4-[[5-hydroxy-2-oxo-3-phenyl-1-(2-phenylethyl)-8-(1,3-thiazol-4-yl)-1,7-naphthyridine-6-carbonyl]amino]butanoic acid

C30H26N4O5S — CID 175388733

IUPAC4-[[5-hydroxy-2-oxo-3-phenyl-1-(2-phenylethyl)-8-(1,3-thiazol-4-yl)-1,7-naphthyridine-6-carbonyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)c1nc(-c2cscn2)c2c(cc(-c3ccccc3)c(=O)n2CCc2ccccc2)c1O
InChIInChI=1S/C30H26N4O5S/c35-24(36)12-7-14-31-29(38)26-28(37)22-16-21(20-10-5-2-6-11-20)30(39)34(15-13-19-8-3-1-4-9-19)27(22)25(33-26)23-17-40-18-32-23/h1-6,8-11,16-18,37H,7,12-15H2,(H,31,38)(H,35,36)
InChIKeyABMQBWYPTUXINU-UHFFFAOYSA-N
MW554.63 g/mol
LogP4.73
Rot. Bonds10

About 4-[[5-hydroxy-2-oxo-3-phenyl-1-(2-phenylethyl)-8-(1,3-thiazol-4-yl)-1,7-naphthyridine-6-carbonyl]amino]butanoic acid

4-[[5-hydroxy-2-oxo-3-phenyl-1-(2-phenylethyl)-8-(1,3-thiazol-4-yl)-1,7-naphthyridine-6-carbonyl]amino]butanoic acid (PubChem CID 175388733) has the molecular formula C30H26N4O5S and a molecular weight of 554.63 g/mol. Its IUPAC name is 4-[[5-hydroxy-2-oxo-3-phenyl-1-(2-phenylethyl)-8-(1,3-thiazol-4-yl)-1,7-naphthyridine-6-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[5-hydroxy-2-oxo-3-phenyl-1-(2-phenylethyl)-8-(1,3-thiazol-4-yl)-1,7-naphthyridine-6-carbonyl]amino]butanoic acid
PubChem CID175388733
Molecular FormulaC30H26N4O5S
Molecular Weight554.63 g/mol
Exact Mass554.16
IUPAC Name4-[[5-hydroxy-2-oxo-3-phenyl-1-(2-phenylethyl)-8-(1,3-thiazol-4-yl)-1,7-naphthyridine-6-carbonyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)c1nc(-c2cscn2)c2c(cc(-c3ccccc3)c(=O)n2CCc2ccccc2)c1O
InChIInChI=1S/C30H26N4O5S/c35-24(36)12-7-14-31-29(38)26-28(37)22-16-21(20-10-5-2-6-11-20)30(39)34(15-13-19-8-3-1-4-9-19)27(22)25(33-26)23-17-40-18-32-23/h1-6,8-11,16-18,37H,7,12-15H2,(H,31,38)(H,35,36)
InChIKeyABMQBWYPTUXINU-UHFFFAOYSA-N
XLogP4.73
TPSA134.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.63
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[[5-hydroxy-2-oxo-3-phenyl-1-(2-phenylethyl)-8-(1,3-thiazol-4-yl)-1,7-naphthyridine-6-carbonyl]amino]butanoic acid with MolForge

