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

C33H27F5N6O7 — CID 146614485

IUPAC(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(6-methoxy-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoic acid
SMILESCOc1cc2c(=O)n(-c3ccc(C[C@H](NC(=O)c4c(F)cc(N5CCOC[C@@H]5C(F)(F)F)cc4F)C(=O)O)c4cccnc34)c(=O)n(C)c2cn1
InChIInChI=1S/C33H27F5N6O7/c1-42-24-14-40-26(50-2)13-19(24)30(46)44(32(42)49)23-6-5-16(18-4-3-7-39-28(18)23)10-22(31(47)48)41-29(45)27-20(34)11-17(12-21(27)35)43-8-9-51-15-25(43)33(36,37)38/h3-7,11-14,22,25H,8-10,15H2,1-2H3,(H,41,45)(H,47,48)/t22-,25+/m0/s1
InChIKeyWKBBVLAADBDTRK-WIOPSUGQSA-N
MW714.60 g/mol
LogP3.11
Rot. Bonds8

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

(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(6-methoxy-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoic acid (PubChem CID 146614485) has the molecular formula C33H27F5N6O7 and a molecular weight of 714.60 g/mol. Its IUPAC name is (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(6-methoxy-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(6-methoxy-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoic acid
PubChem CID146614485
Molecular FormulaC33H27F5N6O7
Molecular Weight714.60 g/mol
Exact Mass714.19
IUPAC Name(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(6-methoxy-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoic acid
SMILESCOc1cc2c(=O)n(-c3ccc(C[C@H](NC(=O)c4c(F)cc(N5CCOC[C@@H]5C(F)(F)F)cc4F)C(=O)O)c4cccnc34)c(=O)n(C)c2cn1
InChIInChI=1S/C33H27F5N6O7/c1-42-24-14-40-26(50-2)13-19(24)30(46)44(32(42)49)23-6-5-16(18-4-3-7-39-28(18)23)10-22(31(47)48)41-29(45)27-20(34)11-17(12-21(27)35)43-8-9-51-15-25(43)33(36,37)38/h3-7,11-14,22,25H,8-10,15H2,1-2H3,(H,41,45)(H,47,48)/t22-,25+/m0/s1
InChIKeyWKBBVLAADBDTRK-WIOPSUGQSA-N
XLogP3.11
TPSA157.88 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.60
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(6-methoxy-1-methyl-2,4-dioxopyrido[3,4-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-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(6-methoxy-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoic acid?
The IUPAC name of (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(6-methoxy-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoic acid (CID 146614485) is (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(6-methoxy-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(6-methoxy-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoic acid?
The canonical SMILES for (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(6-methoxy-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoic acid is COc1cc2c(=O)n(-c3ccc(C[C@H](NC(=O)c4c(F)cc(N5CCOC[C@@H]5C(F)(F)F)cc4F)C(=O)O)c4cccnc34)c(=O)n(C)c2cn1.
What is the InChIKey of (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(6-methoxy-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoic acid?
The InChIKey is WKBBVLAADBDTRK-WIOPSUGQSA-N. The full InChI is InChI=1S/C33H27F5N6O7/c1-42-24-14-40-26(50-2)13-19(24)30(46)44(32(42)49)23-6-5-16(18-4-3-7-39-28(18)23)10-22(31(47)48)41-29(45)27-20(34)11-17(12-21(27)35)43-8-9-51-15-25(43)33(36,37)38/h3-7,11-14,22,25H,8-10,15H2,1-2H3,(H,41,45)(H,47,48)/t22-,25+/m0/s1.
What are the key properties of (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(6-methoxy-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoic acid?
(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(6-methoxy-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoic acid has a molecular weight of 714.60 g/mol, XLogP of 3.11, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(6-methoxy-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoic acid is sourced from PubChem (CID 146614485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).