2-[4-[2-[[6-[[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]carbamoyl]quinolin-2-yl]carbamoyl]phenyl]phenyl]-2-methylpropanoic acid

C43H37FN4O5 — CID 71456410

About 2-[4-[2-[[6-[[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]carbamoyl]quinolin-2-yl]carbamoyl]phenyl]phenyl]-2-methylpropanoic acid

2-[4-[2-[[6-[[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]carbamoyl]quinolin-2-yl]carbamoyl]phenyl]phenyl]-2-methylpropanoic acid (PubChem CID 71456410) has the molecular formula C43H37FN4O5 and a molecular weight of 708.79 g/mol. Its IUPAC name is 2-[4-[2-[[6-[[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]carbamoyl]quinolin-2-yl]carbamoyl]phenyl]phenyl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[4-[2-[[6-[[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]carbamoyl]quinolin-2-yl]carbamoyl]phenyl]phenyl]-2-methylpropanoic acid
• PubChem CID: 71456410
• Molecular Formula: C43H37FN4O5
• Molecular Weight: 708.79 g/mol
• Exact Mass: 708.27
• IUPAC Name: 2-[4-[2-[[6-[[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]carbamoyl]quinolin-2-yl]carbamoyl]phenyl]phenyl]-2-methylpropanoic acid
• SMILES: CN(Cc1ccc(F)cc1)C(=O)[C@@H](NC(=O)c1ccc2nc(NC(=O)c3ccccc3-c3ccc(C(C)(C)C(=O)O)cc3)ccc2c1)c1ccccc1
• InChI: InChI=1S/C43H37FN4O5/c1-43(2,42(52)53)32-19-15-28(16-20-32)34-11-7-8-12-35(34)40(50)46-37-24-18-30-25-31(17-23-36(30)45-37)39(49)47-38(29-9-5-4-6-10-29)41(51)48(3)26-27-13-21-33(44)22-14-27/h4-25,38H,26H2,1-3H3,(H,47,49)(H,52,53)(H,45,46,50)/t38-/m0/s1
• InChIKey: CCYQZEHMKVWDMK-LHEWISCISA-N
• XLogP: 7.79
• TPSA: 128.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.79
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[6-[[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]carbamoyl]quinolin-2-yl]carbamoyl]phenyl]phenyl]-2-methylpropanoic acid?

The IUPAC name of 2-[4-[2-[[6-[[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]carbamoyl]quinolin-2-yl]carbamoyl]phenyl]phenyl]-2-methylpropanoic acid (CID 71456410) is 2-[4-[2-[[6-[[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]carbamoyl]quinolin-2-yl]carbamoyl]phenyl]phenyl]-2-methylpropanoic acid.

What is the SMILES notation for 2-[4-[2-[[6-[[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]carbamoyl]quinolin-2-yl]carbamoyl]phenyl]phenyl]-2-methylpropanoic acid?

The canonical SMILES for 2-[4-[2-[[6-[[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]carbamoyl]quinolin-2-yl]carbamoyl]phenyl]phenyl]-2-methylpropanoic acid is CN(Cc1ccc(F)cc1)C(=O)[C@@H](NC(=O)c1ccc2nc(NC(=O)c3ccccc3-c3ccc(C(C)(C)C(=O)O)cc3)ccc2c1)c1ccccc1.

What is the InChIKey of 2-[4-[2-[[6-[[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]carbamoyl]quinolin-2-yl]carbamoyl]phenyl]phenyl]-2-methylpropanoic acid?

The InChIKey is CCYQZEHMKVWDMK-LHEWISCISA-N. The full InChI is InChI=1S/C43H37FN4O5/c1-43(2,42(52)53)32-19-15-28(16-20-32)34-11-7-8-12-35(34)40(50)46-37-24-18-30-25-31(17-23-36(30)45-37)39(49)47-38(29-9-5-4-6-10-29)41(51)48(3)26-27-13-21-33(44)22-14-27/h4-25,38H,26H2,1-3H3,(H,47,49)(H,52,53)(H,45,46,50)/t38-/m0/s1.

What are the key properties of 2-[4-[2-[[6-[[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]carbamoyl]quinolin-2-yl]carbamoyl]phenyl]phenyl]-2-methylpropanoic acid?

2-[4-[2-[[6-[[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]carbamoyl]quinolin-2-yl]carbamoyl]phenyl]phenyl]-2-methylpropanoic acid has a molecular weight of 708.79 g/mol, XLogP of 7.79, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[[6-[[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]carbamoyl]quinolin-2-yl]carbamoyl]phenyl]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 71456410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).