2-[[4-[[1-(3-bromopropoxy)-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid

C36H39BrClN3O6 — CID 175341366

About 2-[[4-[[1-(3-bromopropoxy)-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid

2-[[4-[[1-(3-bromopropoxy)-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid (PubChem CID 175341366) has the molecular formula C36H39BrClN3O6 and a molecular weight of 725.08 g/mol. Its IUPAC name is 2-[[4-[[1-(3-bromopropoxy)-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[4-[[1-(3-bromopropoxy)-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
• PubChem CID: 175341366
• Molecular Formula: C36H39BrClN3O6
• Molecular Weight: 725.08 g/mol
• Exact Mass: 723.17
• IUPAC Name: 2-[[4-[[1-(3-bromopropoxy)-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
• SMILES: Cc1ccccc1C1=CC=CC(COc2cc(OCc3cncc(C#N)c3)c(CNC(C)(CO)C(=O)O)cc2Cl)(OCCCBr)C1C
• InChI: InChI=1S/C36H39BrClN3O6/c1-24-8-4-5-9-29(24)30-10-6-11-36(25(30)2,47-13-7-12-37)23-46-33-16-32(45-21-27-14-26(17-39)18-40-19-27)28(15-31(33)38)20-41-35(3,22-42)34(43)44/h4-6,8-11,14-16,18-19,25,41-42H,7,12-13,20-23H2,1-3H3,(H,43,44)
• InChIKey: GYFFWCWYHVACPY-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 133.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.08
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[1-(3-bromopropoxy)-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?

The IUPAC name of 2-[[4-[[1-(3-bromopropoxy)-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid (CID 175341366) is 2-[[4-[[1-(3-bromopropoxy)-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid.

What is the SMILES notation for 2-[[4-[[1-(3-bromopropoxy)-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?

The canonical SMILES for 2-[[4-[[1-(3-bromopropoxy)-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid is Cc1ccccc1C1=CC=CC(COc2cc(OCc3cncc(C#N)c3)c(CNC(C)(CO)C(=O)O)cc2Cl)(OCCCBr)C1C.

What is the InChIKey of 2-[[4-[[1-(3-bromopropoxy)-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?

The InChIKey is GYFFWCWYHVACPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39BrClN3O6/c1-24-8-4-5-9-29(24)30-10-6-11-36(25(30)2,47-13-7-12-37)23-46-33-16-32(45-21-27-14-26(17-39)18-40-19-27)28(15-31(33)38)20-41-35(3,22-42)34(43)44/h4-6,8-11,14-16,18-19,25,41-42H,7,12-13,20-23H2,1-3H3,(H,43,44).

What are the key properties of 2-[[4-[[1-(3-bromopropoxy)-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?

2-[[4-[[1-(3-bromopropoxy)-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid has a molecular weight of 725.08 g/mol, XLogP of 6.63, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[1-(3-bromopropoxy)-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 175341366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).