(2S)-2-[[1-ethyl-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazol-5-yl]methylamino]-4-methylpentanoic acid

C22H28N4O3 — CID 137313706

IUPAC(2S)-2-[[1-ethyl-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazol-5-yl]methylamino]-4-methylpentanoic acid
SMILESCCn1c(-c2c[nH]c(=O)c(C)c2)nc2cc(CN[C@@H](CC(C)C)C(=O)O)ccc21
InChIInChI=1S/C22H28N4O3/c1-5-26-19-7-6-15(11-23-18(22(28)29)8-13(2)3)10-17(19)25-20(26)16-9-14(4)21(27)24-12-16/h6-7,9-10,12-13,18,23H,5,8,11H2,1-4H3,(H,24,27)(H,28,29)/t18-/m0/s1
InChIKeyXHNKUVSJGJSCNJ-SFHVURJKSA-N
MW396.49 g/mol
LogP3.31
Rot. Bonds8

About (2S)-2-[[1-ethyl-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazol-5-yl]methylamino]-4-methylpentanoic acid

(2S)-2-[[1-ethyl-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazol-5-yl]methylamino]-4-methylpentanoic acid (PubChem CID 137313706) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is (2S)-2-[[1-ethyl-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazol-5-yl]methylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-ethyl-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazol-5-yl]methylamino]-4-methylpentanoic acid
PubChem CID137313706
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name(2S)-2-[[1-ethyl-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazol-5-yl]methylamino]-4-methylpentanoic acid
SMILESCCn1c(-c2c[nH]c(=O)c(C)c2)nc2cc(CN[C@@H](CC(C)C)C(=O)O)ccc21
InChIInChI=1S/C22H28N4O3/c1-5-26-19-7-6-15(11-23-18(22(28)29)8-13(2)3)10-17(19)25-20(26)16-9-14(4)21(27)24-12-16/h6-7,9-10,12-13,18,23H,5,8,11H2,1-4H3,(H,24,27)(H,28,29)/t18-/m0/s1
InChIKeyXHNKUVSJGJSCNJ-SFHVURJKSA-N
XLogP3.31
TPSA100.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 56650694
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3-(N-[2-[(4-carbamimidoyl-2-fluoroanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-2,4-difluoroanilino)propanoic acid
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CID 2768966
(2S)-2-[[4-[[3-[(1-isopentylbenzimidazol-2-yl)methyl]-2-oxo-benzimidazol-1-yl]methyl]benzoyl]amino]butanedioic acid
CID 3010845
3-({2-[(4-Carbamimidoyl-phenylamino)-methyl]-1-methyl-1H-benzoimidazole-5-carbonyl}-phenyl-amino)-propionic acid
CID 9890882
L-Alanine,3-(ethylphenylamino)-N-[[2-(4-pyridinyl)-1H-benzimidazol-6-yl]carbonyl]-
CID 9932374
[4-(2-Ethyl-5,7-dimethyl-imidazo[4,5-b]pyridin-3-ylmethyl)-phenylamino]-phenyl-acetic acid
CID 10409549
({2-[2-(4-Carbamimidoyl-phenyl)-ethyl]-1-methyl-1H-benzoimidazole-5-carbonyl}-phenyl-amino)-acetic acid
CID 10928554

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-ethyl-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazol-5-yl]methylamino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[1-ethyl-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazol-5-yl]methylamino]-4-methylpentanoic acid (CID 137313706) is (2S)-2-[[1-ethyl-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazol-5-yl]methylamino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[1-ethyl-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazol-5-yl]methylamino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[1-ethyl-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazol-5-yl]methylamino]-4-methylpentanoic acid is CCn1c(-c2c[nH]c(=O)c(C)c2)nc2cc(CN[C@@H](CC(C)C)C(=O)O)ccc21.
What is the InChIKey of (2S)-2-[[1-ethyl-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazol-5-yl]methylamino]-4-methylpentanoic acid?
The InChIKey is XHNKUVSJGJSCNJ-SFHVURJKSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-5-26-19-7-6-15(11-23-18(22(28)29)8-13(2)3)10-17(19)25-20(26)16-9-14(4)21(27)24-12-16/h6-7,9-10,12-13,18,23H,5,8,11H2,1-4H3,(H,24,27)(H,28,29)/t18-/m0/s1.
What are the key properties of (2S)-2-[[1-ethyl-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazol-5-yl]methylamino]-4-methylpentanoic acid?
(2S)-2-[[1-ethyl-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazol-5-yl]methylamino]-4-methylpentanoic acid has a molecular weight of 396.49 g/mol, XLogP of 3.31, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-ethyl-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazol-5-yl]methylamino]-4-methylpentanoic acid is sourced from PubChem (CID 137313706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).