2-[[2-(furan-2-ylmethyl)-1-(2-methylcyclohexyl)benzimidazole-5-carbonyl]amino]-4-methylhexanoic acid

C27H35N3O4 — CID 90083880

IUPAC2-[[2-(furan-2-ylmethyl)-1-(2-methylcyclohexyl)benzimidazole-5-carbonyl]amino]-4-methylhexanoic acid
SMILESCCC(C)CC(NC(=O)c1ccc2c(c1)nc(Cc1ccco1)n2C1CCCCC1C)C(=O)O
InChIInChI=1S/C27H35N3O4/c1-4-17(2)14-22(27(32)33)29-26(31)19-11-12-24-21(15-19)28-25(16-20-9-7-13-34-20)30(24)23-10-6-5-8-18(23)3/h7,9,11-13,15,17-18,22-23H,4-6,8,10,14,16H2,1-3H3,(H,29,31)(H,32,33)
InChIKeyFKTJHTRITSWLBV-UHFFFAOYSA-N
MW465.59 g/mol
LogP5.59
Rot. Bonds9

About 2-[[2-(furan-2-ylmethyl)-1-(2-methylcyclohexyl)benzimidazole-5-carbonyl]amino]-4-methylhexanoic acid

2-[[2-(furan-2-ylmethyl)-1-(2-methylcyclohexyl)benzimidazole-5-carbonyl]amino]-4-methylhexanoic acid (PubChem CID 90083880) has the molecular formula C27H35N3O4 and a molecular weight of 465.59 g/mol. Its IUPAC name is 2-[[2-(furan-2-ylmethyl)-1-(2-methylcyclohexyl)benzimidazole-5-carbonyl]amino]-4-methylhexanoic acid.

Molecular Properties

Compound Name2-[[2-(furan-2-ylmethyl)-1-(2-methylcyclohexyl)benzimidazole-5-carbonyl]amino]-4-methylhexanoic acid
PubChem CID90083880
Molecular FormulaC27H35N3O4
Molecular Weight465.59 g/mol
Exact Mass465.26
IUPAC Name2-[[2-(furan-2-ylmethyl)-1-(2-methylcyclohexyl)benzimidazole-5-carbonyl]amino]-4-methylhexanoic acid
SMILESCCC(C)CC(NC(=O)c1ccc2c(c1)nc(Cc1ccco1)n2C1CCCCC1C)C(=O)O
InChIInChI=1S/C27H35N3O4/c1-4-17(2)14-22(27(32)33)29-26(31)19-11-12-24-21(15-19)28-25(16-20-9-7-13-34-20)30(24)23-10-6-5-8-18(23)3/h7,9,11-13,15,17-18,22-23H,4-6,8,10,14,16H2,1-3H3,(H,29,31)(H,32,33)
InChIKeyFKTJHTRITSWLBV-UHFFFAOYSA-N
XLogP5.59
TPSA97.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.59
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[2-(furan-2-ylmethyl)-1-(2-methylcyclohexyl)benzimidazole-5-carbonyl]amino]-4-methylhexanoic acid with MolForge

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Related Compounds

(3S)-3-[[2-(furan-2-ylmethyl)-1-(2-methylcyclohexyl)benzimidazole-5-carbonyl]amino]-5-methylheptanoic acid
CID 90083756
(3S)-3-[[2-(furan-2-ylmethyl)-1-(2-methylcyclohexyl)benzimidazole-5-carbonyl]amino]-5-methylhexanoic acid
CID 90079576
3-[[2-(furan-2-ylmethyl)-1-(2-methylcyclohexyl)benzimidazole-5-carbonyl]amino]propanoic acid
CID 126515254
4-methyl-2-[[1-(2-methylcyclopentyl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]pentanoic acid
CID 118427500
(2S)-2-[[2-(furan-2-ylmethyl)-1-pentan-3-ylbenzimidazole-5-carbonyl]amino]-4-methylpentanoic acid
CID 90079695
3-cyclohexyl-2-[[2-(furan-2-ylmethyl)-1-pentan-3-ylbenzimidazole-5-carbonyl]amino]propanoic acid
CID 118427367
(3R,4S)-4-methyl-3-[[1-[(2R)-2-methylcyclohexyl]-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoic acid
CID 90087655
(2S)-2-[[2-(cyclopentylmethyl)-1-(2-methylbutyl)benzimidazole-5-carbonyl]amino]-4-methylpentanoic acid
CID 90079569
2-[[2-(cyclohexylmethyl)-1-pentan-3-ylbenzimidazole-5-carbonyl]amino]-4-methylhexanoic acid
CID 90083928
3-[[1-[(2R)-2-methylcyclohexyl]-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoic acid
CID 90087356
(4R)-6-methyl-4-[[1-[(2R)-2-methylcyclohexyl]-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]heptanoic acid
CID 90087663
3-hydroxy-6-methyl-4-[[1-(2-methylcyclohexyl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]heptanoic acid
CID 123808749

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(furan-2-ylmethyl)-1-(2-methylcyclohexyl)benzimidazole-5-carbonyl]amino]-4-methylhexanoic acid?
The IUPAC name of 2-[[2-(furan-2-ylmethyl)-1-(2-methylcyclohexyl)benzimidazole-5-carbonyl]amino]-4-methylhexanoic acid (CID 90083880) is 2-[[2-(furan-2-ylmethyl)-1-(2-methylcyclohexyl)benzimidazole-5-carbonyl]amino]-4-methylhexanoic acid.
What is the SMILES notation for 2-[[2-(furan-2-ylmethyl)-1-(2-methylcyclohexyl)benzimidazole-5-carbonyl]amino]-4-methylhexanoic acid?
The canonical SMILES for 2-[[2-(furan-2-ylmethyl)-1-(2-methylcyclohexyl)benzimidazole-5-carbonyl]amino]-4-methylhexanoic acid is CCC(C)CC(NC(=O)c1ccc2c(c1)nc(Cc1ccco1)n2C1CCCCC1C)C(=O)O.
What is the InChIKey of 2-[[2-(furan-2-ylmethyl)-1-(2-methylcyclohexyl)benzimidazole-5-carbonyl]amino]-4-methylhexanoic acid?
The InChIKey is FKTJHTRITSWLBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O4/c1-4-17(2)14-22(27(32)33)29-26(31)19-11-12-24-21(15-19)28-25(16-20-9-7-13-34-20)30(24)23-10-6-5-8-18(23)3/h7,9,11-13,15,17-18,22-23H,4-6,8,10,14,16H2,1-3H3,(H,29,31)(H,32,33).
What are the key properties of 2-[[2-(furan-2-ylmethyl)-1-(2-methylcyclohexyl)benzimidazole-5-carbonyl]amino]-4-methylhexanoic acid?
2-[[2-(furan-2-ylmethyl)-1-(2-methylcyclohexyl)benzimidazole-5-carbonyl]amino]-4-methylhexanoic acid has a molecular weight of 465.59 g/mol, XLogP of 5.59, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(furan-2-ylmethyl)-1-(2-methylcyclohexyl)benzimidazole-5-carbonyl]amino]-4-methylhexanoic acid is sourced from PubChem (CID 90083880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).