2-[[1-(3,3-dimethylbutyl)-4-[2-[[1-(3,3-dimethylbutyl)-6-fluoro-4-hydroxy-2-oxo-1,8-naphthyridine-3-carbonyl]amino]acetyl]oxy-2-oxo-7-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]amino]acetic acid

C35H38F4N6O9 — CID 90840720

IUPAC2-[[1-(3,3-dimethylbutyl)-4-[2-[[1-(3,3-dimethylbutyl)-6-fluoro-4-hydroxy-2-oxo-1,8-naphthyridine-3-carbonyl]amino]acetyl]oxy-2-oxo-7-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]amino]acetic acid
SMILESCC(C)(C)CCn1c(=O)c(C(=O)NCC(=O)Oc2c(C(=O)NCC(=O)O)c(=O)n(CCC(C)(C)C)c3nc(C(F)(F)F)ccc23)c(O)c2cc(F)cnc21
InChIInChI=1S/C35H38F4N6O9/c1-33(2,3)9-11-44-27-19(13-17(36)14-40-27)25(49)23(31(44)52)29(50)42-16-22(48)54-26-18-7-8-20(35(37,38)39)43-28(18)45(12-10-34(4,5)6)32(53)24(26)30(51)41-15-21(46)47/h7-8,13-14,49H,9-12,15-16H2,1-6H3,(H,41,51)(H,42,50)(H,46,47)
InChIKeyRWUBLCIIRWRLPH-UHFFFAOYSA-N
MW762.71 g/mol
LogP3.99
Rot. Bonds11

About 2-[[1-(3,3-dimethylbutyl)-4-[2-[[1-(3,3-dimethylbutyl)-6-fluoro-4-hydroxy-2-oxo-1,8-naphthyridine-3-carbonyl]amino]acetyl]oxy-2-oxo-7-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]amino]acetic acid

