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

C34H33F5N4O4 — CID 146614422

IUPAC(2S)-3-[8-(4-cyclobutyl-1,6-dimethyl-2-oxo-3-pyridinyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoic acid
SMILESCC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3c(C4CCC4)cc(C)n(C)c3=O)c3ncccc23)C(=O)O)c(F)c1)C(F)(F)F
InChIInChI=1S/C34H33F5N4O4/c1-4-27(34(37,38)39)41-20-15-24(35)29(25(36)16-20)31(44)42-26(33(46)47)14-19-10-11-22(30-21(19)9-6-12-40-30)28-23(18-7-5-8-18)13-17(2)43(3)32(28)45/h6,9-13,15-16,18,26-27,41H,4-5,7-8,14H2,1-3H3,(H,42,44)(H,46,47)/t26-,27+/m0/s1
InChIKeyDAKVHIUWEQDGFX-RRPNLBNLSA-N
MW656.65 g/mol
LogP6.63
Rot. Bonds10

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

(2S)-3-[8-(4-cyclobutyl-1,6-dimethyl-2-oxo-3-pyridinyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoic acid (PubChem CID 146614422) has the molecular formula C34H33F5N4O4 and a molecular weight of 656.65 g/mol. Its IUPAC name is (2S)-3-[8-(4-cyclobutyl-1,6-dimethyl-2-oxo-3-pyridinyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[8-(4-cyclobutyl-1,6-dimethyl-2-oxo-3-pyridinyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoic acid
PubChem CID146614422
Molecular FormulaC34H33F5N4O4
Molecular Weight656.65 g/mol
Exact Mass656.24
IUPAC Name(2S)-3-[8-(4-cyclobutyl-1,6-dimethyl-2-oxo-3-pyridinyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoic acid
SMILESCC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3c(C4CCC4)cc(C)n(C)c3=O)c3ncccc23)C(=O)O)c(F)c1)C(F)(F)F
InChIInChI=1S/C34H33F5N4O4/c1-4-27(34(37,38)39)41-20-15-24(35)29(25(36)16-20)31(44)42-26(33(46)47)14-19-10-11-22(30-21(19)9-6-12-40-30)28-23(18-7-5-8-18)13-17(2)43(3)32(28)45/h6,9-13,15-16,18,26-27,41H,4-5,7-8,14H2,1-3H3,(H,42,44)(H,46,47)/t26-,27+/m0/s1
InChIKeyDAKVHIUWEQDGFX-RRPNLBNLSA-N
XLogP6.63
TPSA113.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.65
LogP ≤ 56.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[8-(4-cyclobutyl-1,6-dimethyl-2-oxo-3-pyridinyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoic acid?
The IUPAC name of (2S)-3-[8-(4-cyclobutyl-1,6-dimethyl-2-oxo-3-pyridinyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoic acid (CID 146614422) is (2S)-3-[8-(4-cyclobutyl-1,6-dimethyl-2-oxo-3-pyridinyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-[8-(4-cyclobutyl-1,6-dimethyl-2-oxo-3-pyridinyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[8-(4-cyclobutyl-1,6-dimethyl-2-oxo-3-pyridinyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoic acid is CC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3c(C4CCC4)cc(C)n(C)c3=O)c3ncccc23)C(=O)O)c(F)c1)C(F)(F)F.
What is the InChIKey of (2S)-3-[8-(4-cyclobutyl-1,6-dimethyl-2-oxo-3-pyridinyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoic acid?
The InChIKey is DAKVHIUWEQDGFX-RRPNLBNLSA-N. The full InChI is InChI=1S/C34H33F5N4O4/c1-4-27(34(37,38)39)41-20-15-24(35)29(25(36)16-20)31(44)42-26(33(46)47)14-19-10-11-22(30-21(19)9-6-12-40-30)28-23(18-7-5-8-18)13-17(2)43(3)32(28)45/h6,9-13,15-16,18,26-27,41H,4-5,7-8,14H2,1-3H3,(H,42,44)(H,46,47)/t26-,27+/m0/s1.
What are the key properties of (2S)-3-[8-(4-cyclobutyl-1,6-dimethyl-2-oxo-3-pyridinyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoic acid?
(2S)-3-[8-(4-cyclobutyl-1,6-dimethyl-2-oxo-3-pyridinyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoic acid has a molecular weight of 656.65 g/mol, XLogP of 6.63, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[8-(4-cyclobutyl-1,6-dimethyl-2-oxo-3-pyridinyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoic acid is sourced from PubChem (CID 146614422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).