4-oxo-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidin-1-yl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]butanoic acid

C26H34N4O5S — CID 139450757

IUPAC4-oxo-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidin-1-yl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]butanoic acid
SMILESCc1cc(C)c(S(=O)(=O)NC(CC(=O)N2CC(CCc3ccc4c(n3)NCCC4)C2)C(=O)O)c(C)c1
InChIInChI=1S/C26H34N4O5S/c1-16-11-17(2)24(18(3)12-16)36(34,35)29-22(26(32)33)13-23(31)30-14-19(15-30)6-8-21-9-7-20-5-4-10-27-25(20)28-21/h7,9,11-12,19,22,29H,4-6,8,10,13-15H2,1-3H3,(H,27,28)(H,32,33)
InChIKeyPWUBHPZWCZQRKV-UHFFFAOYSA-N
MW514.65 g/mol
LogP2.58
Rot. Bonds9

About 4-oxo-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidin-1-yl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]butanoic acid

4-oxo-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidin-1-yl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]butanoic acid (PubChem CID 139450757) has the molecular formula C26H34N4O5S and a molecular weight of 514.65 g/mol. Its IUPAC name is 4-oxo-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidin-1-yl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]butanoic acid.

Molecular Properties

Compound Name4-oxo-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidin-1-yl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]butanoic acid
PubChem CID139450757
Molecular FormulaC26H34N4O5S
Molecular Weight514.65 g/mol
Exact Mass514.22
IUPAC Name4-oxo-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidin-1-yl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]butanoic acid
SMILESCc1cc(C)c(S(=O)(=O)NC(CC(=O)N2CC(CCc3ccc4c(n3)NCCC4)C2)C(=O)O)c(C)c1
InChIInChI=1S/C26H34N4O5S/c1-16-11-17(2)24(18(3)12-16)36(34,35)29-22(26(32)33)13-23(31)30-14-19(15-30)6-8-21-9-7-20-5-4-10-27-25(20)28-21/h7,9,11-12,19,22,29H,4-6,8,10,13-15H2,1-3H3,(H,27,28)(H,32,33)
InChIKeyPWUBHPZWCZQRKV-UHFFFAOYSA-N
XLogP2.58
TPSA128.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.65
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-oxo-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidin-1-yl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]butanoic acid with MolForge

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Related Compounds

(2S)-4-oxo-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]azetidin-1-yl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]butanoic acid;sulfane
CID 158488836
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidin-1-yl]butanoic acid
CID 134500433
(2R)-3-[[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazole-4-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 139422195
(3S)-3-(2-methylpyrimidin-5-yl)-3-[[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidine-1-carbonyl]amino]propanoic acid
CID 134500878
4-hydroxy-2-[[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]amino]butanoic acid
CID 166706878
(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidine-1-carboxylic acid
CID 135156560
(2S)-2-(3-methylbutanoylamino)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
CID 153153214
2-[[2,6-dimethyl-4-[4-[2-(methylamino)ethylamino]-4-oxobutoxy]phenyl]sulfonylamino]-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid
CID 170138233
2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoylamino]-N-[2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]spiro[3.3]heptane-6-carboxamide
CID 174224027
(3S)-3-(6-methoxy-3-pyridinyl)-3-[[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidine-1-carbonyl]amino]propanoic acid
CID 134500412
(2S)-2-(cyclohexylmethylsulfonylamino)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 18346108
(2S)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxy-2-[(4,4,4-trifluoro-3,3-dimethylbutanoyl)amino]butanoic acid
CID 146462626

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidin-1-yl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]butanoic acid?
The IUPAC name of 4-oxo-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidin-1-yl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]butanoic acid (CID 139450757) is 4-oxo-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidin-1-yl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]butanoic acid.
What is the SMILES notation for 4-oxo-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidin-1-yl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]butanoic acid?
The canonical SMILES for 4-oxo-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidin-1-yl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]butanoic acid is Cc1cc(C)c(S(=O)(=O)NC(CC(=O)N2CC(CCc3ccc4c(n3)NCCC4)C2)C(=O)O)c(C)c1.
What is the InChIKey of 4-oxo-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidin-1-yl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]butanoic acid?
The InChIKey is PWUBHPZWCZQRKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O5S/c1-16-11-17(2)24(18(3)12-16)36(34,35)29-22(26(32)33)13-23(31)30-14-19(15-30)6-8-21-9-7-20-5-4-10-27-25(20)28-21/h7,9,11-12,19,22,29H,4-6,8,10,13-15H2,1-3H3,(H,27,28)(H,32,33).
What are the key properties of 4-oxo-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidin-1-yl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]butanoic acid?
4-oxo-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidin-1-yl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]butanoic acid has a molecular weight of 514.65 g/mol, XLogP of 2.58, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidin-1-yl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]butanoic acid is sourced from PubChem (CID 139450757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).