3-[6-methyl-2-(4-propan-2-ylanilino)-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoic acid

C29H39N3O2 — CID 118310766

IUPAC3-[6-methyl-2-(4-propan-2-ylanilino)-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoic acid
SMILESCc1cc2c(cc1CCC(=O)O)nc(Nc1ccc(C(C)C)cc1)n2[C@@H]1C[C@H](C)CC(C)(C)C1
InChIInChI=1S/C29H39N3O2/c1-18(2)21-7-10-23(11-8-21)30-28-31-25-15-22(9-12-27(33)34)20(4)14-26(25)32(28)24-13-19(3)16-29(5,6)17-24/h7-8,10-11,14-15,18-19,24H,9,12-13,16-17H2,1-6H3,(H,30,31)(H,33,34)/t19-,24+/m0/s1
InChIKeyBHJVJIFGPZMTNN-YADARESESA-N
MW461.65 g/mol
LogP7.62
Rot. Bonds7

About 3-[6-methyl-2-(4-propan-2-ylanilino)-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoic acid

3-[6-methyl-2-(4-propan-2-ylanilino)-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoic acid (PubChem CID 118310766) has the molecular formula C29H39N3O2 and a molecular weight of 461.65 g/mol. Its IUPAC name is 3-[6-methyl-2-(4-propan-2-ylanilino)-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[6-methyl-2-(4-propan-2-ylanilino)-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoic acid
PubChem CID118310766
Molecular FormulaC29H39N3O2
Molecular Weight461.65 g/mol
Exact Mass461.30
IUPAC Name3-[6-methyl-2-(4-propan-2-ylanilino)-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoic acid
SMILESCc1cc2c(cc1CCC(=O)O)nc(Nc1ccc(C(C)C)cc1)n2[C@@H]1C[C@H](C)CC(C)(C)C1
InChIInChI=1S/C29H39N3O2/c1-18(2)21-7-10-23(11-8-21)30-28-31-25-15-22(9-12-27(33)34)20(4)14-26(25)32(28)24-13-19(3)16-29(5,6)17-24/h7-8,10-11,14-15,18-19,24H,9,12-13,16-17H2,1-6H3,(H,30,31)(H,33,34)/t19-,24+/m0/s1
InChIKeyBHJVJIFGPZMTNN-YADARESESA-N
XLogP7.62
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.65
LogP ≤ 57.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[6-methyl-2-(4-propan-2-ylanilino)-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoic acid?
The IUPAC name of 3-[6-methyl-2-(4-propan-2-ylanilino)-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoic acid (CID 118310766) is 3-[6-methyl-2-(4-propan-2-ylanilino)-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[6-methyl-2-(4-propan-2-ylanilino)-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoic acid?
The canonical SMILES for 3-[6-methyl-2-(4-propan-2-ylanilino)-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoic acid is Cc1cc2c(cc1CCC(=O)O)nc(Nc1ccc(C(C)C)cc1)n2[C@@H]1C[C@H](C)CC(C)(C)C1.
What is the InChIKey of 3-[6-methyl-2-(4-propan-2-ylanilino)-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoic acid?
The InChIKey is BHJVJIFGPZMTNN-YADARESESA-N. The full InChI is InChI=1S/C29H39N3O2/c1-18(2)21-7-10-23(11-8-21)30-28-31-25-15-22(9-12-27(33)34)20(4)14-26(25)32(28)24-13-19(3)16-29(5,6)17-24/h7-8,10-11,14-15,18-19,24H,9,12-13,16-17H2,1-6H3,(H,30,31)(H,33,34)/t19-,24+/m0/s1.
What are the key properties of 3-[6-methyl-2-(4-propan-2-ylanilino)-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoic acid?
3-[6-methyl-2-(4-propan-2-ylanilino)-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoic acid has a molecular weight of 461.65 g/mol, XLogP of 7.62, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-methyl-2-(4-propan-2-ylanilino)-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoic acid is sourced from PubChem (CID 118310766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).