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

C25H28FN5O5 — CID 23736681

IUPAC3-(4-fluorophenyl)-3-[[1-[(3-methylphenyl)carbamoyl]-3-(prop-2-enylcarbamoyl)imidazolidine-2-carbonyl]amino]propanoic acid
SMILESC=CCNC(=O)N1CCN(C(=O)Nc2cccc(C)c2)C1C(=O)NC(CC(=O)O)c1ccc(F)cc1
InChIInChI=1S/C25H28FN5O5/c1-3-11-27-24(35)30-12-13-31(25(36)28-19-6-4-5-16(2)14-19)23(30)22(34)29-20(15-21(32)33)17-7-9-18(26)10-8-17/h3-10,14,20,23H,1,11-13,15H2,2H3,(H,27,35)(H,28,36)(H,29,34)(H,32,33)
InChIKeyDRYOIDQPHUCMSZ-UHFFFAOYSA-N
MW497.53 g/mol
LogP2.84
Rot. Bonds8

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

3-(4-fluorophenyl)-3-[[1-[(3-methylphenyl)carbamoyl]-3-(prop-2-enylcarbamoyl)imidazolidine-2-carbonyl]amino]propanoic acid (PubChem CID 23736681) has the molecular formula C25H28FN5O5 and a molecular weight of 497.53 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-3-[[1-[(3-methylphenyl)carbamoyl]-3-(prop-2-enylcarbamoyl)imidazolidine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(4-fluorophenyl)-3-[[1-[(3-methylphenyl)carbamoyl]-3-(prop-2-enylcarbamoyl)imidazolidine-2-carbonyl]amino]propanoic acid
PubChem CID23736681
Molecular FormulaC25H28FN5O5
Molecular Weight497.53 g/mol
Exact Mass497.21
IUPAC Name3-(4-fluorophenyl)-3-[[1-[(3-methylphenyl)carbamoyl]-3-(prop-2-enylcarbamoyl)imidazolidine-2-carbonyl]amino]propanoic acid
SMILESC=CCNC(=O)N1CCN(C(=O)Nc2cccc(C)c2)C1C(=O)NC(CC(=O)O)c1ccc(F)cc1
InChIInChI=1S/C25H28FN5O5/c1-3-11-27-24(35)30-12-13-31(25(36)28-19-6-4-5-16(2)14-19)23(30)22(34)29-20(15-21(32)33)17-7-9-18(26)10-8-17/h3-10,14,20,23H,1,11-13,15H2,2H3,(H,27,35)(H,28,36)(H,29,34)(H,32,33)
InChIKeyDRYOIDQPHUCMSZ-UHFFFAOYSA-N
XLogP2.84
TPSA131.08 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.53
LogP ≤ 52.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-3-[[1-[(3-methylphenyl)carbamoyl]-3-(prop-2-enylcarbamoyl)imidazolidine-2-carbonyl]amino]propanoic acid?
The IUPAC name of 3-(4-fluorophenyl)-3-[[1-[(3-methylphenyl)carbamoyl]-3-(prop-2-enylcarbamoyl)imidazolidine-2-carbonyl]amino]propanoic acid (CID 23736681) is 3-(4-fluorophenyl)-3-[[1-[(3-methylphenyl)carbamoyl]-3-(prop-2-enylcarbamoyl)imidazolidine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-(4-fluorophenyl)-3-[[1-[(3-methylphenyl)carbamoyl]-3-(prop-2-enylcarbamoyl)imidazolidine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-(4-fluorophenyl)-3-[[1-[(3-methylphenyl)carbamoyl]-3-(prop-2-enylcarbamoyl)imidazolidine-2-carbonyl]amino]propanoic acid is C=CCNC(=O)N1CCN(C(=O)Nc2cccc(C)c2)C1C(=O)NC(CC(=O)O)c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-3-[[1-[(3-methylphenyl)carbamoyl]-3-(prop-2-enylcarbamoyl)imidazolidine-2-carbonyl]amino]propanoic acid?
The InChIKey is DRYOIDQPHUCMSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O5/c1-3-11-27-24(35)30-12-13-31(25(36)28-19-6-4-5-16(2)14-19)23(30)22(34)29-20(15-21(32)33)17-7-9-18(26)10-8-17/h3-10,14,20,23H,1,11-13,15H2,2H3,(H,27,35)(H,28,36)(H,29,34)(H,32,33).
What are the key properties of 3-(4-fluorophenyl)-3-[[1-[(3-methylphenyl)carbamoyl]-3-(prop-2-enylcarbamoyl)imidazolidine-2-carbonyl]amino]propanoic acid?
3-(4-fluorophenyl)-3-[[1-[(3-methylphenyl)carbamoyl]-3-(prop-2-enylcarbamoyl)imidazolidine-2-carbonyl]amino]propanoic acid has a molecular weight of 497.53 g/mol, XLogP of 2.84, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-3-[[1-[(3-methylphenyl)carbamoyl]-3-(prop-2-enylcarbamoyl)imidazolidine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 23736681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).