3-[[1-benzylsulfonyl-3-[(4-chlorophenyl)carbamoyl]imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid

C27H33ClN4O6S — CID 23742204

IUPAC3-[[1-benzylsulfonyl-3-[(4-chlorophenyl)carbamoyl]imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid
SMILESO=C(O)CC(NC(=O)C1N(C(=O)Nc2ccc(Cl)cc2)CCN1S(=O)(=O)Cc1ccccc1)C1CCCCC1
InChIInChI=1S/C27H33ClN4O6S/c28-21-11-13-22(14-12-21)29-27(36)31-15-16-32(39(37,38)18-19-7-3-1-4-8-19)26(31)25(35)30-23(17-24(33)34)20-9-5-2-6-10-20/h1,3-4,7-8,11-14,20,23,26H,2,5-6,9-10,15-18H2,(H,29,36)(H,30,35)(H,33,34)
InChIKeyHXMAQYPJNXPAOY-UHFFFAOYSA-N
MW577.10 g/mol
LogP3.89
Rot. Bonds9

About 3-[[1-benzylsulfonyl-3-[(4-chlorophenyl)carbamoyl]imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid

3-[[1-benzylsulfonyl-3-[(4-chlorophenyl)carbamoyl]imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid (PubChem CID 23742204) has the molecular formula C27H33ClN4O6S and a molecular weight of 577.10 g/mol. Its IUPAC name is 3-[[1-benzylsulfonyl-3-[(4-chlorophenyl)carbamoyl]imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid.

Molecular Properties

Compound Name3-[[1-benzylsulfonyl-3-[(4-chlorophenyl)carbamoyl]imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid
PubChem CID23742204
Molecular FormulaC27H33ClN4O6S
Molecular Weight577.10 g/mol
Exact Mass576.18
IUPAC Name3-[[1-benzylsulfonyl-3-[(4-chlorophenyl)carbamoyl]imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid
SMILESO=C(O)CC(NC(=O)C1N(C(=O)Nc2ccc(Cl)cc2)CCN1S(=O)(=O)Cc1ccccc1)C1CCCCC1
InChIInChI=1S/C27H33ClN4O6S/c28-21-11-13-22(14-12-21)29-27(36)31-15-16-32(39(37,38)18-19-7-3-1-4-8-19)26(31)25(35)30-23(17-24(33)34)20-9-5-2-6-10-20/h1,3-4,7-8,11-14,20,23,26H,2,5-6,9-10,15-18H2,(H,29,36)(H,30,35)(H,33,34)
InChIKeyHXMAQYPJNXPAOY-UHFFFAOYSA-N
XLogP3.89
TPSA136.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.10
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[1-benzylsulfonyl-3-[(3-methylphenyl)carbamoyl]imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid
CID 23763572
3-[[1-benzylsulfonyl-3-(5-methyl-1,2-oxazole-3-carbonyl)imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid
CID 23790319
3-[[1-(4-tert-butylbenzoyl)-3-[(4-methoxyphenyl)carbamoyl]imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid
CID 23940483
3-cyclohexyl-3-[[1-(3,4-dichlorobenzoyl)-3-thiophen-2-ylsulfonylimidazolidine-2-carbonyl]amino]propanoic acid
CID 23792699
3-cyclohexyl-3-[[1-(3-methoxybenzoyl)-3-thiophen-2-ylsulfonylimidazolidine-2-carbonyl]amino]propanoic acid
CID 23879126
1-N-(4-chlorophenyl)-2-N-propan-2-ylpyrrolidine-1,2-dicarboxamide
CID 3219672
1-benzylsulfonyl-N-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]piperidine-4-carboxamide
CID 55690493
1-[(4-chlorophenyl)methylsulfonyl]-N-[(1R)-1-phenylethyl]piperidine-4-carboxamide
CID 92802401
(3S)-3-cyclobutyl-3-(phenylmethoxycarbonylamino)propanoic acid
CID 93481085
4-(4-chlorophenyl)-3-(cyclohexylamino)butanoic acid
CID 82350551
(3R)-3-N-(4-chlorophenyl)-1-N-phenylpiperidine-1,3-dicarboxamide
CID 9073266
(2S)-N-(4-chlorophenyl)-1-(2-cyclopentylpropanoyl)pyrrolidine-2-carboxamide
CID 110354039

Frequently Asked Questions

What is the IUPAC name of 3-[[1-benzylsulfonyl-3-[(4-chlorophenyl)carbamoyl]imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid?
The IUPAC name of 3-[[1-benzylsulfonyl-3-[(4-chlorophenyl)carbamoyl]imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid (CID 23742204) is 3-[[1-benzylsulfonyl-3-[(4-chlorophenyl)carbamoyl]imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid.
What is the SMILES notation for 3-[[1-benzylsulfonyl-3-[(4-chlorophenyl)carbamoyl]imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid?
The canonical SMILES for 3-[[1-benzylsulfonyl-3-[(4-chlorophenyl)carbamoyl]imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid is O=C(O)CC(NC(=O)C1N(C(=O)Nc2ccc(Cl)cc2)CCN1S(=O)(=O)Cc1ccccc1)C1CCCCC1.
What is the InChIKey of 3-[[1-benzylsulfonyl-3-[(4-chlorophenyl)carbamoyl]imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid?
The InChIKey is HXMAQYPJNXPAOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN4O6S/c28-21-11-13-22(14-12-21)29-27(36)31-15-16-32(39(37,38)18-19-7-3-1-4-8-19)26(31)25(35)30-23(17-24(33)34)20-9-5-2-6-10-20/h1,3-4,7-8,11-14,20,23,26H,2,5-6,9-10,15-18H2,(H,29,36)(H,30,35)(H,33,34).
What are the key properties of 3-[[1-benzylsulfonyl-3-[(4-chlorophenyl)carbamoyl]imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid?
3-[[1-benzylsulfonyl-3-[(4-chlorophenyl)carbamoyl]imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid has a molecular weight of 577.10 g/mol, XLogP of 3.89, 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-[(4-chlorophenyl)carbamoyl]imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid is sourced from PubChem (CID 23742204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).