(6S)-7-[[2-(3-hydroxyphenyl)-2-[(4-oxo-1H-1,5-naphthyridine-3-carbonyl)amino]acetyl]amino]-8-oxo-3-(2H-triazole-4-carbothioyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C27H20N8O7S2 — CID 54438120

IUPAC(6S)-7-[[2-(3-hydroxyphenyl)-2-[(4-oxo-1H-1,5-naphthyridine-3-carbonyl)amino]acetyl]amino]-8-oxo-3-(2H-triazole-4-carbothioyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESO=C(O)C1=C(C(=S)c2cn[nH]n2)CS[C@H]2C(NC(=O)C(NC(=O)c3c[nH]c4cccnc4c3=O)c3cccc(O)c3)C(=O)N12
InChIInChI=1S/C27H20N8O7S2/c36-12-4-1-3-11(7-12)17(31-23(38)13-8-29-15-5-2-6-28-18(15)21(13)37)24(39)32-19-25(40)35-20(27(41)42)14(10-44-26(19)35)22(43)16-9-30-34-33-16/h1-9,17,19,26,36H,10H2,(H,29,37)(H,31,38)(H,32,39)(H,41,42)(H,30,33,34)/t17?,19?,26-/m0/s1
InChIKeyWMDUWKLYPBYHNT-QVTSAQFISA-N
MW632.64 g/mol
LogP0.37
Rot. Bonds8

About (6S)-7-[[2-(3-hydroxyphenyl)-2-[(4-oxo-1H-1,5-naphthyridine-3-carbonyl)amino]acetyl]amino]-8-oxo-3-(2H-triazole-4-carbothioyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-7-[[2-(3-hydroxyphenyl)-2-[(4-oxo-1H-1,5-naphthyridine-3-carbonyl)amino]acetyl]amino]-8-oxo-3-(2H-triazole-4-carbothioyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54438120) has the molecular formula C27H20N8O7S2 and a molecular weight of 632.64 g/mol. Its IUPAC name is (6S)-7-[[2-(3-hydroxyphenyl)-2-[(4-oxo-1H-1,5-naphthyridine-3-carbonyl)amino]acetyl]amino]-8-oxo-3-(2H-triazole-4-carbothioyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6S)-7-[[2-(3-hydroxyphenyl)-2-[(4-oxo-1H-1,5-naphthyridine-3-carbonyl)amino]acetyl]amino]-8-oxo-3-(2H-triazole-4-carbothioyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID54438120
Molecular FormulaC27H20N8O7S2
Molecular Weight632.64 g/mol
Exact Mass632.09
IUPAC Name(6S)-7-[[2-(3-hydroxyphenyl)-2-[(4-oxo-1H-1,5-naphthyridine-3-carbonyl)amino]acetyl]amino]-8-oxo-3-(2H-triazole-4-carbothioyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESO=C(O)C1=C(C(=S)c2cn[nH]n2)CS[C@H]2C(NC(=O)C(NC(=O)c3c[nH]c4cccnc4c3=O)c3cccc(O)c3)C(=O)N12
InChIInChI=1S/C27H20N8O7S2/c36-12-4-1-3-11(7-12)17(31-23(38)13-8-29-15-5-2-6-28-18(15)21(13)37)24(39)32-19-25(40)35-20(27(41)42)14(10-44-26(19)35)22(43)16-9-30-34-33-16/h1-9,17,19,26,36H,10H2,(H,29,37)(H,31,38)(H,32,39)(H,41,42)(H,30,33,34)/t17?,19?,26-/m0/s1
InChIKeyWMDUWKLYPBYHNT-QVTSAQFISA-N
XLogP0.37
TPSA223.36 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500632.64
LogP ≤ 50.37
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (6S)-7-[[2-(3-hydroxyphenyl)-2-[(4-oxo-1H-1,5-naphthyridine-3-carbonyl)amino]acetyl]amino]-8-oxo-3-(2H-triazole-4-carbothioyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6R,7R)-3-(acetyloxymethyl)-7-[[2-(3,4-dihydroxyphenyl)-2-[(4-oxo-1H-1,5-naphthyridine-3-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57172968
(6S)-7-[[2-(4-hydroxyphenyl)-2-[(7-oxo-4H-[1,3]thiazolo[5,4-b]pyridine-6-carbonyl)amino]acetyl]amino]-3-(1-methyltetrazole-5-carbothioyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57156156
sodium (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[[2-[(4-oxo-1H-1,5-naphthyridine-3-carbonyl)amino]-2-thiophen-3-ylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70565888
(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[(2R)-2-[(4-oxo-1H-1,5-naphthyridine-3-carbonyl)amino]-2-phenylacetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 25164111
sodium (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[(2S)-2-[(4-oxo-1H-1,5-naphthyridine-3-carbonyl)amino]-2-phenylacetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 23724841
potassium;N-[2-[[(5S)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-1-(4-hydroxyphenyl)-2-oxoethyl]-4-oxo-1H-1,5-naphthyridine-3-carboxamide;hydride
CID 173456696
(6S)-7-[[2-(3-hydroxyphenyl)-2-[[methyl(methylcarbamoyl)carbamoyl]amino]acetyl]amino]-3-(methylcarbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22800396
sodium (6S,7S)-3-(acetyloxymethyl)-7-methoxy-8-oxo-7-[[2-[(4-oxo-1H-1,5-naphthyridine-3-carbonyl)amino]-2-phenylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70585188
(6R,7R)-7-[[(2R)-2-(4-hydroxyphenyl)-2-[(6-methyl-4-oxo-1H-pyridine-3-carbonyl)amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 174933255
(6S)-3-methyl-8-oxo-7-[[2-[(2-oxoimidazolidine-1-carbothioyl)amino]-2-phenylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22798809
[(6S,7R)-2-carboxy-7-[[2-(3-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-triphenylphosphanium;hydroiodide
CID 88687075
(6S)-3-[[5-(carboxymethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-[[2-[[2-(4-formylpiperazin-1-yl)-5-oxo-8H-pyrido[2,3-d]pyrimidine-6-carbonyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57211000

