(2S)-3-anilino-2-[(2-pyridin-1-ium-4-yl-3H-benzimidazole-5-carbonyl)amino]propanoic acid

C22H20N5O3+ — CID 59880011

IUPAC(2S)-3-anilino-2-[(2-pyridin-1-ium-4-yl-3H-benzimidazole-5-carbonyl)amino]propanoic acid
SMILESO=C(N[C@@H](CNc1ccccc1)C(=O)O)c1ccc2nc(-c3cc[nH+]cc3)[nH]c2c1
InChIInChI=1S/C22H19N5O3/c28-21(27-19(22(29)30)13-24-16-4-2-1-3-5-16)15-6-7-17-18(12-15)26-20(25-17)14-8-10-23-11-9-14/h1-12,19,24H,13H2,(H,25,26)(H,27,28)(H,29,30)/p+1/t19-/m0/s1
InChIKeyXQBIQQOFQYSRHR-IBGZPJMESA-O
MW402.43 g/mol
LogP2.34
Rot. Bonds7

About (2S)-3-anilino-2-[(2-pyridin-1-ium-4-yl-3H-benzimidazole-5-carbonyl)amino]propanoic acid

(2S)-3-anilino-2-[(2-pyridin-1-ium-4-yl-3H-benzimidazole-5-carbonyl)amino]propanoic acid (PubChem CID 59880011) has the molecular formula C22H20N5O3+ and a molecular weight of 402.43 g/mol. Its IUPAC name is (2S)-3-anilino-2-[(2-pyridin-1-ium-4-yl-3H-benzimidazole-5-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-anilino-2-[(2-pyridin-1-ium-4-yl-3H-benzimidazole-5-carbonyl)amino]propanoic acid
PubChem CID59880011
Molecular FormulaC22H20N5O3+
Molecular Weight402.43 g/mol
Exact Mass402.16
IUPAC Name(2S)-3-anilino-2-[(2-pyridin-1-ium-4-yl-3H-benzimidazole-5-carbonyl)amino]propanoic acid
SMILESO=C(N[C@@H](CNc1ccccc1)C(=O)O)c1ccc2nc(-c3cc[nH+]cc3)[nH]c2c1
InChIInChI=1S/C22H19N5O3/c28-21(27-19(22(29)30)13-24-16-4-2-1-3-5-16)15-6-7-17-18(12-15)26-20(25-17)14-8-10-23-11-9-14/h1-12,19,24H,13H2,(H,25,26)(H,27,28)(H,29,30)/p+1/t19-/m0/s1
InChIKeyXQBIQQOFQYSRHR-IBGZPJMESA-O
XLogP2.34
TPSA121.25 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 52.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (2S)-3-anilino-2-[(2-pyridin-1-ium-4-yl-3H-benzimidazole-5-carbonyl)amino]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

N-(4-phenylbutan-2-yl)-2-pyridin-1-ium-4-yl-3H-benzimidazole-5-carboxamide
CID 18686014
2-phenyl-3H-benzimidazole-5-carbohydrazide
CID 17010632
2-[[2-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-3H-benzimidazole-5-carbonyl]amino]-3-anilinopropanoic acid;propan-2-one
CID 142034895
bis(2-phenyl-3H-benzimidazol-5-yl)methanone
CID 174583837
N-[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]-2-pyridin-4-yl-3H-benzimidazole-5-carboxamide
CID 59879984
N-(2-acetamidoethyl)-2-phenyl-3H-benzimidazole-5-carboxamide
CID 110766096
2-[(2-pyridin-4-yl-3H-benzimidazole-5-carbonyl)amino]-3-(3,4,5-trimethoxyphenyl)propanoic acid
CID 18685870
methane;(2S)-2-[(2-pyridin-4-yl-3H-benzimidazole-5-carbonyl)amino]-3-(3,4,5-trimethoxyphenyl)propanoic acid
CID 159311933
ethyl (3S)-3-(4-bromophenyl)-3-[(2-phenyl-3H-benzimidazole-5-carbonyl)amino]propanoate
CID 166335294
N-hydroxy-2-(3-phenylphenyl)-3H-benzimidazole-5-carboxamide
CID 122690127
2-phenyl-N-(pyridin-2-ylmethyl)-3H-benzimidazole-5-carboxamide
CID 110766091
methyl 3-(benzenesulfinyl)-2-[(2-pyridin-4-yl-3H-benzimidazole-5-carbonyl)amino]propanoate
CID 18685918

Frequently Asked Questions

What is the IUPAC name of (2S)-3-anilino-2-[(2-pyridin-1-ium-4-yl-3H-benzimidazole-5-carbonyl)amino]propanoic acid?
The IUPAC name of (2S)-3-anilino-2-[(2-pyridin-1-ium-4-yl-3H-benzimidazole-5-carbonyl)amino]propanoic acid (CID 59880011) is (2S)-3-anilino-2-[(2-pyridin-1-ium-4-yl-3H-benzimidazole-5-carbonyl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-anilino-2-[(2-pyridin-1-ium-4-yl-3H-benzimidazole-5-carbonyl)amino]propanoic acid?
The canonical SMILES for (2S)-3-anilino-2-[(2-pyridin-1-ium-4-yl-3H-benzimidazole-5-carbonyl)amino]propanoic acid is O=C(N[C@@H](CNc1ccccc1)C(=O)O)c1ccc2nc(-c3cc[nH+]cc3)[nH]c2c1.
What is the InChIKey of (2S)-3-anilino-2-[(2-pyridin-1-ium-4-yl-3H-benzimidazole-5-carbonyl)amino]propanoic acid?
The InChIKey is XQBIQQOFQYSRHR-IBGZPJMESA-O. The full InChI is InChI=1S/C22H19N5O3/c28-21(27-19(22(29)30)13-24-16-4-2-1-3-5-16)15-6-7-17-18(12-15)26-20(25-17)14-8-10-23-11-9-14/h1-12,19,24H,13H2,(H,25,26)(H,27,28)(H,29,30)/p+1/t19-/m0/s1.
What are the key properties of (2S)-3-anilino-2-[(2-pyridin-1-ium-4-yl-3H-benzimidazole-5-carbonyl)amino]propanoic acid?
(2S)-3-anilino-2-[(2-pyridin-1-ium-4-yl-3H-benzimidazole-5-carbonyl)amino]propanoic acid has a molecular weight of 402.43 g/mol, XLogP of 2.34, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-anilino-2-[(2-pyridin-1-ium-4-yl-3H-benzimidazole-5-carbonyl)amino]propanoic acid is sourced from PubChem (CID 59880011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).