UJA
Summary
| Name: | (2S)-4-(5-chloro-1,3-benzoxazol-2-yl)-1-(N,3-dicyclohexyl-D-alanyl)-N-[(thiophen-2-yl)methyl]piperazine-2-carboxamide |
| Formula: | C32 H42 Cl N5 O3 S |
| Formal charge: | 0 |
| Formula weight: | 612.226 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S)-4-(5-chloro-1,3-benzoxazol-2-yl)-1-(N,3-dicyclohexyl-D-alanyl)-N-[(thiophen-2-yl)methyl]piperazine-2-carboxamide |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-4-(5-chloranyl-1,3-benzoxazol-2-yl)-1-[(2~{R})-3-cyclohexyl-2-(cyclohexylamino)propanoyl]-~{N}-(thiophen-2-ylmethyl)piperazine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C3N(c1oc2c(n1)cc(Cl)cc2)CCN(C3C(NCc4cccs4)=O)C(=O)C(CC5CCCCC5)NC6CCCCC6 |
| InChI | InChI | 1.03 | InChI=1S/C32H42ClN5O3S/c33-23-13-14-29-26(19-23)36-32(41-29)37-15-16-38(28(21-37)30(39)34-20-25-12-7-17-42-25)31(40)27(18-22-8-3-1-4-9-22)35-24-10-5-2-6-11-24/h7,12-14,17,19,22,24,27-28,35H,1-6,8-11,15-16,18,20-21H2,(H,34,39)/t27-,28+/m1/s1 |
| InChIKey | InChI | 1.03 | WQMFHHFJPDQBMH-IZLXSDGUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Clc1ccc2oc(nc2c1)N3CCN([C@@H](C3)C(=O)NCc4sccc4)C(=O)[C@@H](CC5CCCCC5)NC6CCCCC6 |
| SMILES | CACTVS | 3.385 | Clc1ccc2oc(nc2c1)N3CCN([CH](C3)C(=O)NCc4sccc4)C(=O)[CH](CC5CCCCC5)NC6CCCCC6 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(sc1)CNC(=O)[C@@H]2CN(CCN2C(=O)[C@@H](CC3CCCCC3)NC4CCCCC4)c5nc6cc(ccc6o5)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(sc1)CNC(=O)C2CN(CCN2C(=O)C(CC3CCCCC3)NC4CCCCC4)c5nc6cc(ccc6o5)Cl |
