2-[[5-chloro-6-[[2-chloro-3-[2-chloro-3-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]phenyl]phenyl]methoxy]-2-[[3-cyano-5-(methylamino)phenyl]methoxy]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid

C42H42Cl3N5O7 — CID 167159935

IUPAC2-[[5-chloro-6-[[2-chloro-3-[2-chloro-3-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]phenyl]phenyl]methoxy]-2-[[3-cyano-5-(methylamino)phenyl]methoxy]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid
SMILESCNc1cc(C#N)cc(COc2nc(OCc3cccc(-c4cccc(-c5ccc(OCCNCCO)cc5)c4Cl)c3Cl)c(Cl)cc2CNC(C)(CO)C(=O)O)c1
InChIInChI=1S/C42H42Cl3N5O7/c1-42(25-52,41(53)54)49-22-30-20-36(43)40(50-39(30)56-23-27-17-26(21-46)18-31(19-27)47-2)57-24-29-5-3-7-34(37(29)44)35-8-4-6-33(38(35)45)28-9-11-32(12-10-28)55-16-14-48-13-15-51/h3-12,17-20,47-49,51-52H,13-16,22-25H2,1-2H3,(H,53,54)
InChIKeyWBMUYHDLWFVGBI-UHFFFAOYSA-N
MW835.19 g/mol
LogP7.33
Rot. Bonds20

About 2-[[5-chloro-6-[[2-chloro-3-[2-chloro-3-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]phenyl]phenyl]methoxy]-2-[[3-cyano-5-(methylamino)phenyl]methoxy]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid

2-[[5-chloro-6-[[2-chloro-3-[2-chloro-3-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]phenyl]phenyl]methoxy]-2-[[3-cyano-5-(methylamino)phenyl]methoxy]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid (PubChem CID 167159935) has the molecular formula C42H42Cl3N5O7 and a molecular weight of 835.19 g/mol. Its IUPAC name is 2-[[5-chloro-6-[[2-chloro-3-[2-chloro-3-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]phenyl]phenyl]methoxy]-2-[[3-cyano-5-(methylamino)phenyl]methoxy]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[5-chloro-6-[[2-chloro-3-[2-chloro-3-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]phenyl]phenyl]methoxy]-2-[[3-cyano-5-(methylamino)phenyl]methoxy]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid
PubChem CID167159935
Molecular FormulaC42H42Cl3N5O7
Molecular Weight835.19 g/mol
Exact Mass833.21
IUPAC Name2-[[5-chloro-6-[[2-chloro-3-[2-chloro-3-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]phenyl]phenyl]methoxy]-2-[[3-cyano-5-(methylamino)phenyl]methoxy]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid
SMILESCNc1cc(C#N)cc(COc2nc(OCc3cccc(-c4cccc(-c5ccc(OCCNCCO)cc5)c4Cl)c3Cl)c(Cl)cc2CNC(C)(CO)C(=O)O)c1
InChIInChI=1S/C42H42Cl3N5O7/c1-42(25-52,41(53)54)49-22-30-20-36(43)40(50-39(30)56-23-27-17-26(21-46)18-31(19-27)47-2)57-24-29-5-3-7-34(37(29)44)35-8-4-6-33(38(35)45)28-9-11-32(12-10-28)55-16-14-48-13-15-51/h3-12,17-20,47-49,51-52H,13-16,22-25H2,1-2H3,(H,53,54)
InChIKeyWBMUYHDLWFVGBI-UHFFFAOYSA-N
XLogP7.33
TPSA178.22 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms57
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500835.19
LogP ≤ 57.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[[5-chloro-6-[[2-chloro-3-[2-chloro-3-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]phenyl]phenyl]methoxy]-2-[[3-cyano-5-(methylamino)phenyl]methoxy]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-6-[[2-chloro-3-[2-chloro-3-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]phenyl]phenyl]methoxy]-2-[[3-cyano-5-(methylamino)phenyl]methoxy]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid?
The IUPAC name of 2-[[5-chloro-6-[[2-chloro-3-[2-chloro-3-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]phenyl]phenyl]methoxy]-2-[[3-cyano-5-(methylamino)phenyl]methoxy]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid (CID 167159935) is 2-[[5-chloro-6-[[2-chloro-3-[2-chloro-3-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]phenyl]phenyl]methoxy]-2-[[3-cyano-5-(methylamino)phenyl]methoxy]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for 2-[[5-chloro-6-[[2-chloro-3-[2-chloro-3-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]phenyl]phenyl]methoxy]-2-[[3-cyano-5-(methylamino)phenyl]methoxy]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid?
The canonical SMILES for 2-[[5-chloro-6-[[2-chloro-3-[2-chloro-3-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]phenyl]phenyl]methoxy]-2-[[3-cyano-5-(methylamino)phenyl]methoxy]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid is CNc1cc(C#N)cc(COc2nc(OCc3cccc(-c4cccc(-c5ccc(OCCNCCO)cc5)c4Cl)c3Cl)c(Cl)cc2CNC(C)(CO)C(=O)O)c1.
What is the InChIKey of 2-[[5-chloro-6-[[2-chloro-3-[2-chloro-3-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]phenyl]phenyl]methoxy]-2-[[3-cyano-5-(methylamino)phenyl]methoxy]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid?
The InChIKey is WBMUYHDLWFVGBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42Cl3N5O7/c1-42(25-52,41(53)54)49-22-30-20-36(43)40(50-39(30)56-23-27-17-26(21-46)18-31(19-27)47-2)57-24-29-5-3-7-34(37(29)44)35-8-4-6-33(38(35)45)28-9-11-32(12-10-28)55-16-14-48-13-15-51/h3-12,17-20,47-49,51-52H,13-16,22-25H2,1-2H3,(H,53,54).
What are the key properties of 2-[[5-chloro-6-[[2-chloro-3-[2-chloro-3-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]phenyl]phenyl]methoxy]-2-[[3-cyano-5-(methylamino)phenyl]methoxy]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid?
2-[[5-chloro-6-[[2-chloro-3-[2-chloro-3-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]phenyl]phenyl]methoxy]-2-[[3-cyano-5-(methylamino)phenyl]methoxy]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid has a molecular weight of 835.19 g/mol, XLogP of 7.33, 20 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-6-[[2-chloro-3-[2-chloro-3-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]phenyl]phenyl]methoxy]-2-[[3-cyano-5-(methylamino)phenyl]methoxy]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 167159935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).