2-[[2-[2-[4-[[4-[(3-bromo-4-methoxybenzoyl)amino]phenyl]methylamino]-3-fluorophenyl]-1,3-benzoxazol-5-yl]acetyl]amino]-3-phenylpropanoic acid

C39H32BrFN4O6 — CID 135341072

About 2-[[2-[2-[4-[[4-[(3-bromo-4-methoxybenzoyl)amino]phenyl]methylamino]-3-fluorophenyl]-1,3-benzoxazol-5-yl]acetyl]amino]-3-phenylpropanoic acid

2-[[2-[2-[4-[[4-[(3-bromo-4-methoxybenzoyl)amino]phenyl]methylamino]-3-fluorophenyl]-1,3-benzoxazol-5-yl]acetyl]amino]-3-phenylpropanoic acid (PubChem CID 135341072) has the molecular formula C39H32BrFN4O6 and a molecular weight of 751.61 g/mol. Its IUPAC name is 2-[[2-[2-[4-[[4-[(3-bromo-4-methoxybenzoyl)amino]phenyl]methylamino]-3-fluorophenyl]-1,3-benzoxazol-5-yl]acetyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[2-[4-[[4-[(3-bromo-4-methoxybenzoyl)amino]phenyl]methylamino]-3-fluorophenyl]-1,3-benzoxazol-5-yl]acetyl]amino]-3-phenylpropanoic acid
• PubChem CID: 135341072
• Molecular Formula: C39H32BrFN4O6
• Molecular Weight: 751.61 g/mol
• Exact Mass: 750.15
• IUPAC Name: 2-[[2-[2-[4-[[4-[(3-bromo-4-methoxybenzoyl)amino]phenyl]methylamino]-3-fluorophenyl]-1,3-benzoxazol-5-yl]acetyl]amino]-3-phenylpropanoic acid
• SMILES: COc1ccc(C(=O)Nc2ccc(CNc3ccc(-c4nc5cc(CC(=O)NC(Cc6ccccc6)C(=O)O)ccc5o4)cc3F)cc2)cc1Br
• InChI: InChI=1S/C39H32BrFN4O6/c1-50-34-16-11-26(20-29(34)40)37(47)43-28-12-7-24(8-13-28)22-42-31-14-10-27(21-30(31)41)38-45-32-18-25(9-15-35(32)51-38)19-36(46)44-33(39(48)49)17-23-5-3-2-4-6-23/h2-16,18,20-21,33,42H,17,19,22H2,1H3,(H,43,47)(H,44,46)(H,48,49)
• InChIKey: WXKDJTONEIXKGK-UHFFFAOYSA-N
• XLogP: 7.62
• TPSA: 142.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.61
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-[4-[[4-[(3-bromo-4-methoxybenzoyl)amino]phenyl]methylamino]-3-fluorophenyl]-1,3-benzoxazol-5-yl]acetyl]amino]-3-phenylpropanoic acid?

The IUPAC name of 2-[[2-[2-[4-[[4-[(3-bromo-4-methoxybenzoyl)amino]phenyl]methylamino]-3-fluorophenyl]-1,3-benzoxazol-5-yl]acetyl]amino]-3-phenylpropanoic acid (CID 135341072) is 2-[[2-[2-[4-[[4-[(3-bromo-4-methoxybenzoyl)amino]phenyl]methylamino]-3-fluorophenyl]-1,3-benzoxazol-5-yl]acetyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for 2-[[2-[2-[4-[[4-[(3-bromo-4-methoxybenzoyl)amino]phenyl]methylamino]-3-fluorophenyl]-1,3-benzoxazol-5-yl]acetyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for 2-[[2-[2-[4-[[4-[(3-bromo-4-methoxybenzoyl)amino]phenyl]methylamino]-3-fluorophenyl]-1,3-benzoxazol-5-yl]acetyl]amino]-3-phenylpropanoic acid is COc1ccc(C(=O)Nc2ccc(CNc3ccc(-c4nc5cc(CC(=O)NC(Cc6ccccc6)C(=O)O)ccc5o4)cc3F)cc2)cc1Br.

What is the InChIKey of 2-[[2-[2-[4-[[4-[(3-bromo-4-methoxybenzoyl)amino]phenyl]methylamino]-3-fluorophenyl]-1,3-benzoxazol-5-yl]acetyl]amino]-3-phenylpropanoic acid?

The InChIKey is WXKDJTONEIXKGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H32BrFN4O6/c1-50-34-16-11-26(20-29(34)40)37(47)43-28-12-7-24(8-13-28)22-42-31-14-10-27(21-30(31)41)38-45-32-18-25(9-15-35(32)51-38)19-36(46)44-33(39(48)49)17-23-5-3-2-4-6-23/h2-16,18,20-21,33,42H,17,19,22H2,1H3,(H,43,47)(H,44,46)(H,48,49).

What are the key properties of 2-[[2-[2-[4-[[4-[(3-bromo-4-methoxybenzoyl)amino]phenyl]methylamino]-3-fluorophenyl]-1,3-benzoxazol-5-yl]acetyl]amino]-3-phenylpropanoic acid?

2-[[2-[2-[4-[[4-[(3-bromo-4-methoxybenzoyl)amino]phenyl]methylamino]-3-fluorophenyl]-1,3-benzoxazol-5-yl]acetyl]amino]-3-phenylpropanoic acid has a molecular weight of 751.61 g/mol, XLogP of 7.62, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[2-[4-[[4-[(3-bromo-4-methoxybenzoyl)amino]phenyl]methylamino]-3-fluorophenyl]-1,3-benzoxazol-5-yl]acetyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 135341072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).