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

C33H28F4N6O6 — CID 146567104

IUPAC(2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[4,3-d]pyrimidin-3-yl)quinolin-5-yl]propanoic acid
SMILESCc1cc(N2CCOC[C@@H]2C(F)(F)F)cc(F)c1C(=O)N[C@@H](Cc1ccc(-n2c(=O)c3cnccc3n(C)c2=O)c2ncccc12)C(=O)O
InChIInChI=1S/C33H28F4N6O6/c1-17-12-19(42-10-11-49-16-26(42)33(35,36)37)14-22(34)27(17)29(44)40-23(31(46)47)13-18-5-6-25(28-20(18)4-3-8-39-28)43-30(45)21-15-38-9-7-24(21)41(2)32(43)48/h3-9,12,14-15,23,26H,10-11,13,16H2,1-2H3,(H,40,44)(H,46,47)/t23-,26+/m0/s1
InChIKeyYPQICXGQBQVIJW-JYFHCDHNSA-N
MW680.62 g/mol
LogP3.27
Rot. Bonds7

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

(2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[4,3-d]pyrimidin-3-yl)quinolin-5-yl]propanoic acid (PubChem CID 146567104) has the molecular formula C33H28F4N6O6 and a molecular weight of 680.62 g/mol. Its IUPAC name is (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[4,3-d]pyrimidin-3-yl)quinolin-5-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[4,3-d]pyrimidin-3-yl)quinolin-5-yl]propanoic acid
PubChem CID146567104
Molecular FormulaC33H28F4N6O6
Molecular Weight680.62 g/mol
Exact Mass680.20
IUPAC Name(2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[4,3-d]pyrimidin-3-yl)quinolin-5-yl]propanoic acid
SMILESCc1cc(N2CCOC[C@@H]2C(F)(F)F)cc(F)c1C(=O)N[C@@H](Cc1ccc(-n2c(=O)c3cnccc3n(C)c2=O)c2ncccc12)C(=O)O
InChIInChI=1S/C33H28F4N6O6/c1-17-12-19(42-10-11-49-16-26(42)33(35,36)37)14-22(34)27(17)29(44)40-23(31(46)47)13-18-5-6-25(28-20(18)4-3-8-39-28)43-30(45)21-15-38-9-7-24(21)41(2)32(43)48/h3-9,12,14-15,23,26H,10-11,13,16H2,1-2H3,(H,40,44)(H,46,47)/t23-,26+/m0/s1
InChIKeyYPQICXGQBQVIJW-JYFHCDHNSA-N
XLogP3.27
TPSA148.65 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500680.62
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[4,3-d]pyrimidin-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-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[4,3-d]pyrimidin-3-yl)quinolin-5-yl]propanoic acid?
The IUPAC name of (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[4,3-d]pyrimidin-3-yl)quinolin-5-yl]propanoic acid (CID 146567104) is (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[4,3-d]pyrimidin-3-yl)quinolin-5-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[4,3-d]pyrimidin-3-yl)quinolin-5-yl]propanoic acid?
The canonical SMILES for (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[4,3-d]pyrimidin-3-yl)quinolin-5-yl]propanoic acid is Cc1cc(N2CCOC[C@@H]2C(F)(F)F)cc(F)c1C(=O)N[C@@H](Cc1ccc(-n2c(=O)c3cnccc3n(C)c2=O)c2ncccc12)C(=O)O.
What is the InChIKey of (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[4,3-d]pyrimidin-3-yl)quinolin-5-yl]propanoic acid?
The InChIKey is YPQICXGQBQVIJW-JYFHCDHNSA-N. The full InChI is InChI=1S/C33H28F4N6O6/c1-17-12-19(42-10-11-49-16-26(42)33(35,36)37)14-22(34)27(17)29(44)40-23(31(46)47)13-18-5-6-25(28-20(18)4-3-8-39-28)43-30(45)21-15-38-9-7-24(21)41(2)32(43)48/h3-9,12,14-15,23,26H,10-11,13,16H2,1-2H3,(H,40,44)(H,46,47)/t23-,26+/m0/s1.
What are the key properties of (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[4,3-d]pyrimidin-3-yl)quinolin-5-yl]propanoic acid?
(2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[4,3-d]pyrimidin-3-yl)quinolin-5-yl]propanoic acid has a molecular weight of 680.62 g/mol, XLogP of 3.27, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[4,3-d]pyrimidin-3-yl)quinolin-5-yl]propanoic acid is sourced from PubChem (CID 146567104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).