3-[[1-(3,4-dimethoxybenzoyl)-3-(4-fluorobenzoyl)imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid

C29H27F2N3O7 — CID 23931507

IUPAC3-[[1-(3,4-dimethoxybenzoyl)-3-(4-fluorobenzoyl)imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
SMILESCOc1ccc(C(=O)N2CCN(C(=O)c3ccc(F)cc3)C2C(=O)NC(CC(=O)O)c2ccc(F)cc2)cc1OC
InChIInChI=1S/C29H27F2N3O7/c1-40-23-12-7-19(15-24(23)41-2)29(39)34-14-13-33(28(38)18-5-10-21(31)11-6-18)27(34)26(37)32-22(16-25(35)36)17-3-8-20(30)9-4-17/h3-12,15,22,27H,13-14,16H2,1-2H3,(H,32,37)(H,35,36)
InChIKeyZRUVHLNOXLKRLP-UHFFFAOYSA-N
MW567.55 g/mol
LogP3.24
Rot. Bonds9

About 3-[[1-(3,4-dimethoxybenzoyl)-3-(4-fluorobenzoyl)imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid

3-[[1-(3,4-dimethoxybenzoyl)-3-(4-fluorobenzoyl)imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid (PubChem CID 23931507) has the molecular formula C29H27F2N3O7 and a molecular weight of 567.55 g/mol. Its IUPAC name is 3-[[1-(3,4-dimethoxybenzoyl)-3-(4-fluorobenzoyl)imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name3-[[1-(3,4-dimethoxybenzoyl)-3-(4-fluorobenzoyl)imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
PubChem CID23931507
Molecular FormulaC29H27F2N3O7
Molecular Weight567.55 g/mol
Exact Mass567.18
IUPAC Name3-[[1-(3,4-dimethoxybenzoyl)-3-(4-fluorobenzoyl)imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
SMILESCOc1ccc(C(=O)N2CCN(C(=O)c3ccc(F)cc3)C2C(=O)NC(CC(=O)O)c2ccc(F)cc2)cc1OC
InChIInChI=1S/C29H27F2N3O7/c1-40-23-12-7-19(15-24(23)41-2)29(39)34-14-13-33(28(38)18-5-10-21(31)11-6-18)27(34)26(37)32-22(16-25(35)36)17-3-8-20(30)9-4-17/h3-12,15,22,27H,13-14,16H2,1-2H3,(H,32,37)(H,35,36)
InChIKeyZRUVHLNOXLKRLP-UHFFFAOYSA-N
XLogP3.24
TPSA125.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.55
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[[1-(3,4-dimethoxybenzoyl)-3-(4-fluorobenzoyl)imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid with MolForge

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Related Compounds

3-[[1-(3,4-dimethoxybenzoyl)-3-(3-methoxybenzoyl)imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 23854577
3-[[1-(3,4-difluorobenzoyl)-3-(3-methoxybenzoyl)imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 23932819
3-[[1-(6-chloropyridine-3-carbonyl)-3-(3-methoxybenzoyl)imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 23820153
3-[[1-(3-fluorobenzoyl)-3-[(4-fluorophenyl)carbamoyl]imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 23964733
3-(4-fluorophenyl)-3-[[1-(3-methylbenzoyl)-3-[(4-methylphenyl)carbamoyl]imidazolidine-2-carbonyl]amino]propanoic acid
CID 23851237
N-(2-aminoethyl)-1-(3,5-difluorobenzoyl)-3-(3,4-dimethoxybenzoyl)imidazolidine-2-carboxamide
CID 23737103
3-[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-[(3,4-dimethoxybenzoyl)amino]benzoyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 23881833
3-[[1-(5-bromothiophen-2-yl)sulfonyl-3-(3-methylbenzoyl)imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 23996956
3-[[1-methoxycarbonyl-3-(3-methylbenzoyl)-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid
CID 23736865
3-(cyclohexanecarbonylamino)-3-(3,4-dimethoxyphenyl)propanoic acid
CID 3621497
3-[[1-(3-cyclopentylpropanoyl)-3-[(4-methoxyphenyl)carbamoyl]imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 23905596
3-(3,4-dimethoxyphenyl)-3-[[2-(2-fluorophenoxy)acetyl]amino]propanoic acid
CID 45432854

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(3,4-dimethoxybenzoyl)-3-(4-fluorobenzoyl)imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid?
The IUPAC name of 3-[[1-(3,4-dimethoxybenzoyl)-3-(4-fluorobenzoyl)imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid (CID 23931507) is 3-[[1-(3,4-dimethoxybenzoyl)-3-(4-fluorobenzoyl)imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid.
What is the SMILES notation for 3-[[1-(3,4-dimethoxybenzoyl)-3-(4-fluorobenzoyl)imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid?
The canonical SMILES for 3-[[1-(3,4-dimethoxybenzoyl)-3-(4-fluorobenzoyl)imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid is COc1ccc(C(=O)N2CCN(C(=O)c3ccc(F)cc3)C2C(=O)NC(CC(=O)O)c2ccc(F)cc2)cc1OC.
What is the InChIKey of 3-[[1-(3,4-dimethoxybenzoyl)-3-(4-fluorobenzoyl)imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid?
The InChIKey is ZRUVHLNOXLKRLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F2N3O7/c1-40-23-12-7-19(15-24(23)41-2)29(39)34-14-13-33(28(38)18-5-10-21(31)11-6-18)27(34)26(37)32-22(16-25(35)36)17-3-8-20(30)9-4-17/h3-12,15,22,27H,13-14,16H2,1-2H3,(H,32,37)(H,35,36).
What are the key properties of 3-[[1-(3,4-dimethoxybenzoyl)-3-(4-fluorobenzoyl)imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid?
3-[[1-(3,4-dimethoxybenzoyl)-3-(4-fluorobenzoyl)imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid has a molecular weight of 567.55 g/mol, XLogP of 3.24, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(3,4-dimethoxybenzoyl)-3-(4-fluorobenzoyl)imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid is sourced from PubChem (CID 23931507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).