sodium (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[1-[2-(3,4-dihydroxybenzoyl)hydrazinyl]-2-methyl-1-oxopropan-2-yl]oxyiminoacetyl]amino]-3-[[5-(hydroxymethyl)-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C31H30N11NaO10S3 — CID 88521329

IUPACsodium (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[1-[2-(3,4-dihydroxybenzoyl)hydrazinyl]-2-methyl-1-oxopropan-2-yl]oxyiminoacetyl]amino]-3-[[5-(hydroxymethyl)-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCc1nc2nc(CO)cc(SCC3=C(C(=O)[O-])N4C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)NNC(=O)c5ccc(O)c(O)c5)c5csc(N)n5)[C@@H]4SC3)n2n1.[Na+]
InChIInChI=1S/C31H31N11O10S3.Na/c1-12-33-30-34-15(8-43)7-19(42(30)39-12)53-9-14-10-54-26-21(25(48)41(26)22(14)27(49)50)36-24(47)20(16-11-55-29(32)35-16)40-52-31(2,3)28(51)38-37-23(46)13-4-5-17(44)18(45)6-13;/h4-7,11,21,26,43-45H,8-10H2,1-3H3,(H2,32,35)(H,36,47)(H,37,46)(H,38,51)(H,49,50);/q;+1/p-1/t21?,26-;/m0./s1
InChIKeyBUSVKQOIUXCXNU-CMNLWRAASA-M
MW835.84 g/mol
LogP-4.46
Rot. Bonds12

About sodium (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[1-[2-(3,4-dihydroxybenzoyl)hydrazinyl]-2-methyl-1-oxopropan-2-yl]oxyiminoacetyl]amino]-3-[[5-(hydroxymethyl)-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

sodium (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[1-[2-(3,4-dihydroxybenzoyl)hydrazinyl]-2-methyl-1-oxopropan-2-yl]oxyiminoacetyl]amino]-3-[[5-(hydroxymethyl)-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 88521329) has the molecular formula C31H30N11NaO10S3 and a molecular weight of 835.84 g/mol. Its IUPAC name is sodium (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[1-[2-(3,4-dihydroxybenzoyl)hydrazinyl]-2-methyl-1-oxopropan-2-yl]oxyiminoacetyl]amino]-3-[[5-(hydroxymethyl)-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namesodium (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[1-[2-(3,4-dihydroxybenzoyl)hydrazinyl]-2-methyl-1-oxopropan-2-yl]oxyiminoacetyl]amino]-3-[[5-(hydroxymethyl)-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID88521329
Molecular FormulaC31H30N11NaO10S3
Molecular Weight835.84 g/mol
Exact Mass835.12
IUPAC Namesodium (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[1-[2-(3,4-dihydroxybenzoyl)hydrazinyl]-2-methyl-1-oxopropan-2-yl]oxyiminoacetyl]amino]-3-[[5-(hydroxymethyl)-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCc1nc2nc(CO)cc(SCC3=C(C(=O)[O-])N4C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)NNC(=O)c5ccc(O)c(O)c5)c5csc(N)n5)[C@@H]4SC3)n2n1.[Na+]
InChIInChI=1S/C31H31N11O10S3.Na/c1-12-33-30-34-15(8-43)7-19(42(30)39-12)53-9-14-10-54-26-21(25(48)41(26)22(14)27(49)50)36-24(47)20(16-11-55-29(32)35-16)40-52-31(2,3)28(51)38-37-23(46)13-4-5-17(44)18(45)6-13;/h4-7,11,21,26,43-45H,8-10H2,1-3H3,(H2,32,35)(H,36,47)(H,37,46)(H,38,51)(H,49,50);/q;+1/p-1/t21?,26-;/m0./s1
InChIKeyBUSVKQOIUXCXNU-CMNLWRAASA-M
XLogP-4.46
TPSA312.01 Ų
H-Bond Donors7
H-Bond Acceptors20
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500835.84
LogP ≤ 5-4.46
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze sodium (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[1-[2-(3,4-dihydroxybenzoyl)hydrazinyl]-2-methyl-1-oxopropan-2-yl]oxyiminoacetyl]amino]-3-[[5-(hydroxymethyl)-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[1-[2-(3,4-dihydroxybenzoyl)hydrazinyl]-2-methyl-1-oxopropan-2-yl]oxyiminoacetyl]amino]-3-[[2-(hydroxymethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
CID 88521315
(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[1-[2-(3,4-dihydroxybenzoyl)hydrazinyl]-2-methyl-1-oxopropan-2-yl]oxyiminoacetyl]amino]-3-[[2-(hydroxycarbamoyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 173341277
(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 15036130
(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[1-[2-(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)hydrazinyl]-2-methyl-1-oxopropan-2-yl]oxyiminoacetyl]amino]-3-[(2-carbamoyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88528381
(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[1-[2-(3,4-dihydroxybenzoyl)hydrazinyl]-2-methyl-1-oxopropan-2-yl]oxyiminoacetyl]amino]-3-[[2-[[(3,4-dihydroxyphenyl)sulfonylamino]methyl]-5-methyl-1H-triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 173341400
azanium (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-[2-[(3,4-dihydroxybenzoyl)carbamoyl]hydrazinyl]-2-oxoethoxy]iminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 131715872
(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[1-carboxy-1-(3,4-dihydroxyphenyl)ethoxy]iminoacetyl]amino]-3-[(2-carboxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57145134
(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(1-hydrazinyl-2-methyl-1-oxopropan-2-yl)oxyiminoacetyl]amino]-3-[[2-(methoxymethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57036567
trisodium;(6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxylatopropan-2-yloxyimino)acetyl]amino]-3-[[5-(carboxylatomethyl)-4-methyl-1,3-thiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 25052466
(6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(2,7-diamino-1-methyl-[1,2,4]triazolo[1,5-c]pyrimidin-1-ium-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 139644563
7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(4,6-diamino-1-methyl-1,3,5-triazin-1-ium-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 19095448
(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[4-carboxy-5-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 139682338

