(3R)-3-benzyl-4-[[5-fluoro-4-[2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid

C30H27FN4O4S — CID 67260979

IUPAC(3R)-3-benzyl-4-[[5-fluoro-4-[2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid
SMILESCN(C(=O)[C@@H](CC(=O)O)Cc1ccccc1)c1nc(-c2ccccc2-c2cnc3c(c2)CCC(=O)N3C)c(F)s1
InChIInChI=1S/C30H27FN4O4S/c1-34-24(36)13-12-19-15-21(17-32-28(19)34)22-10-6-7-11-23(22)26-27(31)40-30(33-26)35(2)29(39)20(16-25(37)38)14-18-8-4-3-5-9-18/h3-11,15,17,20H,12-14,16H2,1-2H3,(H,37,38)/t20-/m1/s1
InChIKeyNGIDPYNXHHOQCY-HXUWFJFHSA-N
MW558.64 g/mol
LogP5.22
Rot. Bonds8

About (3R)-3-benzyl-4-[[5-fluoro-4-[2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid

(3R)-3-benzyl-4-[[5-fluoro-4-[2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid (PubChem CID 67260979) has the molecular formula C30H27FN4O4S and a molecular weight of 558.64 g/mol. Its IUPAC name is (3R)-3-benzyl-4-[[5-fluoro-4-[2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3R)-3-benzyl-4-[[5-fluoro-4-[2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid
PubChem CID67260979
Molecular FormulaC30H27FN4O4S
Molecular Weight558.64 g/mol
Exact Mass558.17
IUPAC Name(3R)-3-benzyl-4-[[5-fluoro-4-[2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid
SMILESCN(C(=O)[C@@H](CC(=O)O)Cc1ccccc1)c1nc(-c2ccccc2-c2cnc3c(c2)CCC(=O)N3C)c(F)s1
InChIInChI=1S/C30H27FN4O4S/c1-34-24(36)13-12-19-15-21(17-32-28(19)34)22-10-6-7-11-23(22)26-27(31)40-30(33-26)35(2)29(39)20(16-25(37)38)14-18-8-4-3-5-9-18/h3-11,15,17,20H,12-14,16H2,1-2H3,(H,37,38)/t20-/m1/s1
InChIKeyNGIDPYNXHHOQCY-HXUWFJFHSA-N
XLogP5.22
TPSA103.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.64
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3R)-3-benzyl-4-[[5-fluoro-4-[2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-benzyl-4-[[5-fluoro-4-[2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid?
The IUPAC name of (3R)-3-benzyl-4-[[5-fluoro-4-[2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid (CID 67260979) is (3R)-3-benzyl-4-[[5-fluoro-4-[2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid.
What is the SMILES notation for (3R)-3-benzyl-4-[[5-fluoro-4-[2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid?
The canonical SMILES for (3R)-3-benzyl-4-[[5-fluoro-4-[2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid is CN(C(=O)[C@@H](CC(=O)O)Cc1ccccc1)c1nc(-c2ccccc2-c2cnc3c(c2)CCC(=O)N3C)c(F)s1.
What is the InChIKey of (3R)-3-benzyl-4-[[5-fluoro-4-[2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid?
The InChIKey is NGIDPYNXHHOQCY-HXUWFJFHSA-N. The full InChI is InChI=1S/C30H27FN4O4S/c1-34-24(36)13-12-19-15-21(17-32-28(19)34)22-10-6-7-11-23(22)26-27(31)40-30(33-26)35(2)29(39)20(16-25(37)38)14-18-8-4-3-5-9-18/h3-11,15,17,20H,12-14,16H2,1-2H3,(H,37,38)/t20-/m1/s1.
What are the key properties of (3R)-3-benzyl-4-[[5-fluoro-4-[2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid?
(3R)-3-benzyl-4-[[5-fluoro-4-[2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid has a molecular weight of 558.64 g/mol, XLogP of 5.22, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-benzyl-4-[[5-fluoro-4-[2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 67260979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).