(6R)-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-1H-triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C31H35N11O10S3 — CID 173375418

IUPAC(6R)-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-1H-triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
SMILESCC1=NC2=CN(CO)NN2C(SCC2(C(=O)O)CS[C@@H]3C(NC(=O)C(=NOC(C)(C)C(=O)NNC(=O)c4ccc(O)c(O)c4)c4csc(N)n4)C(=O)N3C2)=C1
InChIInChI=1S/C31H35N11O10S3/c1-14-6-20(42-19(33-14)8-40(13-43)39-42)54-11-31(28(50)51)10-41-25(48)22(26(41)55-12-31)35-24(47)21(16-9-53-29(32)34-16)38-52-30(2,3)27(49)37-36-23(46)15-4-5-17(44)18(45)7-15/h4-9,22,26,39,43-45H,10-13H2,1-3H3,(H2,32,34)(H,35,47)(H,36,46)(H,37,49)(H,50,51)/t22?,26-,31?/m1/s1
InChIKeyIFJDRMGGJCLADV-NEHMGXKBSA-N
MW817.89 g/mol
LogP-0.60
Rot. Bonds12

About (6R)-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-1H-triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R)-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-1H-triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 173375418) has the molecular formula C31H35N11O10S3 and a molecular weight of 817.89 g/mol. Its IUPAC name is (6R)-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-1H-triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

Compound Name(6R)-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-1H-triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
PubChem CID173375418
Molecular FormulaC31H35N11O10S3
Molecular Weight817.89 g/mol
Exact Mass817.17
IUPAC Name(6R)-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-1H-triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
SMILESCC1=NC2=CN(CO)NN2C(SCC2(C(=O)O)CS[C@@H]3C(NC(=O)C(=NOC(C)(C)C(=O)NNC(=O)c4ccc(O)c(O)c4)c4csc(N)n4)C(=O)N3C2)=C1
InChIInChI=1S/C31H35N11O10S3/c1-14-6-20(42-19(33-14)8-40(13-43)39-42)54-11-31(28(50)51)10-41-25(48)22(26(41)55-12-31)35-24(47)21(16-9-53-29(32)34-16)38-52-30(2,3)27(49)37-36-23(46)15-4-5-17(44)18(45)7-15/h4-9,22,26,39,43-45H,10-13H2,1-3H3,(H2,32,34)(H,35,47)(H,36,46)(H,37,49)(H,50,51)/t22?,26-,31?/m1/s1
InChIKeyIFJDRMGGJCLADV-NEHMGXKBSA-N
XLogP-0.60
TPSA296.97 Ų
H-Bond Donors9
H-Bond Acceptors19
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500817.89
LogP ≤ 5-0.60
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1019

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 (6R)-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-1H-triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid with MolForge

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Related Compounds

(6R)-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)-5,6-dimethyl-1H-triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 173375388
sodium (6R)-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-[[2,5-bis(hydroxymethyl)-1H-triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 173388470
(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[1-[2-(2,3-dihydroxybenzoyl)hydrazinyl]-2-methyl-1-oxopropan-2-yl]oxyiminoacetyl]amino]-3-[(2-carboxy-5-methyl-1H-triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 173389018
(6R)-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-1H-triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 173389381
(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
(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[1-[2-(3,4-dihydroxybenzoyl)hydrazinyl]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 173375376
(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(R)-carboxy-(3,4-dihydroxyphenyl)methoxy]iminoacetyl]amino]-3-[(4,6-diamino-5-methylpyrimidin-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 173312148
(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(S)-carboxy-(3,4-dihydroxyphenyl)methoxy]iminoacetyl]amino]-3-[(4,6-diamino-5-methylpyrimidin-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 173312247
(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[1-carboxy-1-(3,4-dihydroxyphenyl)ethoxy]iminoacetyl]amino]-3-[(2-carboxy-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 88527370
(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(S)-carboxy-(3,4-dihydroxyphenyl)methoxy]iminoacetyl]amino]-8-oxo-3-[(4,5,6-triaminopyrimidin-2-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 173312302
(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(S)-carboxy-(3,4-dihydroxyphenyl)methoxy]iminoacetyl]amino]-3-[(2,6-diaminopyrimidin-4-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 173312244
(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[carboxy-(3,4-dihydroxyphenyl)methoxy]iminoacetyl]amino]-3-[(2,6-diaminopyrimidin-4-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 173312211

Frequently Asked Questions

What is the IUPAC name of (6R)-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-1H-triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The IUPAC name of (6R)-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-1H-triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 173375418) is (6R)-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-1H-triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.
What is the SMILES notation for (6R)-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-1H-triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The canonical SMILES for (6R)-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-1H-triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is CC1=NC2=CN(CO)NN2C(SCC2(C(=O)O)CS[C@@H]3C(NC(=O)C(=NOC(C)(C)C(=O)NNC(=O)c4ccc(O)c(O)c4)c4csc(N)n4)C(=O)N3C2)=C1.
What is the InChIKey of (6R)-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-1H-triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The InChIKey is IFJDRMGGJCLADV-NEHMGXKBSA-N. The full InChI is InChI=1S/C31H35N11O10S3/c1-14-6-20(42-19(33-14)8-40(13-43)39-42)54-11-31(28(50)51)10-41-25(48)22(26(41)55-12-31)35-24(47)21(16-9-53-29(32)34-16)38-52-30(2,3)27(49)37-36-23(46)15-4-5-17(44)18(45)7-15/h4-9,22,26,39,43-45H,10-13H2,1-3H3,(H2,32,34)(H,35,47)(H,36,46)(H,37,49)(H,50,51)/t22?,26-,31?/m1/s1.
What are the key properties of (6R)-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-1H-triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
(6R)-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-1H-triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 817.89 g/mol, XLogP of -0.60, 12 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-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-1H-triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 173375418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).