(6R,7S)-7-[[2-carboxy-2-(3,4-dihydroxyphenyl)acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C20H20N6O9S2 — CID 70582767

IUPAC(6R,7S)-7-[[2-carboxy-2-(3,4-dihydroxyphenyl)acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCO[C@@]1(NC(=O)C(C(=O)O)c2ccc(O)c(O)c2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21
InChIInChI=1S/C20H20N6O9S2/c1-25-19(22-23-24-25)37-7-9-6-36-18-20(35-2,17(34)26(18)13(9)16(32)33)21-14(29)12(15(30)31)8-3-4-10(27)11(28)5-8/h3-5,12,18,27-28H,6-7H2,1-2H3,(H,21,29)(H,30,31)(H,32,33)/t12?,18-,20+/m1/s1
InChIKeyMEZXHOQGFQTAOB-CAVRMKNVSA-N
MW552.55 g/mol
LogP-0.71
Rot. Bonds9

About (6R,7S)-7-[[2-carboxy-2-(3,4-dihydroxyphenyl)acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7S)-7-[[2-carboxy-2-(3,4-dihydroxyphenyl)acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70582767) has the molecular formula C20H20N6O9S2 and a molecular weight of 552.55 g/mol. Its IUPAC name is (6R,7S)-7-[[2-carboxy-2-(3,4-dihydroxyphenyl)acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R,7S)-7-[[2-carboxy-2-(3,4-dihydroxyphenyl)acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID70582767
Molecular FormulaC20H20N6O9S2
Molecular Weight552.55 g/mol
Exact Mass552.07
IUPAC Name(6R,7S)-7-[[2-carboxy-2-(3,4-dihydroxyphenyl)acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCO[C@@]1(NC(=O)C(C(=O)O)c2ccc(O)c(O)c2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21
InChIInChI=1S/C20H20N6O9S2/c1-25-19(22-23-24-25)37-7-9-6-36-18-20(35-2,17(34)26(18)13(9)16(32)33)21-14(29)12(15(30)31)8-3-4-10(27)11(28)5-8/h3-5,12,18,27-28H,6-7H2,1-2H3,(H,21,29)(H,30,31)(H,32,33)/t12?,18-,20+/m1/s1
InChIKeyMEZXHOQGFQTAOB-CAVRMKNVSA-N
XLogP-0.71
TPSA217.30 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.55
LogP ≤ 5-0.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (6R,7S)-7-[[2-carboxy-2-(3,4-dihydroxyphenyl)acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-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

(6S,7S)-7-[[2-carboxy-2-(4-hydroxyphenyl)acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22811105
(6R,7S)-7-[(2-bromoacetyl)amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 13017845
7-[[2-(methanethioylamino)-2-phenylacetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 21494178
(6S,7S)-7-[(4-bromo-3-oxobutanoyl)amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 56975691
(6S,7S)-7-[(2-ethylsulfanylacetyl)amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70540066
(6R,7S)-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[(2-phenyl-2-sulfinylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88778459
(6S,7R)-7-[[2-[(2S)-2-amino-2-carboxyethyl]sulfanylacetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 42066900
(6R,7S)-7-[[2-[(2R)-2-amino-2-carboxyethyl]sulfanylacetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 12877539
disodium;(6R,7R)-7-[[2-carboxy-2-(4-hydroxyphenyl)acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 123132519
CID 131856875
CID 131856875
disodium;(6R,7R)-7-[[(2R)-2-carboxy-2-(4-hydroxyphenyl)acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 126961459
disodium;(6R,7R)-7-[[2-carboxy-2-(4-hydroxyphenyl)acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride
CID 173013044

Frequently Asked Questions

What is the IUPAC name of (6R,7S)-7-[[2-carboxy-2-(3,4-dihydroxyphenyl)acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R,7S)-7-[[2-carboxy-2-(3,4-dihydroxyphenyl)acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70582767) is (6R,7S)-7-[[2-carboxy-2-(3,4-dihydroxyphenyl)acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R,7S)-7-[[2-carboxy-2-(3,4-dihydroxyphenyl)acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R,7S)-7-[[2-carboxy-2-(3,4-dihydroxyphenyl)acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CO[C@@]1(NC(=O)C(C(=O)O)c2ccc(O)c(O)c2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21.
What is the InChIKey of (6R,7S)-7-[[2-carboxy-2-(3,4-dihydroxyphenyl)acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is MEZXHOQGFQTAOB-CAVRMKNVSA-N. The full InChI is InChI=1S/C20H20N6O9S2/c1-25-19(22-23-24-25)37-7-9-6-36-18-20(35-2,17(34)26(18)13(9)16(32)33)21-14(29)12(15(30)31)8-3-4-10(27)11(28)5-8/h3-5,12,18,27-28H,6-7H2,1-2H3,(H,21,29)(H,30,31)(H,32,33)/t12?,18-,20+/m1/s1.
What are the key properties of (6R,7S)-7-[[2-carboxy-2-(3,4-dihydroxyphenyl)acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R,7S)-7-[[2-carboxy-2-(3,4-dihydroxyphenyl)acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 552.55 g/mol, XLogP of -0.71, 9 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7S)-7-[[2-carboxy-2-(3,4-dihydroxyphenyl)acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70582767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).