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

C29H35FN4O6 — CID 23905596

IUPAC3-[[1-(3-cyclopentylpropanoyl)-3-[(4-methoxyphenyl)carbamoyl]imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
SMILESCOc1ccc(NC(=O)N2CCN(C(=O)CCC3CCCC3)C2C(=O)NC(CC(=O)O)c2ccc(F)cc2)cc1
InChIInChI=1S/C29H35FN4O6/c1-40-23-13-11-22(12-14-23)31-29(39)34-17-16-33(25(35)15-6-19-4-2-3-5-19)28(34)27(38)32-24(18-26(36)37)20-7-9-21(30)10-8-20/h7-14,19,24,28H,2-6,15-18H2,1H3,(H,31,39)(H,32,38)(H,36,37)
InChIKeyAUGDORKQGFGGAB-UHFFFAOYSA-N
MW554.62 g/mol
LogP4.14
Rot. Bonds10

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

3-[[1-(3-cyclopentylpropanoyl)-3-[(4-methoxyphenyl)carbamoyl]imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid (PubChem CID 23905596) has the molecular formula C29H35FN4O6 and a molecular weight of 554.62 g/mol. Its IUPAC name is 3-[[1-(3-cyclopentylpropanoyl)-3-[(4-methoxyphenyl)carbamoyl]imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name3-[[1-(3-cyclopentylpropanoyl)-3-[(4-methoxyphenyl)carbamoyl]imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
PubChem CID23905596
Molecular FormulaC29H35FN4O6
Molecular Weight554.62 g/mol
Exact Mass554.25
IUPAC Name3-[[1-(3-cyclopentylpropanoyl)-3-[(4-methoxyphenyl)carbamoyl]imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
SMILESCOc1ccc(NC(=O)N2CCN(C(=O)CCC3CCCC3)C2C(=O)NC(CC(=O)O)c2ccc(F)cc2)cc1
InChIInChI=1S/C29H35FN4O6/c1-40-23-13-11-22(12-14-23)31-29(39)34-17-16-33(25(35)15-6-19-4-2-3-5-19)28(34)27(38)32-24(18-26(36)37)20-7-9-21(30)10-8-20/h7-14,19,24,28H,2-6,15-18H2,1H3,(H,31,39)(H,32,38)(H,36,37)
InChIKeyAUGDORKQGFGGAB-UHFFFAOYSA-N
XLogP4.14
TPSA128.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.62
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(3-cyclopentylpropanoyl)-3-[(4-methoxyphenyl)carbamoyl]imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid?
The IUPAC name of 3-[[1-(3-cyclopentylpropanoyl)-3-[(4-methoxyphenyl)carbamoyl]imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid (CID 23905596) is 3-[[1-(3-cyclopentylpropanoyl)-3-[(4-methoxyphenyl)carbamoyl]imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid.
What is the SMILES notation for 3-[[1-(3-cyclopentylpropanoyl)-3-[(4-methoxyphenyl)carbamoyl]imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid?
The canonical SMILES for 3-[[1-(3-cyclopentylpropanoyl)-3-[(4-methoxyphenyl)carbamoyl]imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid is COc1ccc(NC(=O)N2CCN(C(=O)CCC3CCCC3)C2C(=O)NC(CC(=O)O)c2ccc(F)cc2)cc1.
What is the InChIKey of 3-[[1-(3-cyclopentylpropanoyl)-3-[(4-methoxyphenyl)carbamoyl]imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid?
The InChIKey is AUGDORKQGFGGAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN4O6/c1-40-23-13-11-22(12-14-23)31-29(39)34-17-16-33(25(35)15-6-19-4-2-3-5-19)28(34)27(38)32-24(18-26(36)37)20-7-9-21(30)10-8-20/h7-14,19,24,28H,2-6,15-18H2,1H3,(H,31,39)(H,32,38)(H,36,37).
What are the key properties of 3-[[1-(3-cyclopentylpropanoyl)-3-[(4-methoxyphenyl)carbamoyl]imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid?
3-[[1-(3-cyclopentylpropanoyl)-3-[(4-methoxyphenyl)carbamoyl]imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid has a molecular weight of 554.62 g/mol, XLogP of 4.14, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(3-cyclopentylpropanoyl)-3-[(4-methoxyphenyl)carbamoyl]imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid is sourced from PubChem (CID 23905596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).