2-[(2-pyridin-4-yl-3H-benzimidazole-5-carbonyl)amino]-3-(3,4,5-trimethoxyphenyl)propanoic acid

C25H24N4O6 — CID 18685870

IUPAC2-[(2-pyridin-4-yl-3H-benzimidazole-5-carbonyl)amino]-3-(3,4,5-trimethoxyphenyl)propanoic acid
SMILESCOc1cc(CC(NC(=O)c2ccc3nc(-c4ccncc4)[nH]c3c2)C(=O)O)cc(OC)c1OC
InChIInChI=1S/C25H24N4O6/c1-33-20-11-14(12-21(34-2)22(20)35-3)10-19(25(31)32)29-24(30)16-4-5-17-18(13-16)28-23(27-17)15-6-8-26-9-7-15/h4-9,11-13,19H,10H2,1-3H3,(H,27,28)(H,29,30)(H,31,32)
InChIKeyQOMNOQPZNOWLHN-UHFFFAOYSA-N
MW476.49 g/mol
LogP3.08
Rot. Bonds9

About 2-[(2-pyridin-4-yl-3H-benzimidazole-5-carbonyl)amino]-3-(3,4,5-trimethoxyphenyl)propanoic acid

2-[(2-pyridin-4-yl-3H-benzimidazole-5-carbonyl)amino]-3-(3,4,5-trimethoxyphenyl)propanoic acid (PubChem CID 18685870) has the molecular formula C25H24N4O6 and a molecular weight of 476.49 g/mol. Its IUPAC name is 2-[(2-pyridin-4-yl-3H-benzimidazole-5-carbonyl)amino]-3-(3,4,5-trimethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-[(2-pyridin-4-yl-3H-benzimidazole-5-carbonyl)amino]-3-(3,4,5-trimethoxyphenyl)propanoic acid
PubChem CID18685870
Molecular FormulaC25H24N4O6
Molecular Weight476.49 g/mol
Exact Mass476.17
IUPAC Name2-[(2-pyridin-4-yl-3H-benzimidazole-5-carbonyl)amino]-3-(3,4,5-trimethoxyphenyl)propanoic acid
SMILESCOc1cc(CC(NC(=O)c2ccc3nc(-c4ccncc4)[nH]c3c2)C(=O)O)cc(OC)c1OC
InChIInChI=1S/C25H24N4O6/c1-33-20-11-14(12-21(34-2)22(20)35-3)10-19(25(31)32)29-24(30)16-4-5-17-18(13-16)28-23(27-17)15-6-8-26-9-7-15/h4-9,11-13,19H,10H2,1-3H3,(H,27,28)(H,29,30)(H,31,32)
InChIKeyQOMNOQPZNOWLHN-UHFFFAOYSA-N
XLogP3.08
TPSA135.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.49
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[(2-pyridin-4-yl-3H-benzimidazole-5-carbonyl)amino]-3-(3,4,5-trimethoxyphenyl)propanoic acid with MolForge

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Related Compounds

methane;(2S)-2-[(2-pyridin-4-yl-3H-benzimidazole-5-carbonyl)amino]-3-(3,4,5-trimethoxyphenyl)propanoic acid
CID 159311933
N-[1-amino-3-(4-methylphenyl)-1-oxopropan-2-yl]-2-pyridin-4-yl-3H-benzimidazole-5-carboxamide
CID 18685990
methyl 2-[(2-pyridin-4-yl-3H-benzimidazole-5-carbonyl)amino]-3-pyrimidin-2-ylsulfanylpropanoate
CID 18685915
methyl 3-(benzenesulfinyl)-2-[(2-pyridin-4-yl-3H-benzimidazole-5-carbonyl)amino]propanoate
CID 18685918
N-[1-amino-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-2-pyridin-4-yl-3H-benzimidazole-5-carboxamide
CID 18685953
N-[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]-2-pyridin-4-yl-3H-benzimidazole-5-carboxamide
CID 59879984
N-[1-amino-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]-2-pyridin-4-yl-3H-benzimidazole-5-carboxamide
CID 18686024
3-methyl-4-oxo-4-(2-pyridin-4-yl-3H-benzimidazol-5-yl)butanoic acid
CID 19827878
N-[(2S)-1-amino-3-cyclopropyl-1-oxopropan-2-yl]-2-pyridin-4-yl-3H-benzimidazole-5-carboxamide
CID 59880041
N-(1-amino-3-methyl-1-oxobutan-2-yl)-2-pyridin-4-yl-3H-benzimidazole-5-carboxamide
CID 18685984
N-[1-amino-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]-2-pyridin-4-yl-3H-benzimidazole-5-carboxamide
CID 18685998
2-pyridin-4-yl-3H-benzimidazole-5-carboxylic acid
CID 2771800

Frequently Asked Questions

What is the IUPAC name of 2-[(2-pyridin-4-yl-3H-benzimidazole-5-carbonyl)amino]-3-(3,4,5-trimethoxyphenyl)propanoic acid?
The IUPAC name of 2-[(2-pyridin-4-yl-3H-benzimidazole-5-carbonyl)amino]-3-(3,4,5-trimethoxyphenyl)propanoic acid (CID 18685870) is 2-[(2-pyridin-4-yl-3H-benzimidazole-5-carbonyl)amino]-3-(3,4,5-trimethoxyphenyl)propanoic acid.
What is the SMILES notation for 2-[(2-pyridin-4-yl-3H-benzimidazole-5-carbonyl)amino]-3-(3,4,5-trimethoxyphenyl)propanoic acid?
The canonical SMILES for 2-[(2-pyridin-4-yl-3H-benzimidazole-5-carbonyl)amino]-3-(3,4,5-trimethoxyphenyl)propanoic acid is COc1cc(CC(NC(=O)c2ccc3nc(-c4ccncc4)[nH]c3c2)C(=O)O)cc(OC)c1OC.
What is the InChIKey of 2-[(2-pyridin-4-yl-3H-benzimidazole-5-carbonyl)amino]-3-(3,4,5-trimethoxyphenyl)propanoic acid?
The InChIKey is QOMNOQPZNOWLHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O6/c1-33-20-11-14(12-21(34-2)22(20)35-3)10-19(25(31)32)29-24(30)16-4-5-17-18(13-16)28-23(27-17)15-6-8-26-9-7-15/h4-9,11-13,19H,10H2,1-3H3,(H,27,28)(H,29,30)(H,31,32).
What are the key properties of 2-[(2-pyridin-4-yl-3H-benzimidazole-5-carbonyl)amino]-3-(3,4,5-trimethoxyphenyl)propanoic acid?
2-[(2-pyridin-4-yl-3H-benzimidazole-5-carbonyl)amino]-3-(3,4,5-trimethoxyphenyl)propanoic acid has a molecular weight of 476.49 g/mol, XLogP of 3.08, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-pyridin-4-yl-3H-benzimidazole-5-carbonyl)amino]-3-(3,4,5-trimethoxyphenyl)propanoic acid is sourced from PubChem (CID 18685870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).