4-[[4-[5-chloro-2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-1,3-thiazol-2-yl]-cyclopropylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid

C31H33ClN4O4S — CID 67392896

IUPAC4-[[4-[5-chloro-2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-1,3-thiazol-2-yl]-cyclopropylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid
SMILESCN1C(=O)CCc2cc(-c3ccc(Cl)cc3-c3csc(N(C(=O)C(CC(=O)O)CC4CCCC4)C4CC4)n3)cnc21
InChIInChI=1S/C31H33ClN4O4S/c1-35-27(37)11-6-19-13-21(16-33-29(19)35)24-10-7-22(32)15-25(24)26-17-41-31(34-26)36(23-8-9-23)30(40)20(14-28(38)39)12-18-4-2-3-5-18/h7,10,13,15-18,20,23H,2-6,8-9,11-12,14H2,1H3,(H,38,39)
InChIKeyXUUJUERFCKUNKB-UHFFFAOYSA-N
MW593.15 g/mol
LogP6.60
Rot. Bonds9

About 4-[[4-[5-chloro-2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-1,3-thiazol-2-yl]-cyclopropylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid

4-[[4-[5-chloro-2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-1,3-thiazol-2-yl]-cyclopropylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid (PubChem CID 67392896) has the molecular formula C31H33ClN4O4S and a molecular weight of 593.15 g/mol. Its IUPAC name is 4-[[4-[5-chloro-2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-1,3-thiazol-2-yl]-cyclopropylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[4-[5-chloro-2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-1,3-thiazol-2-yl]-cyclopropylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid
PubChem CID67392896
Molecular FormulaC31H33ClN4O4S
Molecular Weight593.15 g/mol
Exact Mass592.19
IUPAC Name4-[[4-[5-chloro-2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-1,3-thiazol-2-yl]-cyclopropylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid
SMILESCN1C(=O)CCc2cc(-c3ccc(Cl)cc3-c3csc(N(C(=O)C(CC(=O)O)CC4CCCC4)C4CC4)n3)cnc21
InChIInChI=1S/C31H33ClN4O4S/c1-35-27(37)11-6-19-13-21(16-33-29(19)35)24-10-7-22(32)15-25(24)26-17-41-31(34-26)36(23-8-9-23)30(40)20(14-28(38)39)12-18-4-2-3-5-18/h7,10,13,15-18,20,23H,2-6,8-9,11-12,14H2,1H3,(H,38,39)
InChIKeyXUUJUERFCKUNKB-UHFFFAOYSA-N
XLogP6.60
TPSA103.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.15
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[[4-[5-chloro-2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-1,3-thiazol-2-yl]-cyclopropylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[5-chloro-2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-1,3-thiazol-2-yl]-cyclopropylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid?
The IUPAC name of 4-[[4-[5-chloro-2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-1,3-thiazol-2-yl]-cyclopropylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid (CID 67392896) is 4-[[4-[5-chloro-2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-1,3-thiazol-2-yl]-cyclopropylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid.
What is the SMILES notation for 4-[[4-[5-chloro-2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-1,3-thiazol-2-yl]-cyclopropylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid?
The canonical SMILES for 4-[[4-[5-chloro-2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-1,3-thiazol-2-yl]-cyclopropylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid is CN1C(=O)CCc2cc(-c3ccc(Cl)cc3-c3csc(N(C(=O)C(CC(=O)O)CC4CCCC4)C4CC4)n3)cnc21.
What is the InChIKey of 4-[[4-[5-chloro-2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-1,3-thiazol-2-yl]-cyclopropylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid?
The InChIKey is XUUJUERFCKUNKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClN4O4S/c1-35-27(37)11-6-19-13-21(16-33-29(19)35)24-10-7-22(32)15-25(24)26-17-41-31(34-26)36(23-8-9-23)30(40)20(14-28(38)39)12-18-4-2-3-5-18/h7,10,13,15-18,20,23H,2-6,8-9,11-12,14H2,1H3,(H,38,39).
What are the key properties of 4-[[4-[5-chloro-2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-1,3-thiazol-2-yl]-cyclopropylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid?
4-[[4-[5-chloro-2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-1,3-thiazol-2-yl]-cyclopropylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid has a molecular weight of 593.15 g/mol, XLogP of 6.60, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[5-chloro-2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-1,3-thiazol-2-yl]-cyclopropylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid is sourced from PubChem (CID 67392896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).