NG0
Summary
Name: | N-[(2S)-2-{[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]methyl}-3-phenylpropanoyl]glycine |
Synonyms: | Alvimopan |
Formula: | C25 H32 N2 O4 |
Formal charge: | 0 |
Formula weight: | 424.533 Da |
Component type: | non-polymer |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | N-[(2S)-2-{[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]methyl}-3-phenylpropanoyl]glycine |
OpenEye OEToolkits | 2.0.7 | 2-[[(2~{S})-2-[[(3~{R},4~{R})-4-(3-hydroxyphenyl)-3,4-dimethyl-piperidin-1-yl]methyl]-3-phenyl-propanoyl]amino]ethanoic acid |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=C(O)CNC(=O)C(Cc1ccccc1)CN1CCC(C)(C(C)C1)c1cccc(O)c1 |
InChI | InChI | 1.03 | InChI=1S/C25H32N2O4/c1-18-16-27(12-11-25(18,2)21-9-6-10-22(28)14-21)17-20(24(31)26-15-23(29)30)13-19-7-4-3-5-8-19/h3-10,14,18,20,28H,11-13,15-17H2,1-2H3,(H,26,31)(H,29,30)/t18-,20-,25+/m0/s1 |
InChIKey | InChI | 1.03 | UPNUIXSCZBYVBB-JVFUWBCBSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]1CN(CC[C@@]1(C)c2cccc(O)c2)C[C@H](Cc3ccccc3)C(=O)NCC(O)=O |
SMILES | CACTVS | 3.385 | C[CH]1CN(CC[C]1(C)c2cccc(O)c2)C[CH](Cc3ccccc3)C(=O)NCC(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H]1CN(CC[C@@]1(C)c2cccc(c2)O)C[C@H](Cc3ccccc3)C(=O)NCC(=O)O |
SMILES | OpenEye OEToolkits | 2.0.7 | CC1CN(CCC1(C)c2cccc(c2)O)CC(Cc3ccccc3)C(=O)NCC(=O)O |