3-cyclohexyl-2-[[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]propanoic acid

C27H35N3O3S — CID 118427398

IUPAC3-cyclohexyl-2-[[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]propanoic acid
SMILESCCC(CC)n1c(Cc2cccs2)nc2cc(C(=O)NC(CC3CCCCC3)C(=O)O)ccc21
InChIInChI=1S/C27H35N3O3S/c1-3-20(4-2)30-24-13-12-19(16-22(24)28-25(30)17-21-11-8-14-34-21)26(31)29-23(27(32)33)15-18-9-6-5-7-10-18/h8,11-14,16,18,20,23H,3-7,9-10,15,17H2,1-2H3,(H,29,31)(H,32,33)
InChIKeyQYUNSNVWVPNMBB-UHFFFAOYSA-N
MW481.66 g/mol
LogP6.20
Rot. Bonds10

About 3-cyclohexyl-2-[[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]propanoic acid

3-cyclohexyl-2-[[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]propanoic acid (PubChem CID 118427398) has the molecular formula C27H35N3O3S and a molecular weight of 481.66 g/mol. Its IUPAC name is 3-cyclohexyl-2-[[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-cyclohexyl-2-[[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]propanoic acid
PubChem CID118427398
Molecular FormulaC27H35N3O3S
Molecular Weight481.66 g/mol
Exact Mass481.24
IUPAC Name3-cyclohexyl-2-[[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]propanoic acid
SMILESCCC(CC)n1c(Cc2cccs2)nc2cc(C(=O)NC(CC3CCCCC3)C(=O)O)ccc21
InChIInChI=1S/C27H35N3O3S/c1-3-20(4-2)30-24-13-12-19(16-22(24)28-25(30)17-21-11-8-14-34-21)26(31)29-23(27(32)33)15-18-9-6-5-7-10-18/h8,11-14,16,18,20,23H,3-7,9-10,15,17H2,1-2H3,(H,29,31)(H,32,33)
InChIKeyQYUNSNVWVPNMBB-UHFFFAOYSA-N
XLogP6.20
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.66
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-cyclohexyl-2-[[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]propanoic acid with MolForge

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Related Compounds

3-cyclohexyl-2-[[2-(furan-2-ylmethyl)-1-pentan-3-ylbenzimidazole-5-carbonyl]amino]propanoic acid
CID 118427367
N-[(2S)-4-methyl-1-oxo-1-(pentan-3-ylamino)pentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
CID 90087413
(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
(2S)-4-methyl-2-[[1-(4-methylpentan-2-yl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoic acid
CID 90083786
2-[[1-butan-2-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]-4-methylpentanoic acid
CID 118427539
N-(1-hydroxy-3-methylpentan-2-yl)-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
CID 123616405
N-(1-hydroxypentan-3-yl)-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
CID 126515368
N-[(2S)-4-methyl-1-oxo-1-(thiophen-2-ylmethylamino)pentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
CID 90087408
N-[1-oxo-1-(2-piperidin-1-ylethylamino)pentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
CID 126515340
(3S)-5-methyl-3-[[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoic acid
CID 73442763
2-[[2-(cyclohexylmethyl)-1-pentan-3-ylbenzimidazole-5-carbonyl]amino]-4-methylhexanoic acid
CID 90083928
5-methyl-4-[[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoic acid
CID 118427522

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-2-[[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]propanoic acid?
The IUPAC name of 3-cyclohexyl-2-[[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]propanoic acid (CID 118427398) is 3-cyclohexyl-2-[[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-cyclohexyl-2-[[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-cyclohexyl-2-[[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]propanoic acid is CCC(CC)n1c(Cc2cccs2)nc2cc(C(=O)NC(CC3CCCCC3)C(=O)O)ccc21.
What is the InChIKey of 3-cyclohexyl-2-[[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]propanoic acid?
The InChIKey is QYUNSNVWVPNMBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O3S/c1-3-20(4-2)30-24-13-12-19(16-22(24)28-25(30)17-21-11-8-14-34-21)26(31)29-23(27(32)33)15-18-9-6-5-7-10-18/h8,11-14,16,18,20,23H,3-7,9-10,15,17H2,1-2H3,(H,29,31)(H,32,33).
What are the key properties of 3-cyclohexyl-2-[[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]propanoic acid?
3-cyclohexyl-2-[[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]propanoic acid has a molecular weight of 481.66 g/mol, XLogP of 6.20, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-2-[[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]propanoic acid is sourced from PubChem (CID 118427398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).