3-[[1-benzylsulfonyl-3-[(3-methylphenyl)carbamoyl]imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid

C28H36N4O6S — CID 23763572

IUPAC3-[[1-benzylsulfonyl-3-[(3-methylphenyl)carbamoyl]imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid
SMILESCc1cccc(NC(=O)N2CCN(S(=O)(=O)Cc3ccccc3)C2C(=O)NC(CC(=O)O)C2CCCCC2)c1
InChIInChI=1S/C28H36N4O6S/c1-20-9-8-14-23(17-20)29-28(36)31-15-16-32(39(37,38)19-21-10-4-2-5-11-21)27(31)26(35)30-24(18-25(33)34)22-12-6-3-7-13-22/h2,4-5,8-11,14,17,22,24,27H,3,6-7,12-13,15-16,18-19H2,1H3,(H,29,36)(H,30,35)(H,33,34)
InChIKeyNRTUAIRTJNPZHG-UHFFFAOYSA-N
MW556.69 g/mol
LogP3.54
Rot. Bonds9

About 3-[[1-benzylsulfonyl-3-[(3-methylphenyl)carbamoyl]imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid

3-[[1-benzylsulfonyl-3-[(3-methylphenyl)carbamoyl]imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid (PubChem CID 23763572) has the molecular formula C28H36N4O6S and a molecular weight of 556.69 g/mol. Its IUPAC name is 3-[[1-benzylsulfonyl-3-[(3-methylphenyl)carbamoyl]imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid.

Molecular Properties

Compound Name3-[[1-benzylsulfonyl-3-[(3-methylphenyl)carbamoyl]imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid
PubChem CID23763572
Molecular FormulaC28H36N4O6S
Molecular Weight556.69 g/mol
Exact Mass556.24
IUPAC Name3-[[1-benzylsulfonyl-3-[(3-methylphenyl)carbamoyl]imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid
SMILESCc1cccc(NC(=O)N2CCN(S(=O)(=O)Cc3ccccc3)C2C(=O)NC(CC(=O)O)C2CCCCC2)c1
InChIInChI=1S/C28H36N4O6S/c1-20-9-8-14-23(17-20)29-28(36)31-15-16-32(39(37,38)19-21-10-4-2-5-11-21)27(31)26(35)30-24(18-25(33)34)22-12-6-3-7-13-22/h2,4-5,8-11,14,17,22,24,27H,3,6-7,12-13,15-16,18-19H2,1H3,(H,29,36)(H,30,35)(H,33,34)
InChIKeyNRTUAIRTJNPZHG-UHFFFAOYSA-N
XLogP3.54
TPSA136.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.69
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[[1-benzylsulfonyl-3-[(3-methylphenyl)carbamoyl]imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid with MolForge

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Related Compounds

3-[[1-benzylsulfonyl-3-[(4-chlorophenyl)carbamoyl]imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid
CID 23742204
3-[[1-benzylsulfonyl-3-(5-methyl-1,2-oxazole-3-carbonyl)imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid
CID 23790319
2-N-[[3-(aminomethyl)phenyl]methyl]-1-N-(3-methylphenyl)-3-propylsulfonylimidazolidine-1,2-dicarboxamide
CID 23797114
1-N-(3-methylphenyl)-2-N-propan-2-ylpyrrolidine-1,2-dicarboxamide
CID 3230204
(2R)-1-N-(3-methylphenyl)-2-N-propan-2-ylpyrrolidine-1,2-dicarboxamide
CID 1442922
3-cyclohexyl-3-[[1-(3-methoxybenzoyl)-3-thiophen-2-ylsulfonylimidazolidine-2-carbonyl]amino]propanoic acid
CID 23879126
3-[[1-(4-tert-butylbenzoyl)-3-[(4-methoxyphenyl)carbamoyl]imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid
CID 23940483
3-(4-fluorophenyl)-3-[[1-[(3-methylphenyl)carbamoyl]-3-phenoxycarbonylimidazolidine-2-carbonyl]amino]propanoic acid
CID 23826161
2-[(3-methylphenyl)carbamoyl]cyclohexene-1-carboxylic acid
CID 53270346
(3S)-1-[(4-fluorophenyl)methylsulfonyl]-N-(3-methylphenyl)piperidine-3-carboxamide
CID 92642100
3-[[1-[(3-fluorophenyl)carbamoyl]-3-methoxycarbonyl-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid
CID 23881275
(3S)-1-[(3-chlorophenyl)methylsulfonyl]-N-(3-methylphenyl)piperidine-3-carboxamide
CID 92641688

Frequently Asked Questions

What is the IUPAC name of 3-[[1-benzylsulfonyl-3-[(3-methylphenyl)carbamoyl]imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid?
The IUPAC name of 3-[[1-benzylsulfonyl-3-[(3-methylphenyl)carbamoyl]imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid (CID 23763572) is 3-[[1-benzylsulfonyl-3-[(3-methylphenyl)carbamoyl]imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid.
What is the SMILES notation for 3-[[1-benzylsulfonyl-3-[(3-methylphenyl)carbamoyl]imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid?
The canonical SMILES for 3-[[1-benzylsulfonyl-3-[(3-methylphenyl)carbamoyl]imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid is Cc1cccc(NC(=O)N2CCN(S(=O)(=O)Cc3ccccc3)C2C(=O)NC(CC(=O)O)C2CCCCC2)c1.
What is the InChIKey of 3-[[1-benzylsulfonyl-3-[(3-methylphenyl)carbamoyl]imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid?
The InChIKey is NRTUAIRTJNPZHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O6S/c1-20-9-8-14-23(17-20)29-28(36)31-15-16-32(39(37,38)19-21-10-4-2-5-11-21)27(31)26(35)30-24(18-25(33)34)22-12-6-3-7-13-22/h2,4-5,8-11,14,17,22,24,27H,3,6-7,12-13,15-16,18-19H2,1H3,(H,29,36)(H,30,35)(H,33,34).
What are the key properties of 3-[[1-benzylsulfonyl-3-[(3-methylphenyl)carbamoyl]imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid?
3-[[1-benzylsulfonyl-3-[(3-methylphenyl)carbamoyl]imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid has a molecular weight of 556.69 g/mol, XLogP of 3.54, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-benzylsulfonyl-3-[(3-methylphenyl)carbamoyl]imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid is sourced from PubChem (CID 23763572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).