3-[[5-[5-chloro-2-[[4-(2-chloro-4-methoxyphenyl)anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid

C29H25Cl2N3O4 — CID 71060096

IUPAC3-[[5-[5-chloro-2-[[4-(2-chloro-4-methoxyphenyl)anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid
SMILESCOc1ccc(-c2ccc(NCc3ccc(Cl)cc3-c3ccc(C(=O)NCCC(=O)O)nc3)cc2)c(Cl)c1
InChIInChI=1S/C29H25Cl2N3O4/c1-38-23-9-10-24(26(31)15-23)18-3-7-22(8-4-18)33-16-19-2-6-21(30)14-25(19)20-5-11-27(34-17-20)29(37)32-13-12-28(35)36/h2-11,14-15,17,33H,12-13,16H2,1H3,(H,32,37)(H,35,36)
InChIKeyKISWFWYHPUGMPX-UHFFFAOYSA-N
MW550.44 g/mol
LogP6.55
Rot. Bonds10

About 3-[[5-[5-chloro-2-[[4-(2-chloro-4-methoxyphenyl)anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid

3-[[5-[5-chloro-2-[[4-(2-chloro-4-methoxyphenyl)anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid (PubChem CID 71060096) has the molecular formula C29H25Cl2N3O4 and a molecular weight of 550.44 g/mol. Its IUPAC name is 3-[[5-[5-chloro-2-[[4-(2-chloro-4-methoxyphenyl)anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[5-[5-chloro-2-[[4-(2-chloro-4-methoxyphenyl)anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid
PubChem CID71060096
Molecular FormulaC29H25Cl2N3O4
Molecular Weight550.44 g/mol
Exact Mass549.12
IUPAC Name3-[[5-[5-chloro-2-[[4-(2-chloro-4-methoxyphenyl)anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid
SMILESCOc1ccc(-c2ccc(NCc3ccc(Cl)cc3-c3ccc(C(=O)NCCC(=O)O)nc3)cc2)c(Cl)c1
InChIInChI=1S/C29H25Cl2N3O4/c1-38-23-9-10-24(26(31)15-23)18-3-7-22(8-4-18)33-16-19-2-6-21(30)14-25(19)20-5-11-27(34-17-20)29(37)32-13-12-28(35)36/h2-11,14-15,17,33H,12-13,16H2,1H3,(H,32,37)(H,35,36)
InChIKeyKISWFWYHPUGMPX-UHFFFAOYSA-N
XLogP6.55
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.44
LogP ≤ 56.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[5-chloro-2-[[4-(2-chloro-4-methoxyphenyl)anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[5-[5-chloro-2-[[4-(2-chloro-4-methoxyphenyl)anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid (CID 71060096) is 3-[[5-[5-chloro-2-[[4-(2-chloro-4-methoxyphenyl)anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[5-[5-chloro-2-[[4-(2-chloro-4-methoxyphenyl)anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[5-[5-chloro-2-[[4-(2-chloro-4-methoxyphenyl)anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid is COc1ccc(-c2ccc(NCc3ccc(Cl)cc3-c3ccc(C(=O)NCCC(=O)O)nc3)cc2)c(Cl)c1.
What is the InChIKey of 3-[[5-[5-chloro-2-[[4-(2-chloro-4-methoxyphenyl)anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid?
The InChIKey is KISWFWYHPUGMPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25Cl2N3O4/c1-38-23-9-10-24(26(31)15-23)18-3-7-22(8-4-18)33-16-19-2-6-21(30)14-25(19)20-5-11-27(34-17-20)29(37)32-13-12-28(35)36/h2-11,14-15,17,33H,12-13,16H2,1H3,(H,32,37)(H,35,36).
What are the key properties of 3-[[5-[5-chloro-2-[[4-(2-chloro-4-methoxyphenyl)anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid?
3-[[5-[5-chloro-2-[[4-(2-chloro-4-methoxyphenyl)anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid has a molecular weight of 550.44 g/mol, XLogP of 6.55, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[5-chloro-2-[[4-(2-chloro-4-methoxyphenyl)anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 71060096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).