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Launch Full Analysis

Related Compounds

3-[(1-benzyl-5-hydroxy-2-oxo-3-phenyl-8-pyridazin-4-yl-1,7-naphthyridine-6-carbonyl)amino]propanoic acid
CID 135981264
1-benzyl-5-hydroxy-2-oxo-3-phenyl-8-pyridin-2-yl-1,7-naphthyridine-6-carboxylic acid
CID 141445763
3-[[5-hydroxy-2-oxo-1-(2-phenylethyl)-3-(1,3-thiazol-2-yl)-1,7-naphthyridine-6-carbonyl]amino]propanoic acid
CID 174704607
methyl 8-bromo-5-hydroxy-2-oxo-1-(2-phenylethyl)-3-pyridin-3-yl-1,7-naphthyridine-6-carboxylate
CID 174704591
1-benzyl-5-hydroxy-8-methyl-N-[2-[methyl(methylsulfonyl)amino]ethyl]-2-oxo-3-phenyl-1,7-naphthyridine-6-carboxamide
CID 86714135
5-hydroxy-3-phenyl-1-(2-phenylethyl)-8-pyridin-3-yl-1,7-naphthyridin-2-one
CID 141351889
1-benzyl-N-cyclopropyl-5-hydroxy-2-oxo-3-phenyl-8-pyridin-3-yl-1,7-naphthyridine-6-carboxamide;carbonic acid
CID 122512383
3-[[4-hydroxy-8-oxo-7-(2-phenylethyl)-2,7-naphthyridine-3-carbonyl]amino]propanoic acid
CID 174704575
1-benzyl-8-cyano-5-hydroxy-N-[2-[methyl(methylsulfonyl)amino]ethyl]-2-oxo-3-phenyl-1,7-naphthyridine-6-carboxamide
CID 86714134
N-(2-phenylethyl)-2-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]acetamide
CID 17408127
1-benzyl-5-hydroxy-2-oxo-3-phenyl-N-(tetrazolidin-5-ylmethyl)-1,7-naphthyridine-6-carboxamide
CID 91758383
11-(1,3-thiazole-4-carbonylamino)undecanoic acid
CID 84556786

Frequently Asked Questions

What is the IUPAC name of 4-[[5-hydroxy-2-oxo-3-phenyl-1-(2-phenylethyl)-8-(1,3-thiazol-4-yl)-1,7-naphthyridine-6-carbonyl]amino]butanoic acid?
The IUPAC name of 4-[[5-hydroxy-2-oxo-3-phenyl-1-(2-phenylethyl)-8-(1,3-thiazol-4-yl)-1,7-naphthyridine-6-carbonyl]amino]butanoic acid (CID 175388733) is 4-[[5-hydroxy-2-oxo-3-phenyl-1-(2-phenylethyl)-8-(1,3-thiazol-4-yl)-1,7-naphthyridine-6-carbonyl]amino]butanoic acid.
What is the SMILES notation for 4-[[5-hydroxy-2-oxo-3-phenyl-1-(2-phenylethyl)-8-(1,3-thiazol-4-yl)-1,7-naphthyridine-6-carbonyl]amino]butanoic acid?
The canonical SMILES for 4-[[5-hydroxy-2-oxo-3-phenyl-1-(2-phenylethyl)-8-(1,3-thiazol-4-yl)-1,7-naphthyridine-6-carbonyl]amino]butanoic acid is O=C(O)CCCNC(=O)c1nc(-c2cscn2)c2c(cc(-c3ccccc3)c(=O)n2CCc2ccccc2)c1O.
What is the InChIKey of 4-[[5-hydroxy-2-oxo-3-phenyl-1-(2-phenylethyl)-8-(1,3-thiazol-4-yl)-1,7-naphthyridine-6-carbonyl]amino]butanoic acid?
The InChIKey is ABMQBWYPTUXINU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N4O5S/c35-24(36)12-7-14-31-29(38)26-28(37)22-16-21(20-10-5-2-6-11-20)30(39)34(15-13-19-8-3-1-4-9-19)27(22)25(33-26)23-17-40-18-32-23/h1-6,8-11,16-18,37H,7,12-15H2,(H,31,38)(H,35,36).
What are the key properties of 4-[[5-hydroxy-2-oxo-3-phenyl-1-(2-phenylethyl)-8-(1,3-thiazol-4-yl)-1,7-naphthyridine-6-carbonyl]amino]butanoic acid?
4-[[5-hydroxy-2-oxo-3-phenyl-1-(2-phenylethyl)-8-(1,3-thiazol-4-yl)-1,7-naphthyridine-6-carbonyl]amino]butanoic acid has a molecular weight of 554.63 g/mol, XLogP of 4.73, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-hydroxy-2-oxo-3-phenyl-1-(2-phenylethyl)-8-(1,3-thiazol-4-yl)-1,7-naphthyridine-6-carbonyl]amino]butanoic acid is sourced from PubChem (CID 175388733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).