2-[[2-[2-(methylamino)pyrimidin-4-yl]-3H-benzimidazole-5-carbonyl]amino]-3-(N-phenylanilino)propanoic acid

C28H25N7O3 — CID 68948081

IUPAC2-[[2-[2-(methylamino)pyrimidin-4-yl]-3H-benzimidazole-5-carbonyl]amino]-3-(N-phenylanilino)propanoic acid
SMILESCNc1nccc(-c2nc3ccc(C(=O)NC(CN(c4ccccc4)c4ccccc4)C(=O)O)cc3[nH]2)n1
InChIInChI=1S/C28H25N7O3/c1-29-28-30-15-14-22(34-28)25-31-21-13-12-18(16-23(21)32-25)26(36)33-24(27(37)38)17-35(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-16,24H,17H2,1H3,(H,31,32)(H,33,36)(H,37,38)(H,29,30,34)
InChIKeyWBYGLMPVVDVQBB-UHFFFAOYSA-N
MW507.55 g/mol
LogP4.08
Rot. Bonds9

About 2-[[2-[2-(methylamino)pyrimidin-4-yl]-3H-benzimidazole-5-carbonyl]amino]-3-(N-phenylanilino)propanoic acid

2-[[2-[2-(methylamino)pyrimidin-4-yl]-3H-benzimidazole-5-carbonyl]amino]-3-(N-phenylanilino)propanoic acid (PubChem CID 68948081) has the molecular formula C28H25N7O3 and a molecular weight of 507.55 g/mol. Its IUPAC name is 2-[[2-[2-(methylamino)pyrimidin-4-yl]-3H-benzimidazole-5-carbonyl]amino]-3-(N-phenylanilino)propanoic acid.

Molecular Properties

Compound Name2-[[2-[2-(methylamino)pyrimidin-4-yl]-3H-benzimidazole-5-carbonyl]amino]-3-(N-phenylanilino)propanoic acid
PubChem CID68948081
Molecular FormulaC28H25N7O3
Molecular Weight507.55 g/mol
Exact Mass507.20
IUPAC Name2-[[2-[2-(methylamino)pyrimidin-4-yl]-3H-benzimidazole-5-carbonyl]amino]-3-(N-phenylanilino)propanoic acid
SMILESCNc1nccc(-c2nc3ccc(C(=O)NC(CN(c4ccccc4)c4ccccc4)C(=O)O)cc3[nH]2)n1
InChIInChI=1S/C28H25N7O3/c1-29-28-30-15-14-22(34-28)25-31-21-13-12-18(16-23(21)32-25)26(36)33-24(27(37)38)17-35(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-16,24H,17H2,1H3,(H,31,32)(H,33,36)(H,37,38)(H,29,30,34)
InChIKeyWBYGLMPVVDVQBB-UHFFFAOYSA-N
XLogP4.08
TPSA136.13 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.55
LogP ≤ 54.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-benzamido-3-(N-phenylanilino)propanoic acid
CID 66987066
methyl 2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]-3-[(4-phenylpyrimidin-2-yl)amino]propanoate
CID 69380497
(2S)-3-anilino-2-[(2-pyridin-1-ium-4-yl-3H-benzimidazole-5-carbonyl)amino]propanoic acid
CID 59880011
2-phenyl-3H-benzimidazole-5-carbohydrazide
CID 17010632
(2S)-2-[2-[2-(methylamino)pyrimidin-4-yl]indol-1-yl]-3-(N-phenylanilino)propanehydrazide
CID 141083082
2-(quinoline-6-carbonylamino)pentanoic acid
CID 62849349
methyl 3-(benzenesulfinyl)-2-[(2-pyridin-4-yl-3H-benzimidazole-5-carbonyl)amino]propanoate
CID 18685918
[2-[2-(methylamino)pyrimidin-4-yl]-1H-indol-5-yl] N-[1-(2-hydroxyethylamino)-1-oxo-3-(N-pyrimidin-2-ylanilino)propan-2-yl]carbamate
CID 91360305
2-(quinoline-6-carbonylamino)butanoic acid
CID 62848486
2-[(2-pyridin-4-yl-3H-benzimidazole-5-carbonyl)amino]-3-(3,4,5-trimethoxyphenyl)propanoic acid
CID 18685870
N-[(2S)-1-amino-1-oxo-3-(N-pyrimidin-2-ylanilino)propan-2-yl]-1H-indole-5-carboxamide
CID 141369297
methane;(2S)-2-[(2-pyridin-4-yl-3H-benzimidazole-5-carbonyl)amino]-3-(3,4,5-trimethoxyphenyl)propanoic acid
CID 159311933

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-(methylamino)pyrimidin-4-yl]-3H-benzimidazole-5-carbonyl]amino]-3-(N-phenylanilino)propanoic acid?
The IUPAC name of 2-[[2-[2-(methylamino)pyrimidin-4-yl]-3H-benzimidazole-5-carbonyl]amino]-3-(N-phenylanilino)propanoic acid (CID 68948081) is 2-[[2-[2-(methylamino)pyrimidin-4-yl]-3H-benzimidazole-5-carbonyl]amino]-3-(N-phenylanilino)propanoic acid.
What is the SMILES notation for 2-[[2-[2-(methylamino)pyrimidin-4-yl]-3H-benzimidazole-5-carbonyl]amino]-3-(N-phenylanilino)propanoic acid?
The canonical SMILES for 2-[[2-[2-(methylamino)pyrimidin-4-yl]-3H-benzimidazole-5-carbonyl]amino]-3-(N-phenylanilino)propanoic acid is CNc1nccc(-c2nc3ccc(C(=O)NC(CN(c4ccccc4)c4ccccc4)C(=O)O)cc3[nH]2)n1.
What is the InChIKey of 2-[[2-[2-(methylamino)pyrimidin-4-yl]-3H-benzimidazole-5-carbonyl]amino]-3-(N-phenylanilino)propanoic acid?
The InChIKey is WBYGLMPVVDVQBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N7O3/c1-29-28-30-15-14-22(34-28)25-31-21-13-12-18(16-23(21)32-25)26(36)33-24(27(37)38)17-35(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-16,24H,17H2,1H3,(H,31,32)(H,33,36)(H,37,38)(H,29,30,34).
What are the key properties of 2-[[2-[2-(methylamino)pyrimidin-4-yl]-3H-benzimidazole-5-carbonyl]amino]-3-(N-phenylanilino)propanoic acid?
2-[[2-[2-(methylamino)pyrimidin-4-yl]-3H-benzimidazole-5-carbonyl]amino]-3-(N-phenylanilino)propanoic acid has a molecular weight of 507.55 g/mol, XLogP of 4.08, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-(methylamino)pyrimidin-4-yl]-3H-benzimidazole-5-carbonyl]amino]-3-(N-phenylanilino)propanoic acid is sourced from PubChem (CID 68948081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).