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

C29H38N4O3 — CID 11352330

IUPAC3-[[4-[[(4-tert-butylcyclohexyl)-(1-methylbenzimidazol-2-yl)amino]methyl]benzoyl]amino]propanoic acid
SMILESCn1c(N(Cc2ccc(C(=O)NCCC(=O)O)cc2)C2CCC(C(C)(C)C)CC2)nc2ccccc21
InChIInChI=1S/C29H38N4O3/c1-29(2,3)22-13-15-23(16-14-22)33(28-31-24-7-5-6-8-25(24)32(28)4)19-20-9-11-21(12-10-20)27(36)30-18-17-26(34)35/h5-12,22-23H,13-19H2,1-4H3,(H,30,36)(H,34,35)
InChIKeySLZWCLUQRBEOSO-UHFFFAOYSA-N
MW490.65 g/mol
LogP5.39
Rot. Bonds8

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

3-[[4-[[(4-tert-butylcyclohexyl)-(1-methylbenzimidazol-2-yl)amino]methyl]benzoyl]amino]propanoic acid (PubChem CID 11352330) has the molecular formula C29H38N4O3 and a molecular weight of 490.65 g/mol. Its IUPAC name is 3-[[4-[[(4-tert-butylcyclohexyl)-(1-methylbenzimidazol-2-yl)amino]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[(4-tert-butylcyclohexyl)-(1-methylbenzimidazol-2-yl)amino]methyl]benzoyl]amino]propanoic acid
PubChem CID11352330
Molecular FormulaC29H38N4O3
Molecular Weight490.65 g/mol
Exact Mass490.29
IUPAC Name3-[[4-[[(4-tert-butylcyclohexyl)-(1-methylbenzimidazol-2-yl)amino]methyl]benzoyl]amino]propanoic acid
SMILESCn1c(N(Cc2ccc(C(=O)NCCC(=O)O)cc2)C2CCC(C(C)(C)C)CC2)nc2ccccc21
InChIInChI=1S/C29H38N4O3/c1-29(2,3)22-13-15-23(16-14-22)33(28-31-24-7-5-6-8-25(24)32(28)4)19-20-9-11-21(12-10-20)27(36)30-18-17-26(34)35/h5-12,22-23H,13-19H2,1-4H3,(H,30,36)(H,34,35)
InChIKeySLZWCLUQRBEOSO-UHFFFAOYSA-N
XLogP5.39
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.65
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[(4-tert-butylcyclohexyl)-(1-methylbenzimidazol-2-yl)amino]methyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[[(4-tert-butylcyclohexyl)-(1-methylbenzimidazol-2-yl)amino]methyl]benzoyl]amino]propanoic acid (CID 11352330) is 3-[[4-[[(4-tert-butylcyclohexyl)-(1-methylbenzimidazol-2-yl)amino]methyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[(4-tert-butylcyclohexyl)-(1-methylbenzimidazol-2-yl)amino]methyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[(4-tert-butylcyclohexyl)-(1-methylbenzimidazol-2-yl)amino]methyl]benzoyl]amino]propanoic acid is Cn1c(N(Cc2ccc(C(=O)NCCC(=O)O)cc2)C2CCC(C(C)(C)C)CC2)nc2ccccc21.
What is the InChIKey of 3-[[4-[[(4-tert-butylcyclohexyl)-(1-methylbenzimidazol-2-yl)amino]methyl]benzoyl]amino]propanoic acid?
The InChIKey is SLZWCLUQRBEOSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O3/c1-29(2,3)22-13-15-23(16-14-22)33(28-31-24-7-5-6-8-25(24)32(28)4)19-20-9-11-21(12-10-20)27(36)30-18-17-26(34)35/h5-12,22-23H,13-19H2,1-4H3,(H,30,36)(H,34,35).
What are the key properties of 3-[[4-[[(4-tert-butylcyclohexyl)-(1-methylbenzimidazol-2-yl)amino]methyl]benzoyl]amino]propanoic acid?
3-[[4-[[(4-tert-butylcyclohexyl)-(1-methylbenzimidazol-2-yl)amino]methyl]benzoyl]amino]propanoic acid has a molecular weight of 490.65 g/mol, XLogP of 5.39, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[(4-tert-butylcyclohexyl)-(1-methylbenzimidazol-2-yl)amino]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 11352330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).