Frequently Asked Questions

What is the IUPAC name of sodium (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[1-[2-(3,4-dihydroxybenzoyl)hydrazinyl]-2-methyl-1-oxopropan-2-yl]oxyiminoacetyl]amino]-3-[[5-(hydroxymethyl)-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of sodium (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[1-[2-(3,4-dihydroxybenzoyl)hydrazinyl]-2-methyl-1-oxopropan-2-yl]oxyiminoacetyl]amino]-3-[[5-(hydroxymethyl)-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 88521329) is sodium (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[1-[2-(3,4-dihydroxybenzoyl)hydrazinyl]-2-methyl-1-oxopropan-2-yl]oxyiminoacetyl]amino]-3-[[5-(hydroxymethyl)-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for sodium (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[1-[2-(3,4-dihydroxybenzoyl)hydrazinyl]-2-methyl-1-oxopropan-2-yl]oxyiminoacetyl]amino]-3-[[5-(hydroxymethyl)-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for sodium (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[1-[2-(3,4-dihydroxybenzoyl)hydrazinyl]-2-methyl-1-oxopropan-2-yl]oxyiminoacetyl]amino]-3-[[5-(hydroxymethyl)-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is Cc1nc2nc(CO)cc(SCC3=C(C(=O)[O-])N4C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)NNC(=O)c5ccc(O)c(O)c5)c5csc(N)n5)[C@@H]4SC3)n2n1.[Na+].
What is the InChIKey of sodium (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[1-[2-(3,4-dihydroxybenzoyl)hydrazinyl]-2-methyl-1-oxopropan-2-yl]oxyiminoacetyl]amino]-3-[[5-(hydroxymethyl)-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is BUSVKQOIUXCXNU-CMNLWRAASA-M. The full InChI is InChI=1S/C31H31N11O10S3.Na/c1-12-33-30-34-15(8-43)7-19(42(30)39-12)53-9-14-10-54-26-21(25(48)41(26)22(14)27(49)50)36-24(47)20(16-11-55-29(32)35-16)40-52-31(2,3)28(51)38-37-23(46)13-4-5-17(44)18(45)6-13;/h4-7,11,21,26,43-45H,8-10H2,1-3H3,(H2,32,35)(H,36,47)(H,37,46)(H,38,51)(H,49,50);/q;+1/p-1/t21?,26-;/m0./s1.
What are the key properties of sodium (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[1-[2-(3,4-dihydroxybenzoyl)hydrazinyl]-2-methyl-1-oxopropan-2-yl]oxyiminoacetyl]amino]-3-[[5-(hydroxymethyl)-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
sodium (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[1-[2-(3,4-dihydroxybenzoyl)hydrazinyl]-2-methyl-1-oxopropan-2-yl]oxyiminoacetyl]amino]-3-[[5-(hydroxymethyl)-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 835.84 g/mol, XLogP of -4.46, 12 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[1-[2-(3,4-dihydroxybenzoyl)hydrazinyl]-2-methyl-1-oxopropan-2-yl]oxyiminoacetyl]amino]-3-[[5-(hydroxymethyl)-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 88521329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).