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

C25H30N4O4 — CID 137313705

IUPAC2-cyclopropyl-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]acetic acid
SMILESCc1cc(-c2nc3cc(CNC(C(=O)O)C4CC4)ccc3n2CC2CCOCC2)c[nH]c1=O
InChIInChI=1S/C25H30N4O4/c1-15-10-19(13-27-24(15)30)23-28-20-11-17(12-26-22(25(31)32)18-3-4-18)2-5-21(20)29(23)14-16-6-8-33-9-7-16/h2,5,10-11,13,16,18,22,26H,3-4,6-9,12,14H2,1H3,(H,27,30)(H,31,32)
InChIKeyDLLOBJHAXXBTEC-UHFFFAOYSA-N
MW450.54 g/mol
LogP3.08
Rot. Bonds8

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

2-cyclopropyl-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]acetic acid (PubChem CID 137313705) has the molecular formula C25H30N4O4 and a molecular weight of 450.54 g/mol. Its IUPAC name is 2-cyclopropyl-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]acetic acid.

Molecular Properties

Compound Name2-cyclopropyl-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]acetic acid
PubChem CID137313705
Molecular FormulaC25H30N4O4
Molecular Weight450.54 g/mol
Exact Mass450.23
IUPAC Name2-cyclopropyl-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]acetic acid
SMILESCc1cc(-c2nc3cc(CNC(C(=O)O)C4CC4)ccc3n2CC2CCOCC2)c[nH]c1=O
InChIInChI=1S/C25H30N4O4/c1-15-10-19(13-27-24(15)30)23-28-20-11-17(12-26-22(25(31)32)18-3-4-18)2-5-21(20)29(23)14-16-6-8-33-9-7-16/h2,5,10-11,13,16,18,22,26H,3-4,6-9,12,14H2,1H3,(H,27,30)(H,31,32)
InChIKeyDLLOBJHAXXBTEC-UHFFFAOYSA-N
XLogP3.08
TPSA109.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]-2-(oxan-4-yl)acetic acid
CID 137313803
(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
3-methoxy-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]propanoic acid
CID 137313768
2,2-dimethylpropyl 3-methyl-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]butanoate
CID 137282845
2,2-dimethylpropyl (2S,3R)-3-hydroxy-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]butanoate
CID 137282805
(2S)-3,3-dimethyl-2-[2-[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]ethyl]butanoic acid
CID 161154924
(2S)-2-(methoxymethyl)-4-[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]butanoic acid
CID 161437362
pentyl 3-methoxy-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]propanoate
CID 146314999
3-hydroxy-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-3-ylmethyl)benzimidazol-5-yl]methylamino]butanoic acid
CID 137029118
1-methoxypropan-2-yl (2S)-3,3-dimethyl-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]butanoate
CID 137313710
cyclopentyl 3-(1H-imidazol-5-yl)-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]propanoate
CID 137313733
4-methyl-2-[[1-[(4-methylmorpholin-2-yl)methyl]-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazol-5-yl]methylamino]pentanoic acid
CID 137313789

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]acetic acid?
The IUPAC name of 2-cyclopropyl-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]acetic acid (CID 137313705) is 2-cyclopropyl-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]acetic acid.
What is the SMILES notation for 2-cyclopropyl-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]acetic acid?
The canonical SMILES for 2-cyclopropyl-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]acetic acid is Cc1cc(-c2nc3cc(CNC(C(=O)O)C4CC4)ccc3n2CC2CCOCC2)c[nH]c1=O.
What is the InChIKey of 2-cyclopropyl-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]acetic acid?
The InChIKey is DLLOBJHAXXBTEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O4/c1-15-10-19(13-27-24(15)30)23-28-20-11-17(12-26-22(25(31)32)18-3-4-18)2-5-21(20)29(23)14-16-6-8-33-9-7-16/h2,5,10-11,13,16,18,22,26H,3-4,6-9,12,14H2,1H3,(H,27,30)(H,31,32).
What are the key properties of 2-cyclopropyl-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]acetic acid?
2-cyclopropyl-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]acetic acid has a molecular weight of 450.54 g/mol, XLogP of 3.08, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]acetic acid is sourced from PubChem (CID 137313705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).