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

C39H36F5N3O5 — CID 170587310

IUPAC(2S)-2-[[2,6-difluoro-4-(2,2,6,6-tetramethylmorpholin-4-yl)benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid
SMILESCn1c(=O)c(-c2cccc3c(C[C@H](NC(=O)c4c(F)cc(N5CC(C)(C)OC(C)(C)C5)cc4F)C(=O)O)cccc23)c(C(F)(F)F)c2ccccc21
InChIInChI=1S/C39H36F5N3O5/c1-37(2)19-47(20-38(3,4)52-37)22-17-27(40)32(28(41)18-22)34(48)45-29(36(50)51)16-21-10-8-13-24-23(21)12-9-14-25(24)31-33(39(42,43)44)26-11-6-7-15-30(26)46(5)35(31)49/h6-15,17-18,29H,16,19-20H2,1-5H3,(H,45,48)(H,50,51)/t29-/m0/s1
InChIKeyZXOMAOUZNBAUIJ-LJAQVGFWSA-N
MW721.72 g/mol
LogP7.48
Rot. Bonds7

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

(2S)-2-[[2,6-difluoro-4-(2,2,6,6-tetramethylmorpholin-4-yl)benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid (PubChem CID 170587310) has the molecular formula C39H36F5N3O5 and a molecular weight of 721.72 g/mol. Its IUPAC name is (2S)-2-[[2,6-difluoro-4-(2,2,6,6-tetramethylmorpholin-4-yl)benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2,6-difluoro-4-(2,2,6,6-tetramethylmorpholin-4-yl)benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid
PubChem CID170587310
Molecular FormulaC39H36F5N3O5
Molecular Weight721.72 g/mol
Exact Mass721.26
IUPAC Name(2S)-2-[[2,6-difluoro-4-(2,2,6,6-tetramethylmorpholin-4-yl)benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid
SMILESCn1c(=O)c(-c2cccc3c(C[C@H](NC(=O)c4c(F)cc(N5CC(C)(C)OC(C)(C)C5)cc4F)C(=O)O)cccc23)c(C(F)(F)F)c2ccccc21
InChIInChI=1S/C39H36F5N3O5/c1-37(2)19-47(20-38(3,4)52-37)22-17-27(40)32(28(41)18-22)34(48)45-29(36(50)51)16-21-10-8-13-24-23(21)12-9-14-25(24)31-33(39(42,43)44)26-11-6-7-15-30(26)46(5)35(31)49/h6-15,17-18,29H,16,19-20H2,1-5H3,(H,45,48)(H,50,51)/t29-/m0/s1
InChIKeyZXOMAOUZNBAUIJ-LJAQVGFWSA-N
XLogP7.48
TPSA100.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.72
LogP ≤ 57.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[2,6-difluoro-4-(2,2,6,6-tetramethylmorpholin-4-yl)benzoyl]amino]-3-[5-[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-(2,2,6,6-tetramethylmorpholin-4-yl)benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid?
The IUPAC name of (2S)-2-[[2,6-difluoro-4-(2,2,6,6-tetramethylmorpholin-4-yl)benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid (CID 170587310) is (2S)-2-[[2,6-difluoro-4-(2,2,6,6-tetramethylmorpholin-4-yl)benzoyl]amino]-3-[5-[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-(2,2,6,6-tetramethylmorpholin-4-yl)benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid?
The canonical SMILES for (2S)-2-[[2,6-difluoro-4-(2,2,6,6-tetramethylmorpholin-4-yl)benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid is Cn1c(=O)c(-c2cccc3c(C[C@H](NC(=O)c4c(F)cc(N5CC(C)(C)OC(C)(C)C5)cc4F)C(=O)O)cccc23)c(C(F)(F)F)c2ccccc21.
What is the InChIKey of (2S)-2-[[2,6-difluoro-4-(2,2,6,6-tetramethylmorpholin-4-yl)benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid?
The InChIKey is ZXOMAOUZNBAUIJ-LJAQVGFWSA-N. The full InChI is InChI=1S/C39H36F5N3O5/c1-37(2)19-47(20-38(3,4)52-37)22-17-27(40)32(28(41)18-22)34(48)45-29(36(50)51)16-21-10-8-13-24-23(21)12-9-14-25(24)31-33(39(42,43)44)26-11-6-7-15-30(26)46(5)35(31)49/h6-15,17-18,29H,16,19-20H2,1-5H3,(H,45,48)(H,50,51)/t29-/m0/s1.
What are the key properties of (2S)-2-[[2,6-difluoro-4-(2,2,6,6-tetramethylmorpholin-4-yl)benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid?
(2S)-2-[[2,6-difluoro-4-(2,2,6,6-tetramethylmorpholin-4-yl)benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid has a molecular weight of 721.72 g/mol, XLogP of 7.48, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2,6-difluoro-4-(2,2,6,6-tetramethylmorpholin-4-yl)benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid is sourced from PubChem (CID 170587310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).