2-[[1-(3,3-dimethylbutyl)-4-[2-[[1-(3,3-dimethylbutyl)-6-fluoro-4-hydroxy-2-oxo-1,8-naphthyridine-3-carbonyl]amino]acetyl]oxy-2-oxo-7-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]amino]acetic acid (PubChem CID 90840720) has the molecular formula C35H38F4N6O9 and a molecular weight of 762.71 g/mol. Its IUPAC name is 2-[[1-(3,3-dimethylbutyl)-4-[2-[[1-(3,3-dimethylbutyl)-6-fluoro-4-hydroxy-2-oxo-1,8-naphthyridine-3-carbonyl]amino]acetyl]oxy-2-oxo-7-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[1-(3,3-dimethylbutyl)-4-[2-[[1-(3,3-dimethylbutyl)-6-fluoro-4-hydroxy-2-oxo-1,8-naphthyridine-3-carbonyl]amino]acetyl]oxy-2-oxo-7-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]amino]acetic acid
PubChem CID90840720
Molecular FormulaC35H38F4N6O9
Molecular Weight762.71 g/mol
Exact Mass762.26
IUPAC Name2-[[1-(3,3-dimethylbutyl)-4-[2-[[1-(3,3-dimethylbutyl)-6-fluoro-4-hydroxy-2-oxo-1,8-naphthyridine-3-carbonyl]amino]acetyl]oxy-2-oxo-7-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]amino]acetic acid
SMILESCC(C)(C)CCn1c(=O)c(C(=O)NCC(=O)Oc2c(C(=O)NCC(=O)O)c(=O)n(CCC(C)(C)C)c3nc(C(F)(F)F)ccc23)c(O)c2cc(F)cnc21
InChIInChI=1S/C35H38F4N6O9/c1-33(2,3)9-11-44-27-19(13-17(36)14-40-27)25(49)23(31(44)52)29(50)42-16-22(48)54-26-18-7-8-20(35(37,38)39)43-28(18)45(12-10-34(4,5)6)32(53)24(26)30(51)41-15-21(46)47/h7-8,13-14,49H,9-12,15-16H2,1-6H3,(H,41,51)(H,42,50)(H,46,47)
InChIKeyRWUBLCIIRWRLPH-UHFFFAOYSA-N
XLogP3.99
TPSA211.81 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.71
LogP ≤ 53.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 2-[[1-(3,3-dimethylbutyl)-4-[2-[[1-(3,3-dimethylbutyl)-6-fluoro-4-hydroxy-2-oxo-1,8-naphthyridine-3-carbonyl]amino]acetyl]oxy-2-oxo-7-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]amino]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3,3-dimethylbutyl)-4-[2-[[1-(3,3-dimethylbutyl)-6-fluoro-4-hydroxy-2-oxo-1,8-naphthyridine-3-carbonyl]amino]acetyl]oxy-2-oxo-7-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[1-(3,3-dimethylbutyl)-4-[2-[[1-(3,3-dimethylbutyl)-6-fluoro-4-hydroxy-2-oxo-1,8-naphthyridine-3-carbonyl]amino]acetyl]oxy-2-oxo-7-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]amino]acetic acid (CID 90840720) is 2-[[1-(3,3-dimethylbutyl)-4-[2-[[1-(3,3-dimethylbutyl)-6-fluoro-4-hydroxy-2-oxo-1,8-naphthyridine-3-carbonyl]amino]acetyl]oxy-2-oxo-7-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[1-(3,3-dimethylbutyl)-4-[2-[[1-(3,3-dimethylbutyl)-6-fluoro-4-hydroxy-2-oxo-1,8-naphthyridine-3-carbonyl]amino]acetyl]oxy-2-oxo-7-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[1-(3,3-dimethylbutyl)-4-[2-[[1-(3,3-dimethylbutyl)-6-fluoro-4-hydroxy-2-oxo-1,8-naphthyridine-3-carbonyl]amino]acetyl]oxy-2-oxo-7-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]amino]acetic acid is CC(C)(C)CCn1c(=O)c(C(=O)NCC(=O)Oc2c(C(=O)NCC(=O)O)c(=O)n(CCC(C)(C)C)c3nc(C(F)(F)F)ccc23)c(O)c2cc(F)cnc21.
What is the InChIKey of 2-[[1-(3,3-dimethylbutyl)-4-[2-[[1-(3,3-dimethylbutyl)-6-fluoro-4-hydroxy-2-oxo-1,8-naphthyridine-3-carbonyl]amino]acetyl]oxy-2-oxo-7-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]amino]acetic acid?
The InChIKey is RWUBLCIIRWRLPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38F4N6O9/c1-33(2,3)9-11-44-27-19(13-17(36)14-40-27)25(49)23(31(44)52)29(50)42-16-22(48)54-26-18-7-8-20(35(37,38)39)43-28(18)45(12-10-34(4,5)6)32(53)24(26)30(51)41-15-21(46)47/h7-8,13-14,49H,9-12,15-16H2,1-6H3,(H,41,51)(H,42,50)(H,46,47).
What are the key properties of 2-[[1-(3,3-dimethylbutyl)-4-[2-[[1-(3,3-dimethylbutyl)-6-fluoro-4-hydroxy-2-oxo-1,8-naphthyridine-3-carbonyl]amino]acetyl]oxy-2-oxo-7-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]amino]acetic acid?
2-[[1-(3,3-dimethylbutyl)-4-[2-[[1-(3,3-dimethylbutyl)-6-fluoro-4-hydroxy-2-oxo-1,8-naphthyridine-3-carbonyl]amino]acetyl]oxy-2-oxo-7-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]amino]acetic acid has a molecular weight of 762.71 g/mol, XLogP of 3.99, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3,3-dimethylbutyl)-4-[2-[[1-(3,3-dimethylbutyl)-6-fluoro-4-hydroxy-2-oxo-1,8-naphthyridine-3-carbonyl]amino]acetyl]oxy-2-oxo-7-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 90840720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).