3-[[4-[[(4-tert-butylcyclohexyl)-(6-methyl-1H-benzimidazol-2-yl)amino]methyl]benzoyl]amino]propanoic acid

C29H38N4O3 — CID 11352329

IUPAC3-[[4-[[(4-tert-butylcyclohexyl)-(6-methyl-1H-benzimidazol-2-yl)amino]methyl]benzoyl]amino]propanoic acid
SMILESCc1ccc2nc(N(Cc3ccc(C(=O)NCCC(=O)O)cc3)C3CCC(C(C)(C)C)CC3)[nH]c2c1
InChIInChI=1S/C29H38N4O3/c1-19-5-14-24-25(17-19)32-28(31-24)33(23-12-10-22(11-13-23)29(2,3)4)18-20-6-8-21(9-7-20)27(36)30-16-15-26(34)35/h5-9,14,17,22-23H,10-13,15-16,18H2,1-4H3,(H,30,36)(H,31,32)(H,34,35)
InChIKeyPCKBXYQIGJJOCN-UHFFFAOYSA-N
MW490.65 g/mol
LogP5.69
Rot. Bonds8

About 3-[[4-[[(4-tert-butylcyclohexyl)-(6-methyl-1H-benzimidazol-2-yl)amino]methyl]benzoyl]amino]propanoic acid

3-[[4-[[(4-tert-butylcyclohexyl)-(6-methyl-1H-benzimidazol-2-yl)amino]methyl]benzoyl]amino]propanoic acid (PubChem CID 11352329) has the molecular formula C29H38N4O3 and a molecular weight of 490.65 g/mol. Its IUPAC name is 3-[[4-[[(4-tert-butylcyclohexyl)-(6-methyl-1H-benzimidazol-2-yl)amino]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[(4-tert-butylcyclohexyl)-(6-methyl-1H-benzimidazol-2-yl)amino]methyl]benzoyl]amino]propanoic acid
PubChem CID11352329
Molecular FormulaC29H38N4O3
Molecular Weight490.65 g/mol
Exact Mass490.29
IUPAC Name3-[[4-[[(4-tert-butylcyclohexyl)-(6-methyl-1H-benzimidazol-2-yl)amino]methyl]benzoyl]amino]propanoic acid
SMILESCc1ccc2nc(N(Cc3ccc(C(=O)NCCC(=O)O)cc3)C3CCC(C(C)(C)C)CC3)[nH]c2c1
InChIInChI=1S/C29H38N4O3/c1-19-5-14-24-25(17-19)32-28(31-24)33(23-12-10-22(11-13-23)29(2,3)4)18-20-6-8-21(9-7-20)27(36)30-16-15-26(34)35/h5-9,14,17,22-23H,10-13,15-16,18H2,1-4H3,(H,30,36)(H,31,32)(H,34,35)
InChIKeyPCKBXYQIGJJOCN-UHFFFAOYSA-N
XLogP5.69
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.65
LogP ≤ 55.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[(4-tert-butylcyclohexyl)-(6-methyl-1H-benzimidazol-2-yl)amino]methyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[[(4-tert-butylcyclohexyl)-(6-methyl-1H-benzimidazol-2-yl)amino]methyl]benzoyl]amino]propanoic acid (CID 11352329) is 3-[[4-[[(4-tert-butylcyclohexyl)-(6-methyl-1H-benzimidazol-2-yl)amino]methyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[(4-tert-butylcyclohexyl)-(6-methyl-1H-benzimidazol-2-yl)amino]methyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[(4-tert-butylcyclohexyl)-(6-methyl-1H-benzimidazol-2-yl)amino]methyl]benzoyl]amino]propanoic acid is Cc1ccc2nc(N(Cc3ccc(C(=O)NCCC(=O)O)cc3)C3CCC(C(C)(C)C)CC3)[nH]c2c1.
What is the InChIKey of 3-[[4-[[(4-tert-butylcyclohexyl)-(6-methyl-1H-benzimidazol-2-yl)amino]methyl]benzoyl]amino]propanoic acid?
The InChIKey is PCKBXYQIGJJOCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O3/c1-19-5-14-24-25(17-19)32-28(31-24)33(23-12-10-22(11-13-23)29(2,3)4)18-20-6-8-21(9-7-20)27(36)30-16-15-26(34)35/h5-9,14,17,22-23H,10-13,15-16,18H2,1-4H3,(H,30,36)(H,31,32)(H,34,35).
What are the key properties of 3-[[4-[[(4-tert-butylcyclohexyl)-(6-methyl-1H-benzimidazol-2-yl)amino]methyl]benzoyl]amino]propanoic acid?
3-[[4-[[(4-tert-butylcyclohexyl)-(6-methyl-1H-benzimidazol-2-yl)amino]methyl]benzoyl]amino]propanoic acid has a molecular weight of 490.65 g/mol, XLogP of 5.69, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[(4-tert-butylcyclohexyl)-(6-methyl-1H-benzimidazol-2-yl)amino]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 11352329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).