(3S)-3-[[2-(furan-2-ylmethyl)-1-(2-methylcyclohexyl)benzimidazole-5-carbonyl]amino]-5-methylheptanoic acid

C28H37N3O4 — CID 90083756

IUPAC(3S)-3-[[2-(furan-2-ylmethyl)-1-(2-methylcyclohexyl)benzimidazole-5-carbonyl]amino]-5-methylheptanoic acid
SMILESCCC(C)C[C@@H](CC(=O)O)NC(=O)c1ccc2c(c1)nc(Cc1ccco1)n2C1CCCCC1C
InChIInChI=1S/C28H37N3O4/c1-4-18(2)14-21(16-27(32)33)29-28(34)20-11-12-25-23(15-20)30-26(17-22-9-7-13-35-22)31(25)24-10-6-5-8-19(24)3/h7,9,11-13,15,18-19,21,24H,4-6,8,10,14,16-17H2,1-3H3,(H,29,34)(H,32,33)/t18?,19?,21-,24?/m0/s1
InChIKeyBLHQRFQFGGPWBN-WCCMRHTKSA-N
MW479.62 g/mol
LogP5.98
Rot. Bonds10

About (3S)-3-[[2-(furan-2-ylmethyl)-1-(2-methylcyclohexyl)benzimidazole-5-carbonyl]amino]-5-methylheptanoic acid

(3S)-3-[[2-(furan-2-ylmethyl)-1-(2-methylcyclohexyl)benzimidazole-5-carbonyl]amino]-5-methylheptanoic acid (PubChem CID 90083756) has the molecular formula C28H37N3O4 and a molecular weight of 479.62 g/mol. Its IUPAC name is (3S)-3-[[2-(furan-2-ylmethyl)-1-(2-methylcyclohexyl)benzimidazole-5-carbonyl]amino]-5-methylheptanoic acid.

Molecular Properties

Compound Name(3S)-3-[[2-(furan-2-ylmethyl)-1-(2-methylcyclohexyl)benzimidazole-5-carbonyl]amino]-5-methylheptanoic acid
PubChem CID90083756
Molecular FormulaC28H37N3O4
Molecular Weight479.62 g/mol
Exact Mass479.28
IUPAC Name(3S)-3-[[2-(furan-2-ylmethyl)-1-(2-methylcyclohexyl)benzimidazole-5-carbonyl]amino]-5-methylheptanoic acid
SMILESCCC(C)C[C@@H](CC(=O)O)NC(=O)c1ccc2c(c1)nc(Cc1ccco1)n2C1CCCCC1C
InChIInChI=1S/C28H37N3O4/c1-4-18(2)14-21(16-27(32)33)29-28(34)20-11-12-25-23(15-20)30-26(17-22-9-7-13-35-22)31(25)24-10-6-5-8-19(24)3/h7,9,11-13,15,18-19,21,24H,4-6,8,10,14,16-17H2,1-3H3,(H,29,34)(H,32,33)/t18?,19?,21-,24?/m0/s1
InChIKeyBLHQRFQFGGPWBN-WCCMRHTKSA-N
XLogP5.98
TPSA97.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.62
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S)-3-[[2-(furan-2-ylmethyl)-1-(2-methylcyclohexyl)benzimidazole-5-carbonyl]amino]-5-methylheptanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(3S)-3-[[2-(furan-2-ylmethyl)-1-(2-methylcyclohexyl)benzimidazole-5-carbonyl]amino]-5-methylhexanoic acid
CID 90079576
2-[[2-(furan-2-ylmethyl)-1-(2-methylcyclohexyl)benzimidazole-5-carbonyl]amino]-4-methylhexanoic acid
CID 90083880
3-[[2-(furan-2-ylmethyl)-1-(2-methylcyclohexyl)benzimidazole-5-carbonyl]amino]propanoic acid
CID 126515254
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
(3R,4S)-4-methyl-3-[[1-[(2R)-2-methylcyclohexyl]-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoic acid
CID 90087655
3-hydroxy-6-methyl-4-[[1-(2-methylcyclohexyl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]heptanoic acid
CID 123808749
4-cyclohexyl-3-[[1-[(1R,2R)-2-methylcyclohexyl]-2-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carbonyl]amino]butanoic acid
CID 90087360
4-methyl-2-[[1-(2-methylcyclopentyl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]pentanoic acid
CID 118427500
3-cyclohexyl-2-[[2-(furan-2-ylmethyl)-1-pentan-3-ylbenzimidazole-5-carbonyl]amino]propanoic acid
CID 118427367
(2S)-2-[[2-(furan-2-ylmethyl)-1-pentan-3-ylbenzimidazole-5-carbonyl]amino]-4-methylpentanoic acid
CID 90079695
(3S)-5-methyl-3-[[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoic acid
CID 73442763

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-(furan-2-ylmethyl)-1-(2-methylcyclohexyl)benzimidazole-5-carbonyl]amino]-5-methylheptanoic acid?
The IUPAC name of (3S)-3-[[2-(furan-2-ylmethyl)-1-(2-methylcyclohexyl)benzimidazole-5-carbonyl]amino]-5-methylheptanoic acid (CID 90083756) is (3S)-3-[[2-(furan-2-ylmethyl)-1-(2-methylcyclohexyl)benzimidazole-5-carbonyl]amino]-5-methylheptanoic acid.
What is the SMILES notation for (3S)-3-[[2-(furan-2-ylmethyl)-1-(2-methylcyclohexyl)benzimidazole-5-carbonyl]amino]-5-methylheptanoic acid?
The canonical SMILES for (3S)-3-[[2-(furan-2-ylmethyl)-1-(2-methylcyclohexyl)benzimidazole-5-carbonyl]amino]-5-methylheptanoic acid is CCC(C)C[C@@H](CC(=O)O)NC(=O)c1ccc2c(c1)nc(Cc1ccco1)n2C1CCCCC1C.
What is the InChIKey of (3S)-3-[[2-(furan-2-ylmethyl)-1-(2-methylcyclohexyl)benzimidazole-5-carbonyl]amino]-5-methylheptanoic acid?
The InChIKey is BLHQRFQFGGPWBN-WCCMRHTKSA-N. The full InChI is InChI=1S/C28H37N3O4/c1-4-18(2)14-21(16-27(32)33)29-28(34)20-11-12-25-23(15-20)30-26(17-22-9-7-13-35-22)31(25)24-10-6-5-8-19(24)3/h7,9,11-13,15,18-19,21,24H,4-6,8,10,14,16-17H2,1-3H3,(H,29,34)(H,32,33)/t18?,19?,21-,24?/m0/s1.
What are the key properties of (3S)-3-[[2-(furan-2-ylmethyl)-1-(2-methylcyclohexyl)benzimidazole-5-carbonyl]amino]-5-methylheptanoic acid?
(3S)-3-[[2-(furan-2-ylmethyl)-1-(2-methylcyclohexyl)benzimidazole-5-carbonyl]amino]-5-methylheptanoic acid has a molecular weight of 479.62 g/mol, XLogP of 5.98, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[2-(furan-2-ylmethyl)-1-(2-methylcyclohexyl)benzimidazole-5-carbonyl]amino]-5-methylheptanoic acid is sourced from PubChem (CID 90083756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).