(3R,4S)-4-methyl-3-[[1-[(2R)-2-methylcyclohexyl]-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoic acid

C27H35N3O3S — CID 90087655

IUPAC(3R,4S)-4-methyl-3-[[1-[(2R)-2-methylcyclohexyl]-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoic acid
SMILESCC[C@H](C)[C@@H](CC(=O)O)NC(=O)c1ccc2c(c1)nc(Cc1cccs1)n2C1CCCC[C@H]1C
InChIInChI=1S/C27H35N3O3S/c1-4-17(2)21(16-26(31)32)29-27(33)19-11-12-24-22(14-19)28-25(15-20-9-7-13-34-20)30(24)23-10-6-5-8-18(23)3/h7,9,11-14,17-18,21,23H,4-6,8,10,15-16H2,1-3H3,(H,29,33)(H,31,32)/t17-,18+,21+,23?/m0/s1
InChIKeySBUXWZVPKCGGAK-XPGBJIHDSA-N
MW481.66 g/mol
LogP6.06
Rot. Bonds9

About (3R,4S)-4-methyl-3-[[1-[(2R)-2-methylcyclohexyl]-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoic acid

(3R,4S)-4-methyl-3-[[1-[(2R)-2-methylcyclohexyl]-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoic acid (PubChem CID 90087655) has the molecular formula C27H35N3O3S and a molecular weight of 481.66 g/mol. Its IUPAC name is (3R,4S)-4-methyl-3-[[1-[(2R)-2-methylcyclohexyl]-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoic acid.

Molecular Properties

Compound Name(3R,4S)-4-methyl-3-[[1-[(2R)-2-methylcyclohexyl]-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoic acid
PubChem CID90087655
Molecular FormulaC27H35N3O3S
Molecular Weight481.66 g/mol
Exact Mass481.24
IUPAC Name(3R,4S)-4-methyl-3-[[1-[(2R)-2-methylcyclohexyl]-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoic acid
SMILESCC[C@H](C)[C@@H](CC(=O)O)NC(=O)c1ccc2c(c1)nc(Cc1cccs1)n2C1CCCC[C@H]1C
InChIInChI=1S/C27H35N3O3S/c1-4-17(2)21(16-26(31)32)29-27(33)19-11-12-24-22(14-19)28-25(15-20-9-7-13-34-20)30(24)23-10-6-5-8-18(23)3/h7,9,11-14,17-18,21,23H,4-6,8,10,15-16H2,1-3H3,(H,29,33)(H,31,32)/t17-,18+,21+,23?/m0/s1
InChIKeySBUXWZVPKCGGAK-XPGBJIHDSA-N
XLogP6.06
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.66
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-methyl-3-[[1-[(2R)-2-methylcyclohexyl]-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoic acid?
The IUPAC name of (3R,4S)-4-methyl-3-[[1-[(2R)-2-methylcyclohexyl]-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoic acid (CID 90087655) is (3R,4S)-4-methyl-3-[[1-[(2R)-2-methylcyclohexyl]-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoic acid.
What is the SMILES notation for (3R,4S)-4-methyl-3-[[1-[(2R)-2-methylcyclohexyl]-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoic acid?
The canonical SMILES for (3R,4S)-4-methyl-3-[[1-[(2R)-2-methylcyclohexyl]-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoic acid is CC[C@H](C)[C@@H](CC(=O)O)NC(=O)c1ccc2c(c1)nc(Cc1cccs1)n2C1CCCC[C@H]1C.
What is the InChIKey of (3R,4S)-4-methyl-3-[[1-[(2R)-2-methylcyclohexyl]-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoic acid?
The InChIKey is SBUXWZVPKCGGAK-XPGBJIHDSA-N. The full InChI is InChI=1S/C27H35N3O3S/c1-4-17(2)21(16-26(31)32)29-27(33)19-11-12-24-22(14-19)28-25(15-20-9-7-13-34-20)30(24)23-10-6-5-8-18(23)3/h7,9,11-14,17-18,21,23H,4-6,8,10,15-16H2,1-3H3,(H,29,33)(H,31,32)/t17-,18+,21+,23?/m0/s1.
What are the key properties of (3R,4S)-4-methyl-3-[[1-[(2R)-2-methylcyclohexyl]-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoic acid?
(3R,4S)-4-methyl-3-[[1-[(2R)-2-methylcyclohexyl]-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoic acid has a molecular weight of 481.66 g/mol, XLogP of 6.06, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-methyl-3-[[1-[(2R)-2-methylcyclohexyl]-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 90087655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).