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

C30H30FN3O8 — CID 23854577

IUPAC3-[[1-(3,4-dimethoxybenzoyl)-3-(3-methoxybenzoyl)imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
SMILESCOc1cccc(C(=O)N2CCN(C(=O)c3ccc(OC)c(OC)c3)C2C(=O)NC(CC(=O)O)c2ccc(F)cc2)c1
InChIInChI=1S/C30H30FN3O8/c1-40-22-6-4-5-19(15-22)29(38)33-13-14-34(30(39)20-9-12-24(41-2)25(16-20)42-3)28(33)27(37)32-23(17-26(35)36)18-7-10-21(31)11-8-18/h4-12,15-16,23,28H,13-14,17H2,1-3H3,(H,32,37)(H,35,36)
InChIKeyXRMIRQFXAMFPDM-UHFFFAOYSA-N
MW579.58 g/mol
LogP3.11
Rot. Bonds10

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

3-[[1-(3,4-dimethoxybenzoyl)-3-(3-methoxybenzoyl)imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid (PubChem CID 23854577) has the molecular formula C30H30FN3O8 and a molecular weight of 579.58 g/mol. Its IUPAC name is 3-[[1-(3,4-dimethoxybenzoyl)-3-(3-methoxybenzoyl)imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name3-[[1-(3,4-dimethoxybenzoyl)-3-(3-methoxybenzoyl)imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
PubChem CID23854577
Molecular FormulaC30H30FN3O8
Molecular Weight579.58 g/mol
Exact Mass579.20
IUPAC Name3-[[1-(3,4-dimethoxybenzoyl)-3-(3-methoxybenzoyl)imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
SMILESCOc1cccc(C(=O)N2CCN(C(=O)c3ccc(OC)c(OC)c3)C2C(=O)NC(CC(=O)O)c2ccc(F)cc2)c1
InChIInChI=1S/C30H30FN3O8/c1-40-22-6-4-5-19(15-22)29(38)33-13-14-34(30(39)20-9-12-24(41-2)25(16-20)42-3)28(33)27(37)32-23(17-26(35)36)18-7-10-21(31)11-8-18/h4-12,15-16,23,28H,13-14,17H2,1-3H3,(H,32,37)(H,35,36)
InChIKeyXRMIRQFXAMFPDM-UHFFFAOYSA-N
XLogP3.11
TPSA134.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.58
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[1-(3,4-dimethoxybenzoyl)-3-(4-fluorobenzoyl)imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 23931507
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
3-[[1-methoxycarbonyl-3-(3-methylbenzoyl)-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid
CID 23736865
N-(2-aminoethyl)-1-(3,5-difluorobenzoyl)-3-(3,4-dimethoxybenzoyl)imidazolidine-2-carboxamide
CID 23737103
3-[[1-(5-bromothiophen-2-yl)sulfonyl-3-(3-methylbenzoyl)imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 23996956
3-(4-fluorophenyl)-3-[[1-[(3-methylphenyl)carbamoyl]-3-phenoxycarbonylimidazolidine-2-carbonyl]amino]propanoic acid
CID 23826161
3-(4-fluorophenyl)-3-[[3-(methoxycarbonylamino)-3-(3-methoxyphenyl)propanoyl]amino]propanoic acid
CID 58143451
3-[[1-(3-cyclopentylpropanoyl)-3-(3-fluorobenzoyl)-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid
CID 23789961
3-cyclohexyl-3-[[1-(3-methoxybenzoyl)-3-(oxolane-2-carbonyl)imidazolidine-2-carbonyl]amino]propanoic acid
CID 23733779

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(3,4-dimethoxybenzoyl)-3-(3-methoxybenzoyl)imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid?
The IUPAC name of 3-[[1-(3,4-dimethoxybenzoyl)-3-(3-methoxybenzoyl)imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid (CID 23854577) is 3-[[1-(3,4-dimethoxybenzoyl)-3-(3-methoxybenzoyl)imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid.
What is the SMILES notation for 3-[[1-(3,4-dimethoxybenzoyl)-3-(3-methoxybenzoyl)imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid?
The canonical SMILES for 3-[[1-(3,4-dimethoxybenzoyl)-3-(3-methoxybenzoyl)imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid is COc1cccc(C(=O)N2CCN(C(=O)c3ccc(OC)c(OC)c3)C2C(=O)NC(CC(=O)O)c2ccc(F)cc2)c1.
What is the InChIKey of 3-[[1-(3,4-dimethoxybenzoyl)-3-(3-methoxybenzoyl)imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid?
The InChIKey is XRMIRQFXAMFPDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN3O8/c1-40-22-6-4-5-19(15-22)29(38)33-13-14-34(30(39)20-9-12-24(41-2)25(16-20)42-3)28(33)27(37)32-23(17-26(35)36)18-7-10-21(31)11-8-18/h4-12,15-16,23,28H,13-14,17H2,1-3H3,(H,32,37)(H,35,36).
What are the key properties of 3-[[1-(3,4-dimethoxybenzoyl)-3-(3-methoxybenzoyl)imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid?
3-[[1-(3,4-dimethoxybenzoyl)-3-(3-methoxybenzoyl)imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid has a molecular weight of 579.58 g/mol, XLogP of 3.11, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(3,4-dimethoxybenzoyl)-3-(3-methoxybenzoyl)imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid is sourced from PubChem (CID 23854577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).