(4R)-6-methyl-4-[[1-[(2R)-2-methylcyclohexyl]-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]heptanoic acid

C28H37N3O3S — CID 90087663

IUPAC(4R)-6-methyl-4-[[1-[(2R)-2-methylcyclohexyl]-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]heptanoic acid
SMILESCC(C)C[C@@H](CCC(=O)O)NC(=O)c1ccc2c(c1)nc(Cc1cccs1)n2C1CCCC[C@H]1C
InChIInChI=1S/C28H37N3O3S/c1-18(2)15-21(11-13-27(32)33)29-28(34)20-10-12-25-23(16-20)30-26(17-22-8-6-14-35-22)31(25)24-9-5-4-7-19(24)3/h6,8,10,12,14,16,18-19,21,24H,4-5,7,9,11,13,15,17H2,1-3H3,(H,29,34)(H,32,33)/t19-,21-,24?/m1/s1
InChIKeyPVPGDYHYHXNPIR-MRBOTJLVSA-N
MW495.69 g/mol
LogP6.45
Rot. Bonds10

About (4R)-6-methyl-4-[[1-[(2R)-2-methylcyclohexyl]-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]heptanoic acid

(4R)-6-methyl-4-[[1-[(2R)-2-methylcyclohexyl]-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]heptanoic acid (PubChem CID 90087663) has the molecular formula C28H37N3O3S and a molecular weight of 495.69 g/mol. Its IUPAC name is (4R)-6-methyl-4-[[1-[(2R)-2-methylcyclohexyl]-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]heptanoic acid.

Molecular Properties

Compound Name(4R)-6-methyl-4-[[1-[(2R)-2-methylcyclohexyl]-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]heptanoic acid
PubChem CID90087663
Molecular FormulaC28H37N3O3S
Molecular Weight495.69 g/mol
Exact Mass495.26
IUPAC Name(4R)-6-methyl-4-[[1-[(2R)-2-methylcyclohexyl]-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]heptanoic acid
SMILESCC(C)C[C@@H](CCC(=O)O)NC(=O)c1ccc2c(c1)nc(Cc1cccs1)n2C1CCCC[C@H]1C
InChIInChI=1S/C28H37N3O3S/c1-18(2)15-21(11-13-27(32)33)29-28(34)20-10-12-25-23(16-20)30-26(17-22-8-6-14-35-22)31(25)24-9-5-4-7-19(24)3/h6,8,10,12,14,16,18-19,21,24H,4-5,7,9,11,13,15,17H2,1-3H3,(H,29,34)(H,32,33)/t19-,21-,24?/m1/s1
InChIKeyPVPGDYHYHXNPIR-MRBOTJLVSA-N
XLogP6.45
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.69
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4R)-6-methyl-4-[[1-[(2R)-2-methylcyclohexyl]-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]heptanoic acid?
The IUPAC name of (4R)-6-methyl-4-[[1-[(2R)-2-methylcyclohexyl]-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]heptanoic acid (CID 90087663) is (4R)-6-methyl-4-[[1-[(2R)-2-methylcyclohexyl]-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]heptanoic acid.
What is the SMILES notation for (4R)-6-methyl-4-[[1-[(2R)-2-methylcyclohexyl]-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]heptanoic acid?
The canonical SMILES for (4R)-6-methyl-4-[[1-[(2R)-2-methylcyclohexyl]-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]heptanoic acid is CC(C)C[C@@H](CCC(=O)O)NC(=O)c1ccc2c(c1)nc(Cc1cccs1)n2C1CCCC[C@H]1C.
What is the InChIKey of (4R)-6-methyl-4-[[1-[(2R)-2-methylcyclohexyl]-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]heptanoic acid?
The InChIKey is PVPGDYHYHXNPIR-MRBOTJLVSA-N. The full InChI is InChI=1S/C28H37N3O3S/c1-18(2)15-21(11-13-27(32)33)29-28(34)20-10-12-25-23(16-20)30-26(17-22-8-6-14-35-22)31(25)24-9-5-4-7-19(24)3/h6,8,10,12,14,16,18-19,21,24H,4-5,7,9,11,13,15,17H2,1-3H3,(H,29,34)(H,32,33)/t19-,21-,24?/m1/s1.
What are the key properties of (4R)-6-methyl-4-[[1-[(2R)-2-methylcyclohexyl]-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]heptanoic acid?
(4R)-6-methyl-4-[[1-[(2R)-2-methylcyclohexyl]-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]heptanoic acid has a molecular weight of 495.69 g/mol, XLogP of 6.45, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-6-methyl-4-[[1-[(2R)-2-methylcyclohexyl]-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]heptanoic acid is sourced from PubChem (CID 90087663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).