(2S)-3-cyclopropyl-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]propanoic acid

C26H32N4O4 — CID 137313822

IUPAC(2S)-3-cyclopropyl-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]propanoic acid
SMILESCc1cc(-c2nc3cc(CN[C@@H](CC4CC4)C(=O)O)ccc3n2CC2CCOCC2)c[nH]c1=O
InChIInChI=1S/C26H32N4O4/c1-16-10-20(14-28-25(16)31)24-29-21-12-19(13-27-22(26(32)33)11-17-2-3-17)4-5-23(21)30(24)15-18-6-8-34-9-7-18/h4-5,10,12,14,17-18,22,27H,2-3,6-9,11,13,15H2,1H3,(H,28,31)(H,32,33)/t22-/m0/s1
InChIKeyZWJSQGFMTOJASR-QFIPXVFZSA-N
MW464.57 g/mol
LogP3.47
Rot. Bonds9

About (2S)-3-cyclopropyl-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]propanoic acid

(2S)-3-cyclopropyl-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]propanoic acid (PubChem CID 137313822) has the molecular formula C26H32N4O4 and a molecular weight of 464.57 g/mol. Its IUPAC name is (2S)-3-cyclopropyl-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-cyclopropyl-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]propanoic acid
PubChem CID137313822
Molecular FormulaC26H32N4O4
Molecular Weight464.57 g/mol
Exact Mass464.24
IUPAC Name(2S)-3-cyclopropyl-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]propanoic acid
SMILESCc1cc(-c2nc3cc(CN[C@@H](CC4CC4)C(=O)O)ccc3n2CC2CCOCC2)c[nH]c1=O
InChIInChI=1S/C26H32N4O4/c1-16-10-20(14-28-25(16)31)24-29-21-12-19(13-27-22(26(32)33)11-17-2-3-17)4-5-23(21)30(24)15-18-6-8-34-9-7-18/h4-5,10,12,14,17-18,22,27H,2-3,6-9,11,13,15H2,1H3,(H,28,31)(H,32,33)/t22-/m0/s1
InChIKeyZWJSQGFMTOJASR-QFIPXVFZSA-N
XLogP3.47
TPSA109.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-cyclopropyl-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]propanoic acid?
The IUPAC name of (2S)-3-cyclopropyl-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]propanoic acid (CID 137313822) is (2S)-3-cyclopropyl-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]propanoic acid.
What is the SMILES notation for (2S)-3-cyclopropyl-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]propanoic acid?
The canonical SMILES for (2S)-3-cyclopropyl-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]propanoic acid is Cc1cc(-c2nc3cc(CN[C@@H](CC4CC4)C(=O)O)ccc3n2CC2CCOCC2)c[nH]c1=O.
What is the InChIKey of (2S)-3-cyclopropyl-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]propanoic acid?
The InChIKey is ZWJSQGFMTOJASR-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H32N4O4/c1-16-10-20(14-28-25(16)31)24-29-21-12-19(13-27-22(26(32)33)11-17-2-3-17)4-5-23(21)30(24)15-18-6-8-34-9-7-18/h4-5,10,12,14,17-18,22,27H,2-3,6-9,11,13,15H2,1H3,(H,28,31)(H,32,33)/t22-/m0/s1.
What are the key properties of (2S)-3-cyclopropyl-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]propanoic acid?
(2S)-3-cyclopropyl-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]propanoic acid has a molecular weight of 464.57 g/mol, XLogP of 3.47, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-cyclopropyl-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]propanoic acid is sourced from PubChem (CID 137313822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).