3-(4-fluorophenyl)-3-[[1-(3-methylbenzoyl)-3-[(4-methylphenyl)carbamoyl]imidazolidine-2-carbonyl]amino]propanoic acid

C29H29FN4O5 — CID 23851237

IUPAC3-(4-fluorophenyl)-3-[[1-(3-methylbenzoyl)-3-[(4-methylphenyl)carbamoyl]imidazolidine-2-carbonyl]amino]propanoic acid
SMILESCc1ccc(NC(=O)N2CCN(C(=O)c3cccc(C)c3)C2C(=O)NC(CC(=O)O)c2ccc(F)cc2)cc1
InChIInChI=1S/C29H29FN4O5/c1-18-6-12-23(13-7-18)31-29(39)34-15-14-33(28(38)21-5-3-4-19(2)16-21)27(34)26(37)32-24(17-25(35)36)20-8-10-22(30)11-9-20/h3-13,16,24,27H,14-15,17H2,1-2H3,(H,31,39)(H,32,37)(H,35,36)
InChIKeyNKMPPZCRZZQWHZ-UHFFFAOYSA-N
MW532.57 g/mol
LogP4.09
Rot. Bonds7

About 3-(4-fluorophenyl)-3-[[1-(3-methylbenzoyl)-3-[(4-methylphenyl)carbamoyl]imidazolidine-2-carbonyl]amino]propanoic acid

3-(4-fluorophenyl)-3-[[1-(3-methylbenzoyl)-3-[(4-methylphenyl)carbamoyl]imidazolidine-2-carbonyl]amino]propanoic acid (PubChem CID 23851237) has the molecular formula C29H29FN4O5 and a molecular weight of 532.57 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-3-[[1-(3-methylbenzoyl)-3-[(4-methylphenyl)carbamoyl]imidazolidine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(4-fluorophenyl)-3-[[1-(3-methylbenzoyl)-3-[(4-methylphenyl)carbamoyl]imidazolidine-2-carbonyl]amino]propanoic acid
PubChem CID23851237
Molecular FormulaC29H29FN4O5
Molecular Weight532.57 g/mol
Exact Mass532.21
IUPAC Name3-(4-fluorophenyl)-3-[[1-(3-methylbenzoyl)-3-[(4-methylphenyl)carbamoyl]imidazolidine-2-carbonyl]amino]propanoic acid
SMILESCc1ccc(NC(=O)N2CCN(C(=O)c3cccc(C)c3)C2C(=O)NC(CC(=O)O)c2ccc(F)cc2)cc1
InChIInChI=1S/C29H29FN4O5/c1-18-6-12-23(13-7-18)31-29(39)34-15-14-33(28(38)21-5-3-4-19(2)16-21)27(34)26(37)32-24(17-25(35)36)20-8-10-22(30)11-9-20/h3-13,16,24,27H,14-15,17H2,1-2H3,(H,31,39)(H,32,37)(H,35,36)
InChIKeyNKMPPZCRZZQWHZ-UHFFFAOYSA-N
XLogP4.09
TPSA119.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.57
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-(4-fluorophenyl)-3-[[1-(3-methylbenzoyl)-3-[(4-methylphenyl)carbamoyl]imidazolidine-2-carbonyl]amino]propanoic acid with MolForge

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Related Compounds

3-[[1-(3-fluorobenzoyl)-3-[(4-fluorophenyl)carbamoyl]imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 23964733
3-[[1-(3-methylbenzoyl)-3-[(4-methylphenyl)carbamoyl]-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid
CID 23995613
3-(4-fluorophenyl)-3-[[1-[(3-methylphenyl)carbamoyl]-3-phenoxycarbonylimidazolidine-2-carbonyl]amino]propanoic acid
CID 23826161
3-[[1-[(4-chlorophenyl)carbamoyl]-3-(3-methylbenzoyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid
CID 23904216
3-[[1-(5-bromothiophen-2-yl)sulfonyl-3-(3-methylbenzoyl)imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 23996956
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-(3,4-dimethoxybenzoyl)-3-(4-fluorobenzoyl)imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 23931507
3-[[1-methoxycarbonyl-3-(3-methylbenzoyl)-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid
CID 23736865
3-[[1-(3,5-difluorobenzoyl)-3-(prop-2-enylcarbamoyl)-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid
CID 23741292
3-[[1-(5-bromopyridine-3-carbonyl)-3-[(3-fluorophenyl)carbamoyl]-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid
CID 23884670
3-[[1-[(3-fluorophenyl)carbamoyl]-3-methoxycarbonyl-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid
CID 23881275

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-3-[[1-(3-methylbenzoyl)-3-[(4-methylphenyl)carbamoyl]imidazolidine-2-carbonyl]amino]propanoic acid?
The IUPAC name of 3-(4-fluorophenyl)-3-[[1-(3-methylbenzoyl)-3-[(4-methylphenyl)carbamoyl]imidazolidine-2-carbonyl]amino]propanoic acid (CID 23851237) is 3-(4-fluorophenyl)-3-[[1-(3-methylbenzoyl)-3-[(4-methylphenyl)carbamoyl]imidazolidine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-(4-fluorophenyl)-3-[[1-(3-methylbenzoyl)-3-[(4-methylphenyl)carbamoyl]imidazolidine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-(4-fluorophenyl)-3-[[1-(3-methylbenzoyl)-3-[(4-methylphenyl)carbamoyl]imidazolidine-2-carbonyl]amino]propanoic acid is Cc1ccc(NC(=O)N2CCN(C(=O)c3cccc(C)c3)C2C(=O)NC(CC(=O)O)c2ccc(F)cc2)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-3-[[1-(3-methylbenzoyl)-3-[(4-methylphenyl)carbamoyl]imidazolidine-2-carbonyl]amino]propanoic acid?
The InChIKey is NKMPPZCRZZQWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN4O5/c1-18-6-12-23(13-7-18)31-29(39)34-15-14-33(28(38)21-5-3-4-19(2)16-21)27(34)26(37)32-24(17-25(35)36)20-8-10-22(30)11-9-20/h3-13,16,24,27H,14-15,17H2,1-2H3,(H,31,39)(H,32,37)(H,35,36).
What are the key properties of 3-(4-fluorophenyl)-3-[[1-(3-methylbenzoyl)-3-[(4-methylphenyl)carbamoyl]imidazolidine-2-carbonyl]amino]propanoic acid?
3-(4-fluorophenyl)-3-[[1-(3-methylbenzoyl)-3-[(4-methylphenyl)carbamoyl]imidazolidine-2-carbonyl]amino]propanoic acid has a molecular weight of 532.57 g/mol, XLogP of 4.09, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-3-[[1-(3-methylbenzoyl)-3-[(4-methylphenyl)carbamoyl]imidazolidine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 23851237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).