S74
Summary
Name: | 3-{4-[(1-{[(1s,2R,3S)-2,3-diphenylcyclopropyl]carbamoyl}piperidin-4-yl)oxy]phenyl}propanoic acid |
Formula: | C30 H32 N2 O4 |
Formal charge: | 0 |
Formula weight: | 484.586 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | 3-{4-[(1-{[(1s,2R,3S)-2,3-diphenylcyclopropyl]carbamoyl}piperidin-4-yl)oxy]phenyl}propanoic acid |
OpenEye OEToolkits | 1.9.2 | 3-[4-[1-[[(2S,3R)-2,3-diphenylcyclopropyl]carbamoyl]piperidin-4-yl]oxyphenyl]propanoic acid |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=C(NC3C(c1ccccc1)C3c2ccccc2)N5CCC(Oc4ccc(cc4)CCC(=O)O)CC5 |
InChI | InChI | 1.03 | InChI=1S/C30H32N2O4/c33-26(34)16-13-21-11-14-24(15-12-21)36-25-17-19-32(20-18-25)30(35)31-29-27(22-7-3-1-4-8-22)28(29)23-9-5-2-6-10-23/h1-12,14-15,25,27-29H,13,16-20H2,(H,31,35)(H,33,34)/t27-,28+,29+ |
InChIKey | InChI | 1.03 | VQQDJLMIDZHNMF-WLNZHLEZSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)CCc1ccc(O[C@H]2CCN(CC2)C(=O)N[C@@H]3[C@H]([C@H]3c4ccccc4)c5ccccc5)cc1 |
SMILES | CACTVS | 3.385 | OC(=O)CCc1ccc(O[CH]2CCN(CC2)C(=O)N[CH]3[CH]([CH]3c4ccccc4)c5ccccc5)cc1 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1ccc(cc1)[C@@H]2[C@@H](C2NC(=O)N3CCC(CC3)Oc4ccc(cc4)CCC(=O)O)c5ccccc5 |
SMILES | OpenEye OEToolkits | 1.9.2 | c1ccc(cc1)C2C(C2NC(=O)N3CCC(CC3)Oc4ccc(cc4)CCC(=O)O)c5ccccc5 |