3-cyclohexyl-3-[[1-(3-methoxybenzoyl)-3-thiophen-2-ylsulfonylimidazolidine-2-carbonyl]amino]propanoic acid

C25H31N3O7S2 — CID 23879126

IUPAC3-cyclohexyl-3-[[1-(3-methoxybenzoyl)-3-thiophen-2-ylsulfonylimidazolidine-2-carbonyl]amino]propanoic acid
SMILESCOc1cccc(C(=O)N2CCN(S(=O)(=O)c3cccs3)C2C(=O)NC(CC(=O)O)C2CCCCC2)c1
InChIInChI=1S/C25H31N3O7S2/c1-35-19-10-5-9-18(15-19)25(32)27-12-13-28(37(33,34)22-11-6-14-36-22)24(27)23(31)26-20(16-21(29)30)17-7-3-2-4-8-17/h5-6,9-11,14-15,17,20,24H,2-4,7-8,12-13,16H2,1H3,(H,26,31)(H,29,30)
InChIKeyFQWWYDJXWAHZLL-UHFFFAOYSA-N
MW549.67 g/mol
LogP2.77
Rot. Bonds9

About 3-cyclohexyl-3-[[1-(3-methoxybenzoyl)-3-thiophen-2-ylsulfonylimidazolidine-2-carbonyl]amino]propanoic acid

3-cyclohexyl-3-[[1-(3-methoxybenzoyl)-3-thiophen-2-ylsulfonylimidazolidine-2-carbonyl]amino]propanoic acid (PubChem CID 23879126) has the molecular formula C25H31N3O7S2 and a molecular weight of 549.67 g/mol. Its IUPAC name is 3-cyclohexyl-3-[[1-(3-methoxybenzoyl)-3-thiophen-2-ylsulfonylimidazolidine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-cyclohexyl-3-[[1-(3-methoxybenzoyl)-3-thiophen-2-ylsulfonylimidazolidine-2-carbonyl]amino]propanoic acid
PubChem CID23879126
Molecular FormulaC25H31N3O7S2
Molecular Weight549.67 g/mol
Exact Mass549.16
IUPAC Name3-cyclohexyl-3-[[1-(3-methoxybenzoyl)-3-thiophen-2-ylsulfonylimidazolidine-2-carbonyl]amino]propanoic acid
SMILESCOc1cccc(C(=O)N2CCN(S(=O)(=O)c3cccs3)C2C(=O)NC(CC(=O)O)C2CCCCC2)c1
InChIInChI=1S/C25H31N3O7S2/c1-35-19-10-5-9-18(15-19)25(32)27-12-13-28(37(33,34)22-11-6-14-36-22)24(27)23(31)26-20(16-21(29)30)17-7-3-2-4-8-17/h5-6,9-11,14-15,17,20,24H,2-4,7-8,12-13,16H2,1H3,(H,26,31)(H,29,30)
InChIKeyFQWWYDJXWAHZLL-UHFFFAOYSA-N
XLogP2.77
TPSA133.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.67
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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-(oxolane-2-carbonyl)imidazolidine-2-carbonyl]amino]propanoic acid
CID 23733779
3-[[1-(5-bromopyridine-3-carbonyl)-3-(3-methoxybenzoyl)imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid
CID 23791708
3-[[1-(4-tert-butylbenzoyl)-3-[(4-methoxyphenyl)carbamoyl]imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid
CID 23940483
3-[[1-(2-methoxyacetyl)-4-(3-methoxybenzoyl)piperazine-2-carbonyl]amino]-3-thiophen-2-ylpropanoic acid
CID 23768156
3-cyclohexyl-3-[[1-(4-fluorobenzoyl)-3-(3-nitrobenzoyl)imidazolidine-2-carbonyl]amino]propanoic acid
CID 23938019
3-[[1-benzylsulfonyl-3-(5-methyl-1,2-oxazole-3-carbonyl)imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid
CID 23790319
N-(4-aminocyclohexyl)-1-(3-methoxybenzoyl)-3-propylsulfonylimidazolidine-2-carboxamide
CID 23821148
3-[[1-(3,4-difluorobenzoyl)-3-(3-methoxybenzoyl)imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 23932819
3-[[1-(3,4-dimethoxybenzoyl)-3-(3-methoxybenzoyl)imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 23854577
3-[[1-(4-bromobenzoyl)-3-(3,5-difluorobenzoyl)imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid
CID 23855409
phenyl 2-(2-aminoethylcarbamoyl)-3-thiophen-2-ylsulfonylimidazolidine-1-carboxylate
CID 23829360

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-3-[[1-(3-methoxybenzoyl)-3-thiophen-2-ylsulfonylimidazolidine-2-carbonyl]amino]propanoic acid?
The IUPAC name of 3-cyclohexyl-3-[[1-(3-methoxybenzoyl)-3-thiophen-2-ylsulfonylimidazolidine-2-carbonyl]amino]propanoic acid (CID 23879126) is 3-cyclohexyl-3-[[1-(3-methoxybenzoyl)-3-thiophen-2-ylsulfonylimidazolidine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-cyclohexyl-3-[[1-(3-methoxybenzoyl)-3-thiophen-2-ylsulfonylimidazolidine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-cyclohexyl-3-[[1-(3-methoxybenzoyl)-3-thiophen-2-ylsulfonylimidazolidine-2-carbonyl]amino]propanoic acid is COc1cccc(C(=O)N2CCN(S(=O)(=O)c3cccs3)C2C(=O)NC(CC(=O)O)C2CCCCC2)c1.
What is the InChIKey of 3-cyclohexyl-3-[[1-(3-methoxybenzoyl)-3-thiophen-2-ylsulfonylimidazolidine-2-carbonyl]amino]propanoic acid?
The InChIKey is FQWWYDJXWAHZLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O7S2/c1-35-19-10-5-9-18(15-19)25(32)27-12-13-28(37(33,34)22-11-6-14-36-22)24(27)23(31)26-20(16-21(29)30)17-7-3-2-4-8-17/h5-6,9-11,14-15,17,20,24H,2-4,7-8,12-13,16H2,1H3,(H,26,31)(H,29,30).
What are the key properties of 3-cyclohexyl-3-[[1-(3-methoxybenzoyl)-3-thiophen-2-ylsulfonylimidazolidine-2-carbonyl]amino]propanoic acid?
3-cyclohexyl-3-[[1-(3-methoxybenzoyl)-3-thiophen-2-ylsulfonylimidazolidine-2-carbonyl]amino]propanoic acid has a molecular weight of 549.67 g/mol, XLogP of 2.77, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-3-[[1-(3-methoxybenzoyl)-3-thiophen-2-ylsulfonylimidazolidine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 23879126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).