7HI
Summary
| Name: | (3R,5R)-7-[3-(biphenyl-4-ylcarbamoyl)-2-ethyl-5,6,7,8-tetrahydrocyclohepta[b]pyrrol-1(4H)-yl]-3,5-dihydroxyheptanoic acid |
| Formula: | C31 H38 N2 O5 |
| Formal charge: | 0 |
| Formula weight: | 518.644 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (3R,5R)-7-[3-(biphenyl-4-ylcarbamoyl)-2-ethyl-5,6,7,8-tetrahydrocyclohepta[b]pyrrol-1(4H)-yl]-3,5-dihydroxyheptanoic acid |
| OpenEye OEToolkits | 1.5.0 | (3R,5R)-7-[2-ethyl-3-[(4-phenylphenyl)carbamoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrrol-1-yl]-3,5-dihydroxy-heptanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)CC(O)CC(O)CCn1c(c(c2c1CCCCC2)C(=O)Nc4ccc(c3ccccc3)cc4)CC |
| SMILES_CANONICAL | CACTVS | 3.341 | CCc1n(CC[C@@H](O)C[C@@H](O)CC(O)=O)c2CCCCCc2c1C(=O)Nc3ccc(cc3)c4ccccc4 |
| SMILES | CACTVS | 3.341 | CCc1n(CC[CH](O)C[CH](O)CC(O)=O)c2CCCCCc2c1C(=O)Nc3ccc(cc3)c4ccccc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCc1c(c2c(n1CC[C@H](C[C@H](CC(=O)O)O)O)CCCCC2)C(=O)Nc3ccc(cc3)c4ccccc4 |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCc1c(c2c(n1CCC(CC(CC(=O)O)O)O)CCCCC2)C(=O)Nc3ccc(cc3)c4ccccc4 |
| InChI | InChI | 1.03 | InChI=1S/C31H38N2O5/c1-2-27-30(31(38)32-23-15-13-22(14-16-23)21-9-5-3-6-10-21)26-11-7-4-8-12-28(26)33(27)18-17-24(34)19-25(35)20-29(36)37/h3,5-6,9-10,13-16,24-25,34-35H,2,4,7-8,11-12,17-20H2,1H3,(H,32,38)(H,36,37)/t24-,25-/m1/s1 |
| InChIKey | InChI | 1.03 | OUBFNRRLNMXSKZ-JWQCQUIFSA-N |
