(2S)-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]-2-[[2,3,6-trifluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoic acid

C31H24F6N6O5 — CID 146614470

IUPAC(2S)-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]-2-[[2,3,6-trifluoro-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(-n3c(=O)c4ccncc4n(C)c3=O)c3ncccc23)C(=O)O)c(F)c1F)C(F)(F)F
InChIInChI=1S/C31H24F6N6O5/c1-3-22(31(35,36)37)40-18-12-17(32)23(25(34)24(18)33)27(44)41-19(29(46)47)11-14-6-7-20(26-15(14)5-4-9-39-26)43-28(45)16-8-10-38-13-21(16)42(2)30(43)48/h4-10,12-13,19,22,40H,3,11H2,1-2H3,(H,41,44)(H,46,47)/t19-,22+/m0/s1
InChIKeyMRZXJALNVFXSJF-SIKLNZKXSA-N
MW674.56 g/mol
LogP4.23
Rot. Bonds9

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

(2S)-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]-2-[[2,3,6-trifluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoic acid (PubChem CID 146614470) has the molecular formula C31H24F6N6O5 and a molecular weight of 674.56 g/mol. Its IUPAC name is (2S)-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]-2-[[2,3,6-trifluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]-2-[[2,3,6-trifluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoic acid
PubChem CID146614470
Molecular FormulaC31H24F6N6O5
Molecular Weight674.56 g/mol
Exact Mass674.17
IUPAC Name(2S)-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]-2-[[2,3,6-trifluoro-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(-n3c(=O)c4ccncc4n(C)c3=O)c3ncccc23)C(=O)O)c(F)c1F)C(F)(F)F
InChIInChI=1S/C31H24F6N6O5/c1-3-22(31(35,36)37)40-18-12-17(32)23(25(34)24(18)33)27(44)41-19(29(46)47)11-14-6-7-20(26-15(14)5-4-9-39-26)43-28(45)16-8-10-38-13-21(16)42(2)30(43)48/h4-10,12-13,19,22,40H,3,11H2,1-2H3,(H,41,44)(H,46,47)/t19-,22+/m0/s1
InChIKeyMRZXJALNVFXSJF-SIKLNZKXSA-N
XLogP4.23
TPSA148.21 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500674.56
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze (2S)-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]-2-[[2,3,6-trifluoro-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-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]-2-[[2,3,6-trifluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoic acid?
The IUPAC name of (2S)-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]-2-[[2,3,6-trifluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoic acid (CID 146614470) is (2S)-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]-2-[[2,3,6-trifluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]-2-[[2,3,6-trifluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]-2-[[2,3,6-trifluoro-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(-n3c(=O)c4ccncc4n(C)c3=O)c3ncccc23)C(=O)O)c(F)c1F)C(F)(F)F.
What is the InChIKey of (2S)-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]-2-[[2,3,6-trifluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoic acid?
The InChIKey is MRZXJALNVFXSJF-SIKLNZKXSA-N. The full InChI is InChI=1S/C31H24F6N6O5/c1-3-22(31(35,36)37)40-18-12-17(32)23(25(34)24(18)33)27(44)41-19(29(46)47)11-14-6-7-20(26-15(14)5-4-9-39-26)43-28(45)16-8-10-38-13-21(16)42(2)30(43)48/h4-10,12-13,19,22,40H,3,11H2,1-2H3,(H,41,44)(H,46,47)/t19-,22+/m0/s1.
What are the key properties of (2S)-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]-2-[[2,3,6-trifluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoic acid?
(2S)-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]-2-[[2,3,6-trifluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoic acid has a molecular weight of 674.56 g/mol, XLogP of 4.23, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]-2-[[2,3,6-trifluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoic acid is sourced from PubChem (CID 146614470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).