc1nc2ccc(cc2s1)C(C)C)C(=O)N[C@H](CNC(=O)[C@@H](C)CCN(C)C)C3CCCCC3 |
| SMILES | OpenEye OEToolkits | 2.0.6 | CCC(=O)NC(Cc1nc2ccc(cc2s1)C(C)C)C(=O)NC(CNC(=O)C(C)CCN(C)C)C3CCCCC3 |
