2-[4-[[(2S)-2-hydroxy-2-phenylethyl]amino]-2-oxo-1H-pyridin-3-yl]-1H-benzimidazole-4-carboxylic acid;methyl 2-[4-[[(2S)-2-hydroxy-2-phenylethyl]amino]-2-oxo-1H-pyridin-3-yl]-1H-benzimidazole-4-carboxylate

C43H38N8O8 — CID 157148135

IUPAC2-[4-[[(2S)-2-hydroxy-2-phenylethyl]amino]-2-oxo-1H-pyridin-3-yl]-1H-benzimidazole-4-carboxylic acid;methyl 2-[4-[[(2S)-2-hydroxy-2-phenylethyl]amino]-2-oxo-1H-pyridin-3-yl]-1H-benzimidazole-4-carboxylate
SMILESCOC(=O)c1cccc2[nH]c(-c3c(NC[C@@H](O)c4ccccc4)cc[nH]c3=O)nc12.O=C(O)c1cccc2[nH]c(-c3c(NC[C@@H](O)c4ccccc4)cc[nH]c3=O)nc12
InChIInChI=1S/C22H20N4O4.C21H18N4O4/c1-30-22(29)14-8-5-9-16-19(14)26-20(25-16)18-15(10-11-23-21(18)28)24-12-17(27)13-6-3-2-4-7-13;26-16(12-5-2-1-3-6-12)11-23-14-9-10-22-20(27)17(14)19-24-15-8-4-7-13(21(28)29)18(15)25-19/h2-11,17,27H,12H2,1H3,(H,25,26)(H2,23,24,28);1-10,16,26H,11H2,(H,24,25)(H,28,29)(H2,22,23,27)/t17-;16-/m11/s1
InChIKeyAKYCGZPYKLTSPG-IWOKJYGASA-N
MW794.83 g/mol
LogP5.61
Rot. Bonds12

About 2-[4-[[(2S)-2-hydroxy-2-phenylethyl]amino]-2-oxo-1H-pyridin-3-yl]-1H-benzimidazole-4-carboxylic acid;methyl 2-[4-[[(2S)-2-hydroxy-2-phenylethyl]amino]-2-oxo-1H-pyridin-3-yl]-1H-benzimidazole-4-carboxylate

2-[4-[[(2S)-2-hydroxy-2-phenylethyl]amino]-2-oxo-1H-pyridin-3-yl]-1H-benzimidazole-4-carboxylic acid;methyl 2-[4-[[(2S)-2-hydroxy-2-phenylethyl]amino]-2-oxo-1H-pyridin-3-yl]-1H-benzimidazole-4-carboxylate (PubChem CID 157148135) has the molecular formula C43H38N8O8 and a molecular weight of 794.83 g/mol. Its IUPAC name is 2-[4-[[(2S)-2-hydroxy-2-phenylethyl]amino]-2-oxo-1H-pyridin-3-yl]-1H-benzimidazole-4-carboxylic acid;methyl 2-[4-[[(2S)-2-hydroxy-2-phenylethyl]amino]-2-oxo-1H-pyridin-3-yl]-1H-benzimidazole-4-carboxylate.

