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

C30H33FN4O6S — CID 53303424

IUPAC(3R)-4-[[4-[5-(fluoromethoxy)-2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid
SMILESCN(C(=O)[C@@H](CC(=O)O)CC1CCOCC1)c1nc(-c2cc(OCF)ccc2-c2cnc3c(c2)CCC(=O)N3C)cs1
InChIInChI=1S/C30H33FN4O6S/c1-34-26(36)6-3-19-12-21(15-32-28(19)34)23-5-4-22(41-17-31)14-24(23)25-16-42-30(33-25)35(2)29(39)20(13-27(37)38)11-18-7-9-40-10-8-18/h4-5,12,14-16,18,20H,3,6-11,13,17H2,1-2H3,(H,37,38)/t20-/m1/s1
InChIKeyZRZALJZEWRUTDB-HXUWFJFHSA-N
MW596.68 g/mol
LogP4.96
Rot. Bonds10

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

(3R)-4-[[4-[5-(fluoromethoxy)-2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid (PubChem CID 53303424) has the molecular formula C30H33FN4O6S and a molecular weight of 596.68 g/mol. Its IUPAC name is (3R)-4-[[4-[5-(fluoromethoxy)-2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name(3R)-4-[[4-[5-(fluoromethoxy)-2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid
PubChem CID53303424
Molecular FormulaC30H33FN4O6S
Molecular Weight596.68 g/mol
Exact Mass596.21
IUPAC Name(3R)-4-[[4-[5-(fluoromethoxy)-2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid
SMILESCN(C(=O)[C@@H](CC(=O)O)CC1CCOCC1)c1nc(-c2cc(OCF)ccc2-c2cnc3c(c2)CCC(=O)N3C)cs1
InChIInChI=1S/C30H33FN4O6S/c1-34-26(36)6-3-19-12-21(15-32-28(19)34)23-5-4-22(41-17-31)14-24(23)25-16-42-30(33-25)35(2)29(39)20(13-27(37)38)11-18-7-9-40-10-8-18/h4-5,12,14-16,18,20H,3,6-11,13,17H2,1-2H3,(H,37,38)/t20-/m1/s1
InChIKeyZRZALJZEWRUTDB-HXUWFJFHSA-N
XLogP4.96
TPSA122.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.68
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-[[4-[5-(fluoromethoxy)-2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid?
The IUPAC name of (3R)-4-[[4-[5-(fluoromethoxy)-2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid (CID 53303424) is (3R)-4-[[4-[5-(fluoromethoxy)-2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid.
What is the SMILES notation for (3R)-4-[[4-[5-(fluoromethoxy)-2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid?
The canonical SMILES for (3R)-4-[[4-[5-(fluoromethoxy)-2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid is CN(C(=O)[C@@H](CC(=O)O)CC1CCOCC1)c1nc(-c2cc(OCF)ccc2-c2cnc3c(c2)CCC(=O)N3C)cs1.
What is the InChIKey of (3R)-4-[[4-[5-(fluoromethoxy)-2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid?
The InChIKey is ZRZALJZEWRUTDB-HXUWFJFHSA-N. The full InChI is InChI=1S/C30H33FN4O6S/c1-34-26(36)6-3-19-12-21(15-32-28(19)34)23-5-4-22(41-17-31)14-24(23)25-16-42-30(33-25)35(2)29(39)20(13-27(37)38)11-18-7-9-40-10-8-18/h4-5,12,14-16,18,20H,3,6-11,13,17H2,1-2H3,(H,37,38)/t20-/m1/s1.
What are the key properties of (3R)-4-[[4-[5-(fluoromethoxy)-2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid?
(3R)-4-[[4-[5-(fluoromethoxy)-2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid has a molecular weight of 596.68 g/mol, XLogP of 4.96, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[[4-[5-(fluoromethoxy)-2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid is sourced from PubChem (CID 53303424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).