Frequently Asked Questions

What is the IUPAC name of (6S)-7-[[2-(3-hydroxyphenyl)-2-[(4-oxo-1H-1,5-naphthyridine-3-carbonyl)amino]acetyl]amino]-8-oxo-3-(2H-triazole-4-carbothioyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6S)-7-[[2-(3-hydroxyphenyl)-2-[(4-oxo-1H-1,5-naphthyridine-3-carbonyl)amino]acetyl]amino]-8-oxo-3-(2H-triazole-4-carbothioyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54438120) is (6S)-7-[[2-(3-hydroxyphenyl)-2-[(4-oxo-1H-1,5-naphthyridine-3-carbonyl)amino]acetyl]amino]-8-oxo-3-(2H-triazole-4-carbothioyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6S)-7-[[2-(3-hydroxyphenyl)-2-[(4-oxo-1H-1,5-naphthyridine-3-carbonyl)amino]acetyl]amino]-8-oxo-3-(2H-triazole-4-carbothioyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6S)-7-[[2-(3-hydroxyphenyl)-2-[(4-oxo-1H-1,5-naphthyridine-3-carbonyl)amino]acetyl]amino]-8-oxo-3-(2H-triazole-4-carbothioyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=C(O)C1=C(C(=S)c2cn[nH]n2)CS[C@H]2C(NC(=O)C(NC(=O)c3c[nH]c4cccnc4c3=O)c3cccc(O)c3)C(=O)N12.
What is the InChIKey of (6S)-7-[[2-(3-hydroxyphenyl)-2-[(4-oxo-1H-1,5-naphthyridine-3-carbonyl)amino]acetyl]amino]-8-oxo-3-(2H-triazole-4-carbothioyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is WMDUWKLYPBYHNT-QVTSAQFISA-N. The full InChI is InChI=1S/C27H20N8O7S2/c36-12-4-1-3-11(7-12)17(31-23(38)13-8-29-15-5-2-6-28-18(15)21(13)37)24(39)32-19-25(40)35-20(27(41)42)14(10-44-26(19)35)22(43)16-9-30-34-33-16/h1-9,17,19,26,36H,10H2,(H,29,37)(H,31,38)(H,32,39)(H,41,42)(H,30,33,34)/t17?,19?,26-/m0/s1.
What are the key properties of (6S)-7-[[2-(3-hydroxyphenyl)-2-[(4-oxo-1H-1,5-naphthyridine-3-carbonyl)amino]acetyl]amino]-8-oxo-3-(2H-triazole-4-carbothioyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6S)-7-[[2-(3-hydroxyphenyl)-2-[(4-oxo-1H-1,5-naphthyridine-3-carbonyl)amino]acetyl]amino]-8-oxo-3-(2H-triazole-4-carbothioyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 632.64 g/mol, XLogP of 0.37, 8 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-7-[[2-(3-hydroxyphenyl)-2-[(4-oxo-1H-1,5-naphthyridine-3-carbonyl)amino]acetyl]amino]-8-oxo-3-(2H-triazole-4-carbothioyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54438120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).