Molecular Properties

Compound Name2-[4-[[(2S)-2-hydroxy-2-phenylethyl]amino]-2-oxo-1H-pyridin-3-yl]-1H-benzimidazole-4-carboxylic acid;methyl 2-[4-[[(2S)-2-hydroxy-2-phenylethyl]amino]-2-oxo-1H-pyridin-3-yl]-1H-benzimidazole-4-carboxylate
PubChem CID157148135
Molecular FormulaC43H38N8O8
Molecular Weight794.83 g/mol
Exact Mass794.28
IUPAC Name2-[4-[[(2S)-2-hydroxy-2-phenylethyl]amino]-2-oxo-1H-pyridin-3-yl]-1H-benzimidazole-4-carboxylic acid;methyl 2-[4-[[(2S)-2-hydroxy-2-phenylethyl]amino]-2-oxo-1H-pyridin-3-yl]-1H-benzimidazole-4-carboxylate
SMILESCOC(=O)c1cccc2[nH]c(-c3c(NC[C@@H](O)c4ccccc4)cc[nH]c3=O)nc12.O=C(O)c1cccc2[nH]c(-c3c(NC[C@@H](O)c4ccccc4)cc[nH]c3=O)nc12
InChIInChI=1S/C22H20N4O4.C21H18N4O4/c1-30-22(29)14-8-5-9-16-19(14)26-20(25-16)18-15(10-11-23-21(18)28)24-12-17(27)13-6-3-2-4-7-13;26-16(12-5-2-1-3-6-12)11-23-14-9-10-22-20(27)17(14)19-24-15-8-4-7-13(21(28)29)18(15)25-19/h2-11,17,27H,12H2,1H3,(H,25,26)(H2,23,24,28);1-10,16,26H,11H2,(H,24,25)(H,28,29)(H2,22,23,27)/t17-;16-/m11/s1
InChIKeyAKYCGZPYKLTSPG-IWOKJYGASA-N
XLogP5.61
TPSA251.20 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500794.83
LogP ≤ 55.61
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

Analyze 2-[4-[[(2S)-2-hydroxy-2-phenylethyl]amino]-2-oxo-1H-pyridin-3-yl]-1H-benzimidazole-4-carboxylic acid;methyl 2-[4-[[(2S)-2-hydroxy-2-phenylethyl]amino]-2-oxo-1H-pyridin-3-yl]-1H-benzimidazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3R,4S)-N-(2-(Benzylamino)-4-((N-((benzyloxy)carbonyl)valyl)amino)-3-hydroxy-5-phenylpentanoyl)valine (2-benzimidazolyl)methylamide
CID 460235
(2S)-3-[[4-[[1H-benzimidazol-2-ylmethyl(cyclohexylcarbamoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 9830626
[(3S,4S)-1-benzoyl-4-[(6-methyl-1H-benzimidazol-2-yl)amino]pyrrolidin-3-yl] 4-phenylbenzoate
CID 72946537
ethyl 2-[4-(3-aminopyrrolidin-1-yl)phenyl]-1H-benzimidazole-4-carboxylate
CID 49830558
US10730832, Example 41
CID 145422723
benzyl N-[(2S)-1-[[(2S,3R,4R)-5-[[(2S)-1-(1H-benzimidazol-2-ylmethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-4-[[(2R)-2-hydroxy-2-phenylethyl]amino]-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 44363793
[4-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(E,2R,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]phenyl]methyl 2-(4-carbamoyl-1H-benzimidazol-2-yl)-2-methylpyrrolidine-1-carboxylate
CID 171344738
tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-[[(2S)-1-[[(2S)-1-[5-[2-(4-carbamoyl-1H-benzimidazol-2-yl)pyrrolidin-2-yl]pentylamino]-1-oxo-5-(phenylmethoxycarbonylamino)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate
CID 171352061
2-[5-(1-adamantyloxymethyl)-2-cyclohexyl-1H-imidazol-4-yl]-1H-benzimidazole-4-carboxylic acid
CID 9869511
benzyl 4-[2-(hydroxymethyl)-1H-benzimidazole-4-carbonyl]piperazine-1-carboxylate
CID 138028988
2-[(2R,3R)-3-[(2S,5S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-3-hydroxy-2-methylpropyl]-6-fluoro-1H-benzimidazole-4-carboxylic acid
CID 89425739
2-[3-[1,5,7,10,16,20,23,25,28,31-decamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,9,12,15,18,21,24,27,30,33-decaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-3-hydroxy-2-methylpropyl]-6-fluoro-1H-benzimidazole-4-carboxylic acid
CID 123917530

