2-amino-3-[4-[[6-bromo-1-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]methoxy]-3-chlorophenyl]-2-(hydroxymethyl)-3-(pyridin-3-ylmethoxy)propanoic acid

C33H32BrClN4O7 — CID 175496022

About 2-amino-3-[4-[[6-bromo-1-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]methoxy]-3-chlorophenyl]-2-(hydroxymethyl)-3-(pyridin-3-ylmethoxy)propanoic acid

2-amino-3-[4-[[6-bromo-1-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]methoxy]-3-chlorophenyl]-2-(hydroxymethyl)-3-(pyridin-3-ylmethoxy)propanoic acid (PubChem CID 175496022) has the molecular formula C33H32BrClN4O7 and a molecular weight of 712.00 g/mol. Its IUPAC name is 2-amino-3-[4-[[6-bromo-1-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]methoxy]-3-chlorophenyl]-2-(hydroxymethyl)-3-(pyridin-3-ylmethoxy)propanoic acid.

Molecular Properties

• Compound Name: 2-amino-3-[4-[[6-bromo-1-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]methoxy]-3-chlorophenyl]-2-(hydroxymethyl)-3-(pyridin-3-ylmethoxy)propanoic acid
• PubChem CID: 175496022
• Molecular Formula: C33H32BrClN4O7
• Molecular Weight: 712.00 g/mol
• Exact Mass: 710.11
• IUPAC Name: 2-amino-3-[4-[[6-bromo-1-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]methoxy]-3-chlorophenyl]-2-(hydroxymethyl)-3-(pyridin-3-ylmethoxy)propanoic acid
• SMILES: Cc1ccccc1C1=CC=CC(COc2ccc(C(OCc3cccnc3)C(N)(CO)C(=O)O)cc2Cl)(c2nnc(CO)o2)C1Br
• InChI: InChI=1S/C33H32BrClN4O7/c1-20-6-2-3-8-23(20)24-9-4-12-32(28(24)34,30-39-38-27(16-40)46-30)19-45-26-11-10-22(14-25(26)35)29(33(36,18-41)31(42)43)44-17-21-7-5-13-37-15-21/h2-15,28-29,40-41H,16-19,36H2,1H3,(H,42,43)
• InChIKey: QJRICEYIOTYNJV-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 174.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	712.00
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-[[6-bromo-1-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]methoxy]-3-chlorophenyl]-2-(hydroxymethyl)-3-(pyridin-3-ylmethoxy)propanoic acid?

The IUPAC name of 2-amino-3-[4-[[6-bromo-1-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]methoxy]-3-chlorophenyl]-2-(hydroxymethyl)-3-(pyridin-3-ylmethoxy)propanoic acid (CID 175496022) is 2-amino-3-[4-[[6-bromo-1-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]methoxy]-3-chlorophenyl]-2-(hydroxymethyl)-3-(pyridin-3-ylmethoxy)propanoic acid.

What is the SMILES notation for 2-amino-3-[4-[[6-bromo-1-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]methoxy]-3-chlorophenyl]-2-(hydroxymethyl)-3-(pyridin-3-ylmethoxy)propanoic acid?

The canonical SMILES for 2-amino-3-[4-[[6-bromo-1-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]methoxy]-3-chlorophenyl]-2-(hydroxymethyl)-3-(pyridin-3-ylmethoxy)propanoic acid is Cc1ccccc1C1=CC=CC(COc2ccc(C(OCc3cccnc3)C(N)(CO)C(=O)O)cc2Cl)(c2nnc(CO)o2)C1Br.

What is the InChIKey of 2-amino-3-[4-[[6-bromo-1-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]methoxy]-3-chlorophenyl]-2-(hydroxymethyl)-3-(pyridin-3-ylmethoxy)propanoic acid?

The InChIKey is QJRICEYIOTYNJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32BrClN4O7/c1-20-6-2-3-8-23(20)24-9-4-12-32(28(24)34,30-39-38-27(16-40)46-30)19-45-26-11-10-22(14-25(26)35)29(33(36,18-41)31(42)43)44-17-21-7-5-13-37-15-21/h2-15,28-29,40-41H,16-19,36H2,1H3,(H,42,43).

What are the key properties of 2-amino-3-[4-[[6-bromo-1-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]methoxy]-3-chlorophenyl]-2-(hydroxymethyl)-3-(pyridin-3-ylmethoxy)propanoic acid?

2-amino-3-[4-[[6-bromo-1-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]methoxy]-3-chlorophenyl]-2-(hydroxymethyl)-3-(pyridin-3-ylmethoxy)propanoic acid has a molecular weight of 712.00 g/mol, XLogP of 4.68, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-[4-[[6-bromo-1-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]methoxy]-3-chlorophenyl]-2-(hydroxymethyl)-3-(pyridin-3-ylmethoxy)propanoic acid is sourced from PubChem (CID 175496022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).