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

C35H36BrCl2N3O6 — CID 175341299

About 2-[[4-[[1-(3-bromopropoxy)-5-(2-chlorophenyl)-6-methylcyclohexa-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)-5-(2-chlorophenyl)-6-methylcyclohexa-2,4-dien-1-yl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid (PubChem CID 175341299) has the molecular formula C35H36BrCl2N3O6 and a molecular weight of 745.50 g/mol. Its IUPAC name is 2-[[4-[[1-(3-bromopropoxy)-5-(2-chlorophenyl)-6-methylcyclohexa-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)-5-(2-chlorophenyl)-6-methylcyclohexa-2,4-dien-1-yl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
• PubChem CID: 175341299
• Molecular Formula: C35H36BrCl2N3O6
• Molecular Weight: 745.50 g/mol
• Exact Mass: 743.12
• IUPAC Name: 2-[[4-[[1-(3-bromopropoxy)-5-(2-chlorophenyl)-6-methylcyclohexa-2,4-dien-1-yl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
• SMILES: CC1C(c2ccccc2Cl)=CC=CC1(COc1cc(OCc2cncc(C#N)c2)c(CNC(C)(CO)C(=O)O)cc1Cl)OCCCBr
• InChI: InChI=1S/C35H36BrCl2N3O6/c1-23-27(28-7-3-4-9-29(28)37)8-5-10-35(23,47-12-6-11-36)22-46-32-15-31(45-20-25-13-24(16-39)17-40-18-25)26(14-30(32)38)19-41-34(2,21-42)33(43)44/h3-5,7-10,13-15,17-18,23,41-42H,6,11-12,19-22H2,1-2H3,(H,43,44)
• InChIKey: IGCNHPBIXZNJAC-UHFFFAOYSA-N
• XLogP: 6.97
• 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	745.50
LogP ≤ 5	6.97
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)-5-(2-chlorophenyl)-6-methylcyclohexa-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)-5-(2-chlorophenyl)-6-methylcyclohexa-2,4-dien-1-yl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid (CID 175341299) is 2-[[4-[[1-(3-bromopropoxy)-5-(2-chlorophenyl)-6-methylcyclohexa-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)-5-(2-chlorophenyl)-6-methylcyclohexa-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)-5-(2-chlorophenyl)-6-methylcyclohexa-2,4-dien-1-yl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid is CC1C(c2ccccc2Cl)=CC=CC1(COc1cc(OCc2cncc(C#N)c2)c(CNC(C)(CO)C(=O)O)cc1Cl)OCCCBr.

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

The InChIKey is IGCNHPBIXZNJAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36BrCl2N3O6/c1-23-27(28-7-3-4-9-29(28)37)8-5-10-35(23,47-12-6-11-36)22-46-32-15-31(45-20-25-13-24(16-39)17-40-18-25)26(14-30(32)38)19-41-34(2,21-42)33(43)44/h3-5,7-10,13-15,17-18,23,41-42H,6,11-12,19-22H2,1-2H3,(H,43,44).

What are the key properties of 2-[[4-[[1-(3-bromopropoxy)-5-(2-chlorophenyl)-6-methylcyclohexa-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)-5-(2-chlorophenyl)-6-methylcyclohexa-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 745.50 g/mol, XLogP of 6.97, 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)-5-(2-chlorophenyl)-6-methylcyclohexa-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 175341299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).