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

C34H27F5N2O5 — CID 177292126

IUPAC(2S)-2-[[2,6-difluoro-4-[(1R)-1-methoxyethyl]benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid
SMILESCO[C@H](C)c1cc(F)c(C(=O)N[C@@H](Cc2cccc3c(-c4c(C(F)(F)F)c5ccccc5n(C)c4=O)cccc23)C(=O)O)c(F)c1
InChIInChI=1S/C34H27F5N2O5/c1-17(46-3)19-14-24(35)29(25(36)15-19)31(42)40-26(33(44)45)16-18-8-6-11-21-20(18)10-7-12-22(21)28-30(34(37,38)39)23-9-4-5-13-27(23)41(2)32(28)43/h4-15,17,26H,16H2,1-3H3,(H,40,42)(H,44,45)/t17-,26+/m1/s1
InChIKeyNYMVODJFHNNOHO-QUGAMOGWSA-N
MW638.59 g/mol
LogP6.79
Rot. Bonds8

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

(2S)-2-[[2,6-difluoro-4-[(1R)-1-methoxyethyl]benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid (PubChem CID 177292126) has the molecular formula C34H27F5N2O5 and a molecular weight of 638.59 g/mol. Its IUPAC name is (2S)-2-[[2,6-difluoro-4-[(1R)-1-methoxyethyl]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-[(1R)-1-methoxyethyl]benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid
PubChem CID177292126
Molecular FormulaC34H27F5N2O5
Molecular Weight638.59 g/mol
Exact Mass638.18
IUPAC Name(2S)-2-[[2,6-difluoro-4-[(1R)-1-methoxyethyl]benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid
SMILESCO[C@H](C)c1cc(F)c(C(=O)N[C@@H](Cc2cccc3c(-c4c(C(F)(F)F)c5ccccc5n(C)c4=O)cccc23)C(=O)O)c(F)c1
InChIInChI=1S/C34H27F5N2O5/c1-17(46-3)19-14-24(35)29(25(36)15-19)31(42)40-26(33(44)45)16-18-8-6-11-21-20(18)10-7-12-22(21)28-30(34(37,38)39)23-9-4-5-13-27(23)41(2)32(28)43/h4-15,17,26H,16H2,1-3H3,(H,40,42)(H,44,45)/t17-,26+/m1/s1
InChIKeyNYMVODJFHNNOHO-QUGAMOGWSA-N
XLogP6.79
TPSA97.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.59
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[2,6-difluoro-4-[(1R)-1-methoxyethyl]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-[(1R)-1-methoxyethyl]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-[(1R)-1-methoxyethyl]benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid (CID 177292126) is (2S)-2-[[2,6-difluoro-4-[(1R)-1-methoxyethyl]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-[(1R)-1-methoxyethyl]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-[(1R)-1-methoxyethyl]benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid is CO[C@H](C)c1cc(F)c(C(=O)N[C@@H](Cc2cccc3c(-c4c(C(F)(F)F)c5ccccc5n(C)c4=O)cccc23)C(=O)O)c(F)c1.
What is the InChIKey of (2S)-2-[[2,6-difluoro-4-[(1R)-1-methoxyethyl]benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid?
The InChIKey is NYMVODJFHNNOHO-QUGAMOGWSA-N. The full InChI is InChI=1S/C34H27F5N2O5/c1-17(46-3)19-14-24(35)29(25(36)15-19)31(42)40-26(33(44)45)16-18-8-6-11-21-20(18)10-7-12-22(21)28-30(34(37,38)39)23-9-4-5-13-27(23)41(2)32(28)43/h4-15,17,26H,16H2,1-3H3,(H,40,42)(H,44,45)/t17-,26+/m1/s1.
What are the key properties of (2S)-2-[[2,6-difluoro-4-[(1R)-1-methoxyethyl]benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid?
(2S)-2-[[2,6-difluoro-4-[(1R)-1-methoxyethyl]benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid has a molecular weight of 638.59 g/mol, XLogP of 6.79, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2,6-difluoro-4-[(1R)-1-methoxyethyl]benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid is sourced from PubChem (CID 177292126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).