3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[3-[2,2-dimethylpropanoyl(2-methylpropyl)amino]-4-methoxyphenyl]propanoic acid

C31H35Cl2N3O5 — CID 11570705

IUPAC3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[3-[2,2-dimethylpropanoyl(2-methylpropyl)amino]-4-methoxyphenyl]propanoic acid
SMILESCOc1ccc(C(Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)cc1N(CC(C)C)C(=O)C(C)(C)C
InChIInChI=1S/C31H35Cl2N3O5/c1-18(2)17-36(30(40)31(3,4)5)25-14-20(9-12-26(25)41-6)22(29(38)39)13-19-7-10-21(11-8-19)35-28(37)27-23(32)15-34-16-24(27)33/h7-12,14-16,18,22H,13,17H2,1-6H3,(H,35,37)(H,38,39)
InChIKeyZPYVSGYLDUOOIZ-UHFFFAOYSA-N
MW600.54 g/mol
LogP7.10
Rot. Bonds10

About 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[3-[2,2-dimethylpropanoyl(2-methylpropyl)amino]-4-methoxyphenyl]propanoic acid

3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[3-[2,2-dimethylpropanoyl(2-methylpropyl)amino]-4-methoxyphenyl]propanoic acid (PubChem CID 11570705) has the molecular formula C31H35Cl2N3O5 and a molecular weight of 600.54 g/mol. Its IUPAC name is 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[3-[2,2-dimethylpropanoyl(2-methylpropyl)amino]-4-methoxyphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[3-[2,2-dimethylpropanoyl(2-methylpropyl)amino]-4-methoxyphenyl]propanoic acid
PubChem CID11570705
Molecular FormulaC31H35Cl2N3O5
Molecular Weight600.54 g/mol
Exact Mass599.20
IUPAC Name3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[3-[2,2-dimethylpropanoyl(2-methylpropyl)amino]-4-methoxyphenyl]propanoic acid
SMILESCOc1ccc(C(Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)cc1N(CC(C)C)C(=O)C(C)(C)C
InChIInChI=1S/C31H35Cl2N3O5/c1-18(2)17-36(30(40)31(3,4)5)25-14-20(9-12-26(25)41-6)22(29(38)39)13-19-7-10-21(11-8-19)35-28(37)27-23(32)15-34-16-24(27)33/h7-12,14-16,18,22H,13,17H2,1-6H3,(H,35,37)(H,38,39)
InChIKeyZPYVSGYLDUOOIZ-UHFFFAOYSA-N
XLogP7.10
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.54
LogP ≤ 57.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[3-[2,2-dimethylpropanoyl(2-methylpropyl)amino]-4-methoxyphenyl]propanoic acid?
The IUPAC name of 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[3-[2,2-dimethylpropanoyl(2-methylpropyl)amino]-4-methoxyphenyl]propanoic acid (CID 11570705) is 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[3-[2,2-dimethylpropanoyl(2-methylpropyl)amino]-4-methoxyphenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[3-[2,2-dimethylpropanoyl(2-methylpropyl)amino]-4-methoxyphenyl]propanoic acid?
The canonical SMILES for 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[3-[2,2-dimethylpropanoyl(2-methylpropyl)amino]-4-methoxyphenyl]propanoic acid is COc1ccc(C(Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)cc1N(CC(C)C)C(=O)C(C)(C)C.
What is the InChIKey of 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[3-[2,2-dimethylpropanoyl(2-methylpropyl)amino]-4-methoxyphenyl]propanoic acid?
The InChIKey is ZPYVSGYLDUOOIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35Cl2N3O5/c1-18(2)17-36(30(40)31(3,4)5)25-14-20(9-12-26(25)41-6)22(29(38)39)13-19-7-10-21(11-8-19)35-28(37)27-23(32)15-34-16-24(27)33/h7-12,14-16,18,22H,13,17H2,1-6H3,(H,35,37)(H,38,39).
What are the key properties of 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[3-[2,2-dimethylpropanoyl(2-methylpropyl)amino]-4-methoxyphenyl]propanoic acid?
3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[3-[2,2-dimethylpropanoyl(2-methylpropyl)amino]-4-methoxyphenyl]propanoic acid has a molecular weight of 600.54 g/mol, XLogP of 7.10, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[3-[2,2-dimethylpropanoyl(2-methylpropyl)amino]-4-methoxyphenyl]propanoic acid is sourced from PubChem (CID 11570705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).