4-cyclohexyl-3-[[1-[(1R,2R)-2-methylcyclohexyl]-2-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carbonyl]amino]butanoic acid

C29H38N4O3S — CID 90087360

IUPAC4-cyclohexyl-3-[[1-[(1R,2R)-2-methylcyclohexyl]-2-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carbonyl]amino]butanoic acid
SMILESC[C@@H]1CCCC[C@H]1n1c(Cc2cncs2)nc2cc(C(=O)NC(CC(=O)O)CC3CCCCC3)ccc21
InChIInChI=1S/C29H38N4O3S/c1-19-7-5-6-10-25(19)33-26-12-11-21(14-24(26)32-27(33)16-23-17-30-18-37-23)29(36)31-22(15-28(34)35)13-20-8-3-2-4-9-20/h11-12,14,17-20,22,25H,2-10,13,15-16H2,1H3,(H,31,36)(H,34,35)/t19-,22?,25-/m1/s1
InChIKeyUQMWPDIOZUXKNO-PJHDFATGSA-N
MW522.72 g/mol
LogP6.38
Rot. Bonds9

About 4-cyclohexyl-3-[[1-[(1R,2R)-2-methylcyclohexyl]-2-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carbonyl]amino]butanoic acid

4-cyclohexyl-3-[[1-[(1R,2R)-2-methylcyclohexyl]-2-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carbonyl]amino]butanoic acid (PubChem CID 90087360) has the molecular formula C29H38N4O3S and a molecular weight of 522.72 g/mol. Its IUPAC name is 4-cyclohexyl-3-[[1-[(1R,2R)-2-methylcyclohexyl]-2-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name4-cyclohexyl-3-[[1-[(1R,2R)-2-methylcyclohexyl]-2-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carbonyl]amino]butanoic acid
PubChem CID90087360
Molecular FormulaC29H38N4O3S
Molecular Weight522.72 g/mol
Exact Mass522.27
IUPAC Name4-cyclohexyl-3-[[1-[(1R,2R)-2-methylcyclohexyl]-2-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carbonyl]amino]butanoic acid
SMILESC[C@@H]1CCCC[C@H]1n1c(Cc2cncs2)nc2cc(C(=O)NC(CC(=O)O)CC3CCCCC3)ccc21
InChIInChI=1S/C29H38N4O3S/c1-19-7-5-6-10-25(19)33-26-12-11-21(14-24(26)32-27(33)16-23-17-30-18-37-23)29(36)31-22(15-28(34)35)13-20-8-3-2-4-9-20/h11-12,14,17-20,22,25H,2-10,13,15-16H2,1H3,(H,31,36)(H,34,35)/t19-,22?,25-/m1/s1
InChIKeyUQMWPDIOZUXKNO-PJHDFATGSA-N
XLogP6.38
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.72
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-3-[[1-[(1R,2R)-2-methylcyclohexyl]-2-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carbonyl]amino]butanoic acid?
The IUPAC name of 4-cyclohexyl-3-[[1-[(1R,2R)-2-methylcyclohexyl]-2-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carbonyl]amino]butanoic acid (CID 90087360) is 4-cyclohexyl-3-[[1-[(1R,2R)-2-methylcyclohexyl]-2-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carbonyl]amino]butanoic acid.
What is the SMILES notation for 4-cyclohexyl-3-[[1-[(1R,2R)-2-methylcyclohexyl]-2-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carbonyl]amino]butanoic acid?
The canonical SMILES for 4-cyclohexyl-3-[[1-[(1R,2R)-2-methylcyclohexyl]-2-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carbonyl]amino]butanoic acid is C[C@@H]1CCCC[C@H]1n1c(Cc2cncs2)nc2cc(C(=O)NC(CC(=O)O)CC3CCCCC3)ccc21.
What is the InChIKey of 4-cyclohexyl-3-[[1-[(1R,2R)-2-methylcyclohexyl]-2-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carbonyl]amino]butanoic acid?
The InChIKey is UQMWPDIOZUXKNO-PJHDFATGSA-N. The full InChI is InChI=1S/C29H38N4O3S/c1-19-7-5-6-10-25(19)33-26-12-11-21(14-24(26)32-27(33)16-23-17-30-18-37-23)29(36)31-22(15-28(34)35)13-20-8-3-2-4-9-20/h11-12,14,17-20,22,25H,2-10,13,15-16H2,1H3,(H,31,36)(H,34,35)/t19-,22?,25-/m1/s1.
What are the key properties of 4-cyclohexyl-3-[[1-[(1R,2R)-2-methylcyclohexyl]-2-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carbonyl]amino]butanoic acid?
4-cyclohexyl-3-[[1-[(1R,2R)-2-methylcyclohexyl]-2-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carbonyl]amino]butanoic acid has a molecular weight of 522.72 g/mol, XLogP of 6.38, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-3-[[1-[(1R,2R)-2-methylcyclohexyl]-2-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carbonyl]amino]butanoic acid is sourced from PubChem (CID 90087360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).