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

C34H28F6N4O4 — CID 146566827

IUPAC(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(6-fluoro-1,2-dimethyl-4-oxoquinolin-3-yl)quinolin-5-yl]propanoic acid
SMILESCC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3c(C)n(C)c4ccc(F)cc4c3=O)c3ncccc23)C(=O)O)c(F)c1)C(F)(F)F
InChIInChI=1S/C34H28F6N4O4/c1-4-27(34(38,39)40)42-19-14-23(36)29(24(37)15-19)32(46)43-25(33(47)48)12-17-7-9-21(30-20(17)6-5-11-41-30)28-16(2)44(3)26-10-8-18(35)13-22(26)31(28)45/h5-11,13-15,25,27,42H,4,12H2,1-3H3,(H,43,46)(H,47,48)/t25-,27+/m0/s1
InChIKeyCZQYOOOKZCNWGJ-AHKZPQOWSA-N
MW670.61 g/mol
LogP6.66
Rot. Bonds9

About (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(6-fluoro-1,2-dimethyl-4-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-(6-fluoro-1,2-dimethyl-4-oxoquinolin-3-yl)quinolin-5-yl]propanoic acid (PubChem CID 146566827) has the molecular formula C34H28F6N4O4 and a molecular weight of 670.61 g/mol. Its IUPAC name is (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(6-fluoro-1,2-dimethyl-4-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-(6-fluoro-1,2-dimethyl-4-oxoquinolin-3-yl)quinolin-5-yl]propanoic acid
PubChem CID146566827
Molecular FormulaC34H28F6N4O4
Molecular Weight670.61 g/mol
Exact Mass670.20
IUPAC Name(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(6-fluoro-1,2-dimethyl-4-oxoquinolin-3-yl)quinolin-5-yl]propanoic acid
SMILESCC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3c(C)n(C)c4ccc(F)cc4c3=O)c3ncccc23)C(=O)O)c(F)c1)C(F)(F)F
InChIInChI=1S/C34H28F6N4O4/c1-4-27(34(38,39)40)42-19-14-23(36)29(24(37)15-19)32(46)43-25(33(47)48)12-17-7-9-21(30-20(17)6-5-11-41-30)28-16(2)44(3)26-10-8-18(35)13-22(26)31(28)45/h5-11,13-15,25,27,42H,4,12H2,1-3H3,(H,43,46)(H,47,48)/t25-,27+/m0/s1
InChIKeyCZQYOOOKZCNWGJ-AHKZPQOWSA-N
XLogP6.66
TPSA113.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.61
LogP ≤ 56.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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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-(6-fluoro-1,2-dimethyl-4-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-(6-fluoro-1,2-dimethyl-4-oxoquinolin-3-yl)quinolin-5-yl]propanoic acid (CID 146566827) is (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(6-fluoro-1,2-dimethyl-4-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-(6-fluoro-1,2-dimethyl-4-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-(6-fluoro-1,2-dimethyl-4-oxoquinolin-3-yl)quinolin-5-yl]propanoic acid is CC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3c(C)n(C)c4ccc(F)cc4c3=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-(6-fluoro-1,2-dimethyl-4-oxoquinolin-3-yl)quinolin-5-yl]propanoic acid?
The InChIKey is CZQYOOOKZCNWGJ-AHKZPQOWSA-N. The full InChI is InChI=1S/C34H28F6N4O4/c1-4-27(34(38,39)40)42-19-14-23(36)29(24(37)15-19)32(46)43-25(33(47)48)12-17-7-9-21(30-20(17)6-5-11-41-30)28-16(2)44(3)26-10-8-18(35)13-22(26)31(28)45/h5-11,13-15,25,27,42H,4,12H2,1-3H3,(H,43,46)(H,47,48)/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-(6-fluoro-1,2-dimethyl-4-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-(6-fluoro-1,2-dimethyl-4-oxoquinolin-3-yl)quinolin-5-yl]propanoic acid has a molecular weight of 670.61 g/mol, XLogP of 6.66, 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-(6-fluoro-1,2-dimethyl-4-oxoquinolin-3-yl)quinolin-5-yl]propanoic acid is sourced from PubChem (CID 146566827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).