2-[[2-(2,1,3-benzoxadiazol-5-ylmethoxy)-5-chloro-4-[[2-chloro-6-(methylcarbamoyl)-3-phenylphenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid

C32H28Cl2N4O7 — CID 175075677

About 2-[[2-(2,1,3-benzoxadiazol-5-ylmethoxy)-5-chloro-4-[[2-chloro-6-(methylcarbamoyl)-3-phenylphenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid

2-[[2-(2,1,3-benzoxadiazol-5-ylmethoxy)-5-chloro-4-[[2-chloro-6-(methylcarbamoyl)-3-phenylphenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid (PubChem CID 175075677) has the molecular formula C32H28Cl2N4O7 and a molecular weight of 651.50 g/mol. Its IUPAC name is 2-[[2-(2,1,3-benzoxadiazol-5-ylmethoxy)-5-chloro-4-[[2-chloro-6-(methylcarbamoyl)-3-phenylphenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-(2,1,3-benzoxadiazol-5-ylmethoxy)-5-chloro-4-[[2-chloro-6-(methylcarbamoyl)-3-phenylphenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
• PubChem CID: 175075677
• Molecular Formula: C32H28Cl2N4O7
• Molecular Weight: 651.50 g/mol
• Exact Mass: 650.13
• IUPAC Name: 2-[[2-(2,1,3-benzoxadiazol-5-ylmethoxy)-5-chloro-4-[[2-chloro-6-(methylcarbamoyl)-3-phenylphenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
• SMILES: CNC(=O)c1ccc(-c2ccccc2)c(Cl)c1COc1cc(OCc2ccc3nonc3c2)c(CNC(CO)C(=O)O)cc1Cl
• InChI: InChI=1S/C32H28Cl2N4O7/c1-35-31(40)22-9-8-21(19-5-3-2-4-6-19)30(34)23(22)17-44-29-13-28(20(12-24(29)33)14-36-27(15-39)32(41)42)43-16-18-7-10-25-26(11-18)38-45-37-25/h2-13,27,36,39H,14-17H2,1H3,(H,35,40)(H,41,42)
• InChIKey: FVZBWJYJNCMDFZ-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 156.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.50
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,1,3-benzoxadiazol-5-ylmethoxy)-5-chloro-4-[[2-chloro-6-(methylcarbamoyl)-3-phenylphenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid?

The IUPAC name of 2-[[2-(2,1,3-benzoxadiazol-5-ylmethoxy)-5-chloro-4-[[2-chloro-6-(methylcarbamoyl)-3-phenylphenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid (CID 175075677) is 2-[[2-(2,1,3-benzoxadiazol-5-ylmethoxy)-5-chloro-4-[[2-chloro-6-(methylcarbamoyl)-3-phenylphenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid.

What is the SMILES notation for 2-[[2-(2,1,3-benzoxadiazol-5-ylmethoxy)-5-chloro-4-[[2-chloro-6-(methylcarbamoyl)-3-phenylphenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid?

The canonical SMILES for 2-[[2-(2,1,3-benzoxadiazol-5-ylmethoxy)-5-chloro-4-[[2-chloro-6-(methylcarbamoyl)-3-phenylphenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid is CNC(=O)c1ccc(-c2ccccc2)c(Cl)c1COc1cc(OCc2ccc3nonc3c2)c(CNC(CO)C(=O)O)cc1Cl.

What is the InChIKey of 2-[[2-(2,1,3-benzoxadiazol-5-ylmethoxy)-5-chloro-4-[[2-chloro-6-(methylcarbamoyl)-3-phenylphenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid?

The InChIKey is FVZBWJYJNCMDFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28Cl2N4O7/c1-35-31(40)22-9-8-21(19-5-3-2-4-6-19)30(34)23(22)17-44-29-13-28(20(12-24(29)33)14-36-27(15-39)32(41)42)43-16-18-7-10-25-26(11-18)38-45-37-25/h2-13,27,36,39H,14-17H2,1H3,(H,35,40)(H,41,42).

What are the key properties of 2-[[2-(2,1,3-benzoxadiazol-5-ylmethoxy)-5-chloro-4-[[2-chloro-6-(methylcarbamoyl)-3-phenylphenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid?

2-[[2-(2,1,3-benzoxadiazol-5-ylmethoxy)-5-chloro-4-[[2-chloro-6-(methylcarbamoyl)-3-phenylphenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid has a molecular weight of 651.50 g/mol, XLogP of 5.25, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(2,1,3-benzoxadiazol-5-ylmethoxy)-5-chloro-4-[[2-chloro-6-(methylcarbamoyl)-3-phenylphenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 175075677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).