(2R)-2-[2-(2,1,3-benzoxadiazol-5-ylmethoxy)-4-[[2-bromo-3-[3-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-2-methylphenyl]phenyl]methoxy]-5-chloroanilino]-3-hydroxypropanoic acid

C33H27BrClN5O8 — CID 169101341

About (2R)-2-[2-(2,1,3-benzoxadiazol-5-ylmethoxy)-4-[[2-bromo-3-[3-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-2-methylphenyl]phenyl]methoxy]-5-chloroanilino]-3-hydroxypropanoic acid

(2R)-2-[2-(2,1,3-benzoxadiazol-5-ylmethoxy)-4-[[2-bromo-3-[3-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-2-methylphenyl]phenyl]methoxy]-5-chloroanilino]-3-hydroxypropanoic acid (PubChem CID 169101341) has the molecular formula C33H27BrClN5O8 and a molecular weight of 736.96 g/mol. Its IUPAC name is (2R)-2-[2-(2,1,3-benzoxadiazol-5-ylmethoxy)-4-[[2-bromo-3-[3-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-2-methylphenyl]phenyl]methoxy]-5-chloroanilino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[2-(2,1,3-benzoxadiazol-5-ylmethoxy)-4-[[2-bromo-3-[3-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-2-methylphenyl]phenyl]methoxy]-5-chloroanilino]-3-hydroxypropanoic acid
• PubChem CID: 169101341
• Molecular Formula: C33H27BrClN5O8
• Molecular Weight: 736.96 g/mol
• Exact Mass: 735.07
• IUPAC Name: (2R)-2-[2-(2,1,3-benzoxadiazol-5-ylmethoxy)-4-[[2-bromo-3-[3-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-2-methylphenyl]phenyl]methoxy]-5-chloroanilino]-3-hydroxypropanoic acid
• SMILES: Cc1c(-c2nnc(CO)o2)cccc1-c1cccc(COc2cc(OCc3ccc4nonc4c3)c(N[C@H](CO)C(=O)O)cc2Cl)c1Br
• InChI: InChI=1S/C33H27BrClN5O8/c1-17-20(5-3-6-21(17)32-38-37-30(14-42)47-32)22-7-2-4-19(31(22)34)16-46-28-12-29(26(11-23(28)35)36-27(13-41)33(43)44)45-15-18-8-9-24-25(10-18)40-48-39-24/h2-12,27,36,41-42H,13-16H2,1H3,(H,43,44)/t27-/m1/s1
• InChIKey: OILGZKKTNABJOX-HHHXNRCGSA-N
• XLogP: 6.17
• TPSA: 186.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	736.96
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-(2,1,3-benzoxadiazol-5-ylmethoxy)-4-[[2-bromo-3-[3-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-2-methylphenyl]phenyl]methoxy]-5-chloroanilino]-3-hydroxypropanoic acid?

The IUPAC name of (2R)-2-[2-(2,1,3-benzoxadiazol-5-ylmethoxy)-4-[[2-bromo-3-[3-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-2-methylphenyl]phenyl]methoxy]-5-chloroanilino]-3-hydroxypropanoic acid (CID 169101341) is (2R)-2-[2-(2,1,3-benzoxadiazol-5-ylmethoxy)-4-[[2-bromo-3-[3-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-2-methylphenyl]phenyl]methoxy]-5-chloroanilino]-3-hydroxypropanoic acid.

What is the SMILES notation for (2R)-2-[2-(2,1,3-benzoxadiazol-5-ylmethoxy)-4-[[2-bromo-3-[3-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-2-methylphenyl]phenyl]methoxy]-5-chloroanilino]-3-hydroxypropanoic acid?

The canonical SMILES for (2R)-2-[2-(2,1,3-benzoxadiazol-5-ylmethoxy)-4-[[2-bromo-3-[3-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-2-methylphenyl]phenyl]methoxy]-5-chloroanilino]-3-hydroxypropanoic acid is Cc1c(-c2nnc(CO)o2)cccc1-c1cccc(COc2cc(OCc3ccc4nonc4c3)c(N[C@H](CO)C(=O)O)cc2Cl)c1Br.

What is the InChIKey of (2R)-2-[2-(2,1,3-benzoxadiazol-5-ylmethoxy)-4-[[2-bromo-3-[3-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-2-methylphenyl]phenyl]methoxy]-5-chloroanilino]-3-hydroxypropanoic acid?

The InChIKey is OILGZKKTNABJOX-HHHXNRCGSA-N. The full InChI is InChI=1S/C33H27BrClN5O8/c1-17-20(5-3-6-21(17)32-38-37-30(14-42)47-32)22-7-2-4-19(31(22)34)16-46-28-12-29(26(11-23(28)35)36-27(13-41)33(43)44)45-15-18-8-9-24-25(10-18)40-48-39-24/h2-12,27,36,41-42H,13-16H2,1H3,(H,43,44)/t27-/m1/s1.

What are the key properties of (2R)-2-[2-(2,1,3-benzoxadiazol-5-ylmethoxy)-4-[[2-bromo-3-[3-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-2-methylphenyl]phenyl]methoxy]-5-chloroanilino]-3-hydroxypropanoic acid?

(2R)-2-[2-(2,1,3-benzoxadiazol-5-ylmethoxy)-4-[[2-bromo-3-[3-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-2-methylphenyl]phenyl]methoxy]-5-chloroanilino]-3-hydroxypropanoic acid has a molecular weight of 736.96 g/mol, XLogP of 6.17, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[2-(2,1,3-benzoxadiazol-5-ylmethoxy)-4-[[2-bromo-3-[3-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-2-methylphenyl]phenyl]methoxy]-5-chloroanilino]-3-hydroxypropanoic acid is sourced from PubChem (CID 169101341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).