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

C28H27FN4O6 — CID 23826161

IUPAC3-(4-fluorophenyl)-3-[[1-[(3-methylphenyl)carbamoyl]-3-phenoxycarbonylimidazolidine-2-carbonyl]amino]propanoic acid
SMILESCc1cccc(NC(=O)N2CCN(C(=O)Oc3ccccc3)C2C(=O)NC(CC(=O)O)c2ccc(F)cc2)c1
InChIInChI=1S/C28H27FN4O6/c1-18-6-5-7-21(16-18)30-27(37)32-14-15-33(28(38)39-22-8-3-2-4-9-22)26(32)25(36)31-23(17-24(34)35)19-10-12-20(29)13-11-19/h2-13,16,23,26H,14-15,17H2,1H3,(H,30,37)(H,31,36)(H,34,35)
InChIKeyPBOQUDIJZFMNOH-UHFFFAOYSA-N
MW534.54 g/mol
LogP4.14
Rot. Bonds7

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

3-(4-fluorophenyl)-3-[[1-[(3-methylphenyl)carbamoyl]-3-phenoxycarbonylimidazolidine-2-carbonyl]amino]propanoic acid (PubChem CID 23826161) has the molecular formula C28H27FN4O6 and a molecular weight of 534.54 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-3-[[1-[(3-methylphenyl)carbamoyl]-3-phenoxycarbonylimidazolidine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(4-fluorophenyl)-3-[[1-[(3-methylphenyl)carbamoyl]-3-phenoxycarbonylimidazolidine-2-carbonyl]amino]propanoic acid
PubChem CID23826161
Molecular FormulaC28H27FN4O6
Molecular Weight534.54 g/mol
Exact Mass534.19
IUPAC Name3-(4-fluorophenyl)-3-[[1-[(3-methylphenyl)carbamoyl]-3-phenoxycarbonylimidazolidine-2-carbonyl]amino]propanoic acid
SMILESCc1cccc(NC(=O)N2CCN(C(=O)Oc3ccccc3)C2C(=O)NC(CC(=O)O)c2ccc(F)cc2)c1
InChIInChI=1S/C28H27FN4O6/c1-18-6-5-7-21(16-18)30-27(37)32-14-15-33(28(38)39-22-8-3-2-4-9-22)26(32)25(36)31-23(17-24(34)35)19-10-12-20(29)13-11-19/h2-13,16,23,26H,14-15,17H2,1H3,(H,30,37)(H,31,36)(H,34,35)
InChIKeyPBOQUDIJZFMNOH-UHFFFAOYSA-N
XLogP4.14
TPSA128.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.54
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Related Compounds

3-[[1-[(3-fluorophenyl)carbamoyl]-3-methoxycarbonyl-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid
CID 23881275
3-(4-fluorophenyl)-3-[[1-(3-methylbenzoyl)-3-[(4-methylphenyl)carbamoyl]imidazolidine-2-carbonyl]amino]propanoic acid
CID 23851237
3-[[1-(3-fluorobenzoyl)-3-[(4-fluorophenyl)carbamoyl]imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 23964733
3-[[1-[(3-fluorophenyl)carbamoyl]-3-(prop-2-enylcarbamoyl)-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid
CID 23964526
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-tert-butyl-1-methylpyrazole-5-carbonyl)-3-[(3-methylphenyl)carbamoyl]-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid
CID 23852029
3-[[1-(3-cyclopentylpropanoyl)-3-[(4-methoxyphenyl)carbamoyl]imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 23905596
3-[[1-(3-methylbenzoyl)-3-[(4-methylphenyl)carbamoyl]-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid
CID 23995613
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-chlorophenyl)carbamoyl]-3-[(3-fluorophenyl)carbamoyl]imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid
CID 23912415
3-[[1-methoxycarbonyl-3-(3-methylbenzoyl)-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid
CID 23736865

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-3-[[1-[(3-methylphenyl)carbamoyl]-3-phenoxycarbonylimidazolidine-2-carbonyl]amino]propanoic acid?
The IUPAC name of 3-(4-fluorophenyl)-3-[[1-[(3-methylphenyl)carbamoyl]-3-phenoxycarbonylimidazolidine-2-carbonyl]amino]propanoic acid (CID 23826161) is 3-(4-fluorophenyl)-3-[[1-[(3-methylphenyl)carbamoyl]-3-phenoxycarbonylimidazolidine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-(4-fluorophenyl)-3-[[1-[(3-methylphenyl)carbamoyl]-3-phenoxycarbonylimidazolidine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-(4-fluorophenyl)-3-[[1-[(3-methylphenyl)carbamoyl]-3-phenoxycarbonylimidazolidine-2-carbonyl]amino]propanoic acid is Cc1cccc(NC(=O)N2CCN(C(=O)Oc3ccccc3)C2C(=O)NC(CC(=O)O)c2ccc(F)cc2)c1.
What is the InChIKey of 3-(4-fluorophenyl)-3-[[1-[(3-methylphenyl)carbamoyl]-3-phenoxycarbonylimidazolidine-2-carbonyl]amino]propanoic acid?
The InChIKey is PBOQUDIJZFMNOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN4O6/c1-18-6-5-7-21(16-18)30-27(37)32-14-15-33(28(38)39-22-8-3-2-4-9-22)26(32)25(36)31-23(17-24(34)35)19-10-12-20(29)13-11-19/h2-13,16,23,26H,14-15,17H2,1H3,(H,30,37)(H,31,36)(H,34,35).
What are the key properties of 3-(4-fluorophenyl)-3-[[1-[(3-methylphenyl)carbamoyl]-3-phenoxycarbonylimidazolidine-2-carbonyl]amino]propanoic acid?
3-(4-fluorophenyl)-3-[[1-[(3-methylphenyl)carbamoyl]-3-phenoxycarbonylimidazolidine-2-carbonyl]amino]propanoic acid has a molecular weight of 534.54 g/mol, XLogP of 4.14, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-3-[[1-[(3-methylphenyl)carbamoyl]-3-phenoxycarbonylimidazolidine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 23826161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).