3-[[1-(2,4-dichlorobenzoyl)-3-(4-methylbenzoyl)-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid

C30H29Cl2N3O5 — CID 23762170

IUPAC3-[[1-(2,4-dichlorobenzoyl)-3-(4-methylbenzoyl)-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid
SMILESCc1ccc(C(=O)N2CCCN(C(=O)c3ccc(Cl)cc3Cl)C2C(=O)NC(CC(=O)O)c2cccc(C)c2)cc1
InChIInChI=1S/C30H29Cl2N3O5/c1-18-7-9-20(10-8-18)29(39)34-13-4-14-35(30(40)23-12-11-22(31)16-24(23)32)28(34)27(38)33-25(17-26(36)37)21-6-3-5-19(2)15-21/h3,5-12,15-16,25,28H,4,13-14,17H2,1-2H3,(H,33,38)(H,36,37)
InChIKeyMDKAXJDXELXXCU-UHFFFAOYSA-N
MW582.48 g/mol
LogP5.26
Rot. Bonds7

About 3-[[1-(2,4-dichlorobenzoyl)-3-(4-methylbenzoyl)-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid

3-[[1-(2,4-dichlorobenzoyl)-3-(4-methylbenzoyl)-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid (PubChem CID 23762170) has the molecular formula C30H29Cl2N3O5 and a molecular weight of 582.48 g/mol. Its IUPAC name is 3-[[1-(2,4-dichlorobenzoyl)-3-(4-methylbenzoyl)-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid.

Molecular Properties

Compound Name3-[[1-(2,4-dichlorobenzoyl)-3-(4-methylbenzoyl)-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid
PubChem CID23762170
Molecular FormulaC30H29Cl2N3O5
Molecular Weight582.48 g/mol
Exact Mass581.15
IUPAC Name3-[[1-(2,4-dichlorobenzoyl)-3-(4-methylbenzoyl)-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid
SMILESCc1ccc(C(=O)N2CCCN(C(=O)c3ccc(Cl)cc3Cl)C2C(=O)NC(CC(=O)O)c2cccc(C)c2)cc1
InChIInChI=1S/C30H29Cl2N3O5/c1-18-7-9-20(10-8-18)29(39)34-13-4-14-35(30(40)23-12-11-22(31)16-24(23)32)28(34)27(38)33-25(17-26(36)37)21-6-3-5-19(2)15-21/h3,5-12,15-16,25,28H,4,13-14,17H2,1-2H3,(H,33,38)(H,36,37)
InChIKeyMDKAXJDXELXXCU-UHFFFAOYSA-N
XLogP5.26
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.48
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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-(3,4-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-(4-chlorobenzoyl)-3-(3-methylbenzoyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid
CID 23963753
3-[[1-(3,5-difluorobenzoyl)-3-(prop-2-enylcarbamoyl)-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid
CID 23741292
3-[[1-(2-chloropyridine-3-carbonyl)-3-(3,4-dichlorophenyl)sulfonyl-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid
CID 23852245
3-[[1-(3-cyclopentylpropanoyl)-3-(3-fluorobenzoyl)-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid
CID 23789961
3-[[1-(4-fluorophenyl)sulfonyl-3-(pyridine-4-carbonyl)-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid
CID 23988359
3-[[1-[(4-chlorophenyl)carbamoyl]-3-(3-methylbenzoyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid
CID 23904216
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
3-(4-fluorophenyl)-3-[[1-(3-methylbenzoyl)-3-[(4-methylphenyl)carbamoyl]imidazolidine-2-carbonyl]amino]propanoic acid
CID 23851237

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2,4-dichlorobenzoyl)-3-(4-methylbenzoyl)-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid?
The IUPAC name of 3-[[1-(2,4-dichlorobenzoyl)-3-(4-methylbenzoyl)-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid (CID 23762170) is 3-[[1-(2,4-dichlorobenzoyl)-3-(4-methylbenzoyl)-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid.
What is the SMILES notation for 3-[[1-(2,4-dichlorobenzoyl)-3-(4-methylbenzoyl)-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid?
The canonical SMILES for 3-[[1-(2,4-dichlorobenzoyl)-3-(4-methylbenzoyl)-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid is Cc1ccc(C(=O)N2CCCN(C(=O)c3ccc(Cl)cc3Cl)C2C(=O)NC(CC(=O)O)c2cccc(C)c2)cc1.
What is the InChIKey of 3-[[1-(2,4-dichlorobenzoyl)-3-(4-methylbenzoyl)-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid?
The InChIKey is MDKAXJDXELXXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29Cl2N3O5/c1-18-7-9-20(10-8-18)29(39)34-13-4-14-35(30(40)23-12-11-22(31)16-24(23)32)28(34)27(38)33-25(17-26(36)37)21-6-3-5-19(2)15-21/h3,5-12,15-16,25,28H,4,13-14,17H2,1-2H3,(H,33,38)(H,36,37).
What are the key properties of 3-[[1-(2,4-dichlorobenzoyl)-3-(4-methylbenzoyl)-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid?
3-[[1-(2,4-dichlorobenzoyl)-3-(4-methylbenzoyl)-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid has a molecular weight of 582.48 g/mol, XLogP of 5.26, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2,4-dichlorobenzoyl)-3-(4-methylbenzoyl)-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid is sourced from PubChem (CID 23762170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).