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(2S)-2-hydroxy-2-phenylethyl]amino]-2-oxo-1H-pyridin-3-yl]-1H-benzimidazole-4-carboxylic acid;methyl 2-[4-[[(2S)-2-hydroxy-2-phenylethyl]amino]-2-oxo-1H-pyridin-3-yl]-1H-benzimidazole-4-carboxylate?
The IUPAC name of 2-[4-[[(2S)-2-hydroxy-2-phenylethyl]amino]-2-oxo-1H-pyridin-3-yl]-1H-benzimidazole-4-carboxylic acid;methyl 2-[4-[[(2S)-2-hydroxy-2-phenylethyl]amino]-2-oxo-1H-pyridin-3-yl]-1H-benzimidazole-4-carboxylate (CID 157148135) is 2-[4-[[(2S)-2-hydroxy-2-phenylethyl]amino]-2-oxo-1H-pyridin-3-yl]-1H-benzimidazole-4-carboxylic acid;methyl 2-[4-[[(2S)-2-hydroxy-2-phenylethyl]amino]-2-oxo-1H-pyridin-3-yl]-1H-benzimidazole-4-carboxylate.
What is the SMILES notation for 2-[4-[[(2S)-2-hydroxy-2-phenylethyl]amino]-2-oxo-1H-pyridin-3-yl]-1H-benzimidazole-4-carboxylic acid;methyl 2-[4-[[(2S)-2-hydroxy-2-phenylethyl]amino]-2-oxo-1H-pyridin-3-yl]-1H-benzimidazole-4-carboxylate?
The canonical SMILES for 2-[4-[[(2S)-2-hydroxy-2-phenylethyl]amino]-2-oxo-1H-pyridin-3-yl]-1H-benzimidazole-4-carboxylic acid;methyl 2-[4-[[(2S)-2-hydroxy-2-phenylethyl]amino]-2-oxo-1H-pyridin-3-yl]-1H-benzimidazole-4-carboxylate is COC(=O)c1cccc2[nH]c(-c3c(NC[C@@H](O)c4ccccc4)cc[nH]c3=O)nc12.O=C(O)c1cccc2[nH]c(-c3c(NC[C@@H](O)c4ccccc4)cc[nH]c3=O)nc12.
What is the InChIKey of 2-[4-[[(2S)-2-hydroxy-2-phenylethyl]amino]-2-oxo-1H-pyridin-3-yl]-1H-benzimidazole-4-carboxylic acid;methyl 2-[4-[[(2S)-2-hydroxy-2-phenylethyl]amino]-2-oxo-1H-pyridin-3-yl]-1H-benzimidazole-4-carboxylate?
The InChIKey is AKYCGZPYKLTSPG-IWOKJYGASA-N. The full InChI is InChI=1S/C22H20N4O4.C21H18N4O4/c1-30-22(29)14-8-5-9-16-19(14)26-20(25-16)18-15(10-11-23-21(18)28)24-12-17(27)13-6-3-2-4-7-13;26-16(12-5-2-1-3-6-12)11-23-14-9-10-22-20(27)17(14)19-24-15-8-4-7-13(21(28)29)18(15)25-19/h2-11,17,27H,12H2,1H3,(H,25,26)(H2,23,24,28);1-10,16,26H,11H2,(H,24,25)(H,28,29)(H2,22,23,27)/t17-;16-/m11/s1.
What are the key properties of 2-[4-[[(2S)-2-hydroxy-2-phenylethyl]amino]-2-oxo-1H-pyridin-3-yl]-1H-benzimidazole-4-carboxylic acid;methyl 2-[4-[[(2S)-2-hydroxy-2-phenylethyl]amino]-2-oxo-1H-pyridin-3-yl]-1H-benzimidazole-4-carboxylate?
2-[4-[[(2S)-2-hydroxy-2-phenylethyl]amino]-2-oxo-1H-pyridin-3-yl]-1H-benzimidazole-4-carboxylic acid;methyl 2-[4-[[(2S)-2-hydroxy-2-phenylethyl]amino]-2-oxo-1H-pyridin-3-yl]-1H-benzimidazole-4-carboxylate has a molecular weight of 794.83 g/mol, XLogP of 5.61, 12 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(2S)-2-hydroxy-2-phenylethyl]amino]-2-oxo-1H-pyridin-3-yl]-1H-benzimidazole-4-carboxylic acid;methyl 2-[4-[[(2S)-2-hydroxy-2-phenylethyl]amino]-2-oxo-1H-pyridin-3-yl]-1H-benzimidazole-4-carboxylate is sourced from PubChem (CID 157148135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).