1-[[4-[[(2-oxo-3-propan-2-ylbenzimidazole-1-carbonyl)amino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid

C23H32N4O4 — CID 11661892

IUPAC1-[[4-[[(2-oxo-3-propan-2-ylbenzimidazole-1-carbonyl)amino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid
SMILESCC(C)n1c(=O)n(C(=O)NCC2CCN(CC3(C(=O)O)CCC3)CC2)c2ccccc21
InChIInChI=1S/C23H32N4O4/c1-16(2)26-18-6-3-4-7-19(18)27(22(26)31)21(30)24-14-17-8-12-25(13-9-17)15-23(20(28)29)10-5-11-23/h3-4,6-7,16-17H,5,8-15H2,1-2H3,(H,24,30)(H,28,29)
InChIKeyPNURFGPXCDPKGS-UHFFFAOYSA-N
MW428.53 g/mol
LogP2.91
Rot. Bonds6

About 1-[[4-[[(2-oxo-3-propan-2-ylbenzimidazole-1-carbonyl)amino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid

1-[[4-[[(2-oxo-3-propan-2-ylbenzimidazole-1-carbonyl)amino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid (PubChem CID 11661892) has the molecular formula C23H32N4O4 and a molecular weight of 428.53 g/mol. Its IUPAC name is 1-[[4-[[(2-oxo-3-propan-2-ylbenzimidazole-1-carbonyl)amino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[[(2-oxo-3-propan-2-ylbenzimidazole-1-carbonyl)amino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid
PubChem CID11661892
Molecular FormulaC23H32N4O4
Molecular Weight428.53 g/mol
Exact Mass428.24
IUPAC Name1-[[4-[[(2-oxo-3-propan-2-ylbenzimidazole-1-carbonyl)amino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid
SMILESCC(C)n1c(=O)n(C(=O)NCC2CCN(CC3(C(=O)O)CCC3)CC2)c2ccccc21
InChIInChI=1S/C23H32N4O4/c1-16(2)26-18-6-3-4-7-19(18)27(22(26)31)21(30)24-14-17-8-12-25(13-9-17)15-23(20(28)29)10-5-11-23/h3-4,6-7,16-17H,5,8-15H2,1-2H3,(H,24,30)(H,28,29)
InChIKeyPNURFGPXCDPKGS-UHFFFAOYSA-N
XLogP2.91
TPSA96.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[[(2-oxo-3-propan-2-ylbenzimidazole-1-carbonyl)amino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[4-[[(2-oxo-3-propan-2-ylbenzimidazole-1-carbonyl)amino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid (CID 11661892) is 1-[[4-[[(2-oxo-3-propan-2-ylbenzimidazole-1-carbonyl)amino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[4-[[(2-oxo-3-propan-2-ylbenzimidazole-1-carbonyl)amino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[4-[[(2-oxo-3-propan-2-ylbenzimidazole-1-carbonyl)amino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid is CC(C)n1c(=O)n(C(=O)NCC2CCN(CC3(C(=O)O)CCC3)CC2)c2ccccc21.
What is the InChIKey of 1-[[4-[[(2-oxo-3-propan-2-ylbenzimidazole-1-carbonyl)amino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid?
The InChIKey is PNURFGPXCDPKGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O4/c1-16(2)26-18-6-3-4-7-19(18)27(22(26)31)21(30)24-14-17-8-12-25(13-9-17)15-23(20(28)29)10-5-11-23/h3-4,6-7,16-17H,5,8-15H2,1-2H3,(H,24,30)(H,28,29).
What are the key properties of 1-[[4-[[(2-oxo-3-propan-2-ylbenzimidazole-1-carbonyl)amino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid?
1-[[4-[[(2-oxo-3-propan-2-ylbenzimidazole-1-carbonyl)amino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid has a molecular weight of 428.53 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[[(2-oxo-3-propan-2-ylbenzimidazole-1-carbonyl)amino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 11661892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).