2-[[2-(cyclohexylmethyl)-1-pentan-3-ylbenzimidazole-5-carbonyl]amino]-4-methylhexanoic acid

C27H41N3O3 — CID 90083928

IUPAC2-[[2-(cyclohexylmethyl)-1-pentan-3-ylbenzimidazole-5-carbonyl]amino]-4-methylhexanoic acid
SMILESCCC(C)CC(NC(=O)c1ccc2c(c1)nc(CC1CCCCC1)n2C(CC)CC)C(=O)O
InChIInChI=1S/C27H41N3O3/c1-5-18(4)15-23(27(32)33)29-26(31)20-13-14-24-22(17-20)28-25(30(24)21(6-2)7-3)16-19-11-9-8-10-12-19/h13-14,17-19,21,23H,5-12,15-16H2,1-4H3,(H,29,31)(H,32,33)
InChIKeyAEWSRMMXLNICMK-UHFFFAOYSA-N
MW455.64 g/mol
LogP6.14
Rot. Bonds11

About 2-[[2-(cyclohexylmethyl)-1-pentan-3-ylbenzimidazole-5-carbonyl]amino]-4-methylhexanoic acid

2-[[2-(cyclohexylmethyl)-1-pentan-3-ylbenzimidazole-5-carbonyl]amino]-4-methylhexanoic acid (PubChem CID 90083928) has the molecular formula C27H41N3O3 and a molecular weight of 455.64 g/mol. Its IUPAC name is 2-[[2-(cyclohexylmethyl)-1-pentan-3-ylbenzimidazole-5-carbonyl]amino]-4-methylhexanoic acid.

Molecular Properties

Compound Name2-[[2-(cyclohexylmethyl)-1-pentan-3-ylbenzimidazole-5-carbonyl]amino]-4-methylhexanoic acid
PubChem CID90083928
Molecular FormulaC27H41N3O3
Molecular Weight455.64 g/mol
Exact Mass455.31
IUPAC Name2-[[2-(cyclohexylmethyl)-1-pentan-3-ylbenzimidazole-5-carbonyl]amino]-4-methylhexanoic acid
SMILESCCC(C)CC(NC(=O)c1ccc2c(c1)nc(CC1CCCCC1)n2C(CC)CC)C(=O)O
InChIInChI=1S/C27H41N3O3/c1-5-18(4)15-23(27(32)33)29-26(31)20-13-14-24-22(17-20)28-25(30(24)21(6-2)7-3)16-19-11-9-8-10-12-19/h13-14,17-19,21,23H,5-12,15-16H2,1-4H3,(H,29,31)(H,32,33)
InChIKeyAEWSRMMXLNICMK-UHFFFAOYSA-N
XLogP6.14
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.64
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[2-(cyclohexylmethyl)-1-pentan-3-ylbenzimidazole-5-carbonyl]amino]-4-methylhexanoic acid with MolForge

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Related Compounds

2-[[1-[(2S)-butan-2-yl]-2-(cyclopentylmethyl)benzimidazole-5-carbonyl]amino]-4-methylpentanoic acid
CID 118427411
4-methyl-2-[[2-(oxolan-2-ylmethyl)-1-pentan-3-ylbenzimidazole-5-carbonyl]amino]hexanoic acid
CID 90083790
(2S)-2-[[2-(cyclopentylmethyl)-1-(2-methylbutyl)benzimidazole-5-carbonyl]amino]-4-methylpentanoic acid
CID 90079569
2-(cyclopentylmethyl)-N-[(2S)-1-hydroxyhexan-2-yl]-1-pentan-3-ylbenzimidazole-5-carboxamide
CID 90087485
2-(cyclopentylmethyl)-N-(1-hydroxyhexan-2-yl)-1-pentan-3-ylbenzimidazole-5-carboxamide
CID 90087668
2-[[2-(furan-3-ylmethyl)-1-pentan-3-ylbenzimidazole-5-carbonyl]amino]-4-methylhexanoic acid
CID 90083826
2-[(2-benzyl-1-pentan-3-ylbenzimidazole-5-carbonyl)amino]-4-methylpentanoic acid
CID 118427561
3-cyclohexyl-2-[[2-(furan-2-ylmethyl)-1-pentan-3-ylbenzimidazole-5-carbonyl]amino]propanoic acid
CID 118427367
3-cyclohexyl-2-[[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]propanoic acid
CID 118427398
(2S)-2-[[2-(furan-2-ylmethyl)-1-pentan-3-ylbenzimidazole-5-carbonyl]amino]-4-methylpentanoic acid
CID 90079695
(2S)-1-[(2S)-4-methyl-2-[[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 90083859
2-[[2-(furan-2-ylmethyl)-1-(2-methylcyclohexyl)benzimidazole-5-carbonyl]amino]-4-methylhexanoic acid
CID 90083880

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(cyclohexylmethyl)-1-pentan-3-ylbenzimidazole-5-carbonyl]amino]-4-methylhexanoic acid?
The IUPAC name of 2-[[2-(cyclohexylmethyl)-1-pentan-3-ylbenzimidazole-5-carbonyl]amino]-4-methylhexanoic acid (CID 90083928) is 2-[[2-(cyclohexylmethyl)-1-pentan-3-ylbenzimidazole-5-carbonyl]amino]-4-methylhexanoic acid.
What is the SMILES notation for 2-[[2-(cyclohexylmethyl)-1-pentan-3-ylbenzimidazole-5-carbonyl]amino]-4-methylhexanoic acid?
The canonical SMILES for 2-[[2-(cyclohexylmethyl)-1-pentan-3-ylbenzimidazole-5-carbonyl]amino]-4-methylhexanoic acid is CCC(C)CC(NC(=O)c1ccc2c(c1)nc(CC1CCCCC1)n2C(CC)CC)C(=O)O.
What is the InChIKey of 2-[[2-(cyclohexylmethyl)-1-pentan-3-ylbenzimidazole-5-carbonyl]amino]-4-methylhexanoic acid?
The InChIKey is AEWSRMMXLNICMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N3O3/c1-5-18(4)15-23(27(32)33)29-26(31)20-13-14-24-22(17-20)28-25(30(24)21(6-2)7-3)16-19-11-9-8-10-12-19/h13-14,17-19,21,23H,5-12,15-16H2,1-4H3,(H,29,31)(H,32,33).
What are the key properties of 2-[[2-(cyclohexylmethyl)-1-pentan-3-ylbenzimidazole-5-carbonyl]amino]-4-methylhexanoic acid?
2-[[2-(cyclohexylmethyl)-1-pentan-3-ylbenzimidazole-5-carbonyl]amino]-4-methylhexanoic acid has a molecular weight of 455.64 g/mol, XLogP of 6.14, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(cyclohexylmethyl)-1-pentan-3-ylbenzimidazole-5-carbonyl]amino]-4-methylhexanoic acid is sourced from PubChem (CID 90083928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).