3-[[1-(3-cyclopentylpropanoyl)-3-(3-fluorobenzoyl)-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid

C30H36FN3O5 — CID 23789961

IUPAC3-[[1-(3-cyclopentylpropanoyl)-3-(3-fluorobenzoyl)-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid
SMILESCc1cccc(C(CC(=O)O)NC(=O)C2N(C(=O)CCC3CCCC3)CCCN2C(=O)c2cccc(F)c2)c1
InChIInChI=1S/C30H36FN3O5/c1-20-7-4-10-22(17-20)25(19-27(36)37)32-28(38)29-33(26(35)14-13-21-8-2-3-9-21)15-6-16-34(29)30(39)23-11-5-12-24(31)18-23/h4-5,7,10-12,17-18,21,25,29H,2-3,6,8-9,13-16,19H2,1H3,(H,32,38)(H,36,37)
InChIKeyUSNRTTXZOQVCDG-UHFFFAOYSA-N
MW537.63 g/mol
LogP4.44
Rot. Bonds9

About 3-[[1-(3-cyclopentylpropanoyl)-3-(3-fluorobenzoyl)-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid

3-[[1-(3-cyclopentylpropanoyl)-3-(3-fluorobenzoyl)-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid (PubChem CID 23789961) has the molecular formula C30H36FN3O5 and a molecular weight of 537.63 g/mol. Its IUPAC name is 3-[[1-(3-cyclopentylpropanoyl)-3-(3-fluorobenzoyl)-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid.

Molecular Properties

Compound Name3-[[1-(3-cyclopentylpropanoyl)-3-(3-fluorobenzoyl)-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid
PubChem CID23789961
Molecular FormulaC30H36FN3O5
Molecular Weight537.63 g/mol
Exact Mass537.26
IUPAC Name3-[[1-(3-cyclopentylpropanoyl)-3-(3-fluorobenzoyl)-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid
SMILESCc1cccc(C(CC(=O)O)NC(=O)C2N(C(=O)CCC3CCCC3)CCCN2C(=O)c2cccc(F)c2)c1
InChIInChI=1S/C30H36FN3O5/c1-20-7-4-10-22(17-20)25(19-27(36)37)32-28(38)29-33(26(35)14-13-21-8-2-3-9-21)15-6-16-34(29)30(39)23-11-5-12-24(31)18-23/h4-5,7,10-12,17-18,21,25,29H,2-3,6,8-9,13-16,19H2,1H3,(H,32,38)(H,36,37)
InChIKeyUSNRTTXZOQVCDG-UHFFFAOYSA-N
XLogP4.44
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.63
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[1-(3-cyclopentylpropanoyl)-3-(3-fluorobenzoyl)-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[1-methoxycarbonyl-3-(3-methylbenzoyl)-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid
CID 23736865
3-[[1-(3-methylbenzoyl)-3-[(4-methylphenyl)carbamoyl]-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid
CID 23995613
3-[[1-(3,5-difluorobenzoyl)-3-(prop-2-enylcarbamoyl)-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid
CID 23741292
3-[[1-[(3-fluorophenyl)carbamoyl]-3-methoxycarbonyl-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid
CID 23881275
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-(2,4-dichlorobenzoyl)-3-(4-methylbenzoyl)-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid
CID 23762170
3-[[1-[(3-fluorophenyl)carbamoyl]-3-(prop-2-enylcarbamoyl)-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid
CID 23964526
3-[[1-(4-fluorophenyl)sulfonyl-3-(pyridine-4-carbonyl)-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid
CID 23988359
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-(3,4-dichlorobenzoyl)-3-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid
CID 23791326
3-[[1-(3-cyclopentylpropanoyl)-3-[(4-methoxyphenyl)carbamoyl]imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 23905596

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(3-cyclopentylpropanoyl)-3-(3-fluorobenzoyl)-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid?
The IUPAC name of 3-[[1-(3-cyclopentylpropanoyl)-3-(3-fluorobenzoyl)-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid (CID 23789961) is 3-[[1-(3-cyclopentylpropanoyl)-3-(3-fluorobenzoyl)-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid.
What is the SMILES notation for 3-[[1-(3-cyclopentylpropanoyl)-3-(3-fluorobenzoyl)-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid?
The canonical SMILES for 3-[[1-(3-cyclopentylpropanoyl)-3-(3-fluorobenzoyl)-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid is Cc1cccc(C(CC(=O)O)NC(=O)C2N(C(=O)CCC3CCCC3)CCCN2C(=O)c2cccc(F)c2)c1.
What is the InChIKey of 3-[[1-(3-cyclopentylpropanoyl)-3-(3-fluorobenzoyl)-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid?
The InChIKey is USNRTTXZOQVCDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN3O5/c1-20-7-4-10-22(17-20)25(19-27(36)37)32-28(38)29-33(26(35)14-13-21-8-2-3-9-21)15-6-16-34(29)30(39)23-11-5-12-24(31)18-23/h4-5,7,10-12,17-18,21,25,29H,2-3,6,8-9,13-16,19H2,1H3,(H,32,38)(H,36,37).
What are the key properties of 3-[[1-(3-cyclopentylpropanoyl)-3-(3-fluorobenzoyl)-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid?
3-[[1-(3-cyclopentylpropanoyl)-3-(3-fluorobenzoyl)-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid has a molecular weight of 537.63 g/mol, XLogP of 4.44, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(3-cyclopentylpropanoyl)-3-(3-fluorobenzoyl)-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid is sourced from PubChem (CID 23789961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).