(2S)-2-[[4-(difluoromethylsulfonylamino)-2,6-difluorobenzoyl]amino]-3-[8-(1-methyl-2-oxoquinolin-3-yl)quinolin-5-yl]propanoic acid

C30H22F4N4O6S — CID 146615045

About (2S)-2-[[4-(difluoromethylsulfonylamino)-2,6-difluorobenzoyl]amino]-3-[8-(1-methyl-2-oxoquinolin-3-yl)quinolin-5-yl]propanoic acid

(2S)-2-[[4-(difluoromethylsulfonylamino)-2,6-difluorobenzoyl]amino]-3-[8-(1-methyl-2-oxoquinolin-3-yl)quinolin-5-yl]propanoic acid (PubChem CID 146615045) has the molecular formula C30H22F4N4O6S and a molecular weight of 642.59 g/mol. Its IUPAC name is (2S)-2-[[4-(difluoromethylsulfonylamino)-2,6-difluorobenzoyl]amino]-3-[8-(1-methyl-2-oxoquinolin-3-yl)quinolin-5-yl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-(difluoromethylsulfonylamino)-2,6-difluorobenzoyl]amino]-3-[8-(1-methyl-2-oxoquinolin-3-yl)quinolin-5-yl]propanoic acid
• PubChem CID: 146615045
• Molecular Formula: C30H22F4N4O6S
• Molecular Weight: 642.59 g/mol
• Exact Mass: 642.12
• IUPAC Name: (2S)-2-[[4-(difluoromethylsulfonylamino)-2,6-difluorobenzoyl]amino]-3-[8-(1-methyl-2-oxoquinolin-3-yl)quinolin-5-yl]propanoic acid
• SMILES: Cn1c(=O)c(-c2ccc(C[C@H](NC(=O)c3c(F)cc(NS(=O)(=O)C(F)F)cc3F)C(=O)O)c3cccnc23)cc2ccccc21
• InChI: InChI=1S/C30H22F4N4O6S/c1-38-24-7-3-2-5-16(24)11-20(28(38)40)19-9-8-15(18-6-4-10-35-26(18)19)12-23(29(41)42)36-27(39)25-21(31)13-17(14-22(25)32)37-45(43,44)30(33)34/h2-11,13-14,23,30,37H,12H2,1H3,(H,36,39)(H,41,42)/t23-/m0/s1
• InChIKey: JFXPYCJRRFXMBY-QHCPKHFHSA-N
• XLogP: 4.42
• TPSA: 147.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.59
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(difluoromethylsulfonylamino)-2,6-difluorobenzoyl]amino]-3-[8-(1-methyl-2-oxoquinolin-3-yl)quinolin-5-yl]propanoic acid?

The IUPAC name of (2S)-2-[[4-(difluoromethylsulfonylamino)-2,6-difluorobenzoyl]amino]-3-[8-(1-methyl-2-oxoquinolin-3-yl)quinolin-5-yl]propanoic acid (CID 146615045) is (2S)-2-[[4-(difluoromethylsulfonylamino)-2,6-difluorobenzoyl]amino]-3-[8-(1-methyl-2-oxoquinolin-3-yl)quinolin-5-yl]propanoic acid.

What is the SMILES notation for (2S)-2-[[4-(difluoromethylsulfonylamino)-2,6-difluorobenzoyl]amino]-3-[8-(1-methyl-2-oxoquinolin-3-yl)quinolin-5-yl]propanoic acid?

The canonical SMILES for (2S)-2-[[4-(difluoromethylsulfonylamino)-2,6-difluorobenzoyl]amino]-3-[8-(1-methyl-2-oxoquinolin-3-yl)quinolin-5-yl]propanoic acid is Cn1c(=O)c(-c2ccc(C[C@H](NC(=O)c3c(F)cc(NS(=O)(=O)C(F)F)cc3F)C(=O)O)c3cccnc23)cc2ccccc21.

What is the InChIKey of (2S)-2-[[4-(difluoromethylsulfonylamino)-2,6-difluorobenzoyl]amino]-3-[8-(1-methyl-2-oxoquinolin-3-yl)quinolin-5-yl]propanoic acid?

The InChIKey is JFXPYCJRRFXMBY-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H22F4N4O6S/c1-38-24-7-3-2-5-16(24)11-20(28(38)40)19-9-8-15(18-6-4-10-35-26(18)19)12-23(29(41)42)36-27(39)25-21(31)13-17(14-22(25)32)37-45(43,44)30(33)34/h2-11,13-14,23,30,37H,12H2,1H3,(H,36,39)(H,41,42)/t23-/m0/s1.

What are the key properties of (2S)-2-[[4-(difluoromethylsulfonylamino)-2,6-difluorobenzoyl]amino]-3-[8-(1-methyl-2-oxoquinolin-3-yl)quinolin-5-yl]propanoic acid?

(2S)-2-[[4-(difluoromethylsulfonylamino)-2,6-difluorobenzoyl]amino]-3-[8-(1-methyl-2-oxoquinolin-3-yl)quinolin-5-yl]propanoic acid has a molecular weight of 642.59 g/mol, XLogP of 4.42, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-(difluoromethylsulfonylamino)-2,6-difluorobenzoyl]amino]-3-[8-(1-methyl-2-oxoquinolin-3-yl)quinolin-5-yl]propanoic acid is sourced from PubChem (CID 146615045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).