(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[5-[6-[2-(dimethylamino)ethyl]-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid

C40H36F8N4O5 — CID 170587598

IUPAC(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[5-[6-[2-(dimethylamino)ethyl]-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid
SMILESCN(C)CCc1ccc2c(c1)c(C(F)(F)F)c(-c1cccc3c(C[C@H](NC(=O)c4c(F)cc(N5CCOC[C@@H]5C(F)(F)F)cc4F)C(=O)O)cccc13)c(=O)n2C
InChIInChI=1S/C40H36F8N4O5/c1-50(2)13-12-21-10-11-31-27(16-21)35(40(46,47)48)33(37(54)51(31)3)26-9-5-7-24-22(6-4-8-25(24)26)17-30(38(55)56)49-36(53)34-28(41)18-23(19-29(34)42)52-14-15-57-20-32(52)39(43,44)45/h4-11,16,18-19,30,32H,12-15,17,20H2,1-3H3,(H,49,53)(H,55,56)/t30-,32+/m0/s1
InChIKeyIZYPQRGEICQORV-XDFJSJKPSA-N
MW804.74 g/mol
LogP6.95
Rot. Bonds10

About (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[5-[6-[2-(dimethylamino)ethyl]-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid

(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[5-[6-[2-(dimethylamino)ethyl]-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid (PubChem CID 170587598) has the molecular formula C40H36F8N4O5 and a molecular weight of 804.74 g/mol. Its IUPAC name is (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[5-[6-[2-(dimethylamino)ethyl]-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[5-[6-[2-(dimethylamino)ethyl]-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid
PubChem CID170587598
Molecular FormulaC40H36F8N4O5
Molecular Weight804.74 g/mol
Exact Mass804.26
IUPAC Name(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[5-[6-[2-(dimethylamino)ethyl]-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid
SMILESCN(C)CCc1ccc2c(c1)c(C(F)(F)F)c(-c1cccc3c(C[C@H](NC(=O)c4c(F)cc(N5CCOC[C@@H]5C(F)(F)F)cc4F)C(=O)O)cccc13)c(=O)n2C
InChIInChI=1S/C40H36F8N4O5/c1-50(2)13-12-21-10-11-31-27(16-21)35(40(46,47)48)33(37(54)51(31)3)26-9-5-7-24-22(6-4-8-25(24)26)17-30(38(55)56)49-36(53)34-28(41)18-23(19-29(34)42)52-14-15-57-20-32(52)39(43,44)45/h4-11,16,18-19,30,32H,12-15,17,20H2,1-3H3,(H,49,53)(H,55,56)/t30-,32+/m0/s1
InChIKeyIZYPQRGEICQORV-XDFJSJKPSA-N
XLogP6.95
TPSA104.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.74
LogP ≤ 56.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[5-[6-[2-(dimethylamino)ethyl]-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-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-[5-[6-[2-(dimethylamino)ethyl]-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid?
The IUPAC name of (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[5-[6-[2-(dimethylamino)ethyl]-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid (CID 170587598) is (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[5-[6-[2-(dimethylamino)ethyl]-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[5-[6-[2-(dimethylamino)ethyl]-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid?
The canonical SMILES for (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[5-[6-[2-(dimethylamino)ethyl]-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid is CN(C)CCc1ccc2c(c1)c(C(F)(F)F)c(-c1cccc3c(C[C@H](NC(=O)c4c(F)cc(N5CCOC[C@@H]5C(F)(F)F)cc4F)C(=O)O)cccc13)c(=O)n2C.
What is the InChIKey of (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[5-[6-[2-(dimethylamino)ethyl]-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid?
The InChIKey is IZYPQRGEICQORV-XDFJSJKPSA-N. The full InChI is InChI=1S/C40H36F8N4O5/c1-50(2)13-12-21-10-11-31-27(16-21)35(40(46,47)48)33(37(54)51(31)3)26-9-5-7-24-22(6-4-8-25(24)26)17-30(38(55)56)49-36(53)34-28(41)18-23(19-29(34)42)52-14-15-57-20-32(52)39(43,44)45/h4-11,16,18-19,30,32H,12-15,17,20H2,1-3H3,(H,49,53)(H,55,56)/t30-,32+/m0/s1.
What are the key properties of (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[5-[6-[2-(dimethylamino)ethyl]-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid?
(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[5-[6-[2-(dimethylamino)ethyl]-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid has a molecular weight of 804.74 g/mol, XLogP of 6.95, 10 rotatable bonds, 2 hydrogen bond donors, and 7 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-[5-[6-[2-(dimethylamino)ethyl]-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid is sourced from PubChem (CID 170587598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).