(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(1-methyl-2-oxoquinolin-3-yl)quinolin-5-yl]propanoic acid

C33H27F5N4O4 — CID 146614409

About (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(1-methyl-2-oxoquinolin-3-yl)quinolin-5-yl]propanoic acid

(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(1-methyl-2-oxoquinolin-3-yl)quinolin-5-yl]propanoic acid (PubChem CID 146614409) has the molecular formula C33H27F5N4O4 and a molecular weight of 638.59 g/mol. Its IUPAC name is (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(1-methyl-2-oxoquinolin-3-yl)quinolin-5-yl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(1-methyl-2-oxoquinolin-3-yl)quinolin-5-yl]propanoic acid
• PubChem CID: 146614409
• Molecular Formula: C33H27F5N4O4
• Molecular Weight: 638.59 g/mol
• Exact Mass: 638.20
• IUPAC Name: (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(1-methyl-2-oxoquinolin-3-yl)quinolin-5-yl]propanoic acid
• SMILES: CC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3cc4ccccc4n(C)c3=O)c3ncccc23)C(=O)O)c(F)c1)C(F)(F)F
• InChI: InChI=1S/C33H27F5N4O4/c1-3-27(33(36,37)38)40-19-15-23(34)28(24(35)16-19)30(43)41-25(32(45)46)14-17-10-11-21(29-20(17)8-6-12-39-29)22-13-18-7-4-5-9-26(18)42(2)31(22)44/h4-13,15-16,25,27,40H,3,14H2,1-2H3,(H,41,43)(H,45,46)/t25-,27+/m0/s1
• InChIKey: URSRFTHSSYVCFH-AHKZPQOWSA-N
• XLogP: 6.21
• TPSA: 113.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.59
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(1-methyl-2-oxoquinolin-3-yl)quinolin-5-yl]propanoic acid (CID 146614409) is (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(1-methyl-2-oxoquinolin-3-yl)quinolin-5-yl]propanoic acid.

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

The canonical SMILES for (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(1-methyl-2-oxoquinolin-3-yl)quinolin-5-yl]propanoic acid is CC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3cc4ccccc4n(C)c3=O)c3ncccc23)C(=O)O)c(F)c1)C(F)(F)F.

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

The InChIKey is URSRFTHSSYVCFH-AHKZPQOWSA-N. The full InChI is InChI=1S/C33H27F5N4O4/c1-3-27(33(36,37)38)40-19-15-23(34)28(24(35)16-19)30(43)41-25(32(45)46)14-17-10-11-21(29-20(17)8-6-12-39-29)22-13-18-7-4-5-9-26(18)42(2)31(22)44/h4-13,15-16,25,27,40H,3,14H2,1-2H3,(H,41,43)(H,45,46)/t25-,27+/m0/s1.

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

(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(1-methyl-2-oxoquinolin-3-yl)quinolin-5-yl]propanoic acid has a molecular weight of 638.59 g/mol, XLogP of 6.21, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(1-methyl-2-oxoquinolin-3-yl)quinolin-5-yl]propanoic acid is sourced from PubChem (CID 146614409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).