(2R)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6R,7R)-2-carboxy-3-[[4-[(6,7-dihydroxy-1,4-dioxo-3H-phthalazin-2-yl)methyl]-1-azoniabicyclo[2.2.1]heptan-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxybutanedioic acid

C32H33N8O13S2+ — CID 78321861

IUPAC(2R)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6R,7R)-2-carboxy-3-[[4-[(6,7-dihydroxy-1,4-dioxo-3H-phthalazin-2-yl)methyl]-1-azoniabicyclo[2.2.1]heptan-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxybutanedioic acid
SMILESNc1nc(/C(=N/O[C@H](CC(=O)O)C(=O)O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(C[N+]45CCC(Cn6[nH]c(=O)c7cc(O)c(O)cc7c6=O)(CC4)C5)CS[C@H]23)cs1
InChIInChI=1S/C32H32N8O13S2/c33-31-34-16(10-55-31)21(37-53-19(29(49)50)7-20(43)44)25(46)35-22-27(48)39-23(30(51)52)13(9-54-28(22)39)8-40-3-1-32(12-40,2-4-40)11-38-26(47)15-6-18(42)17(41)5-14(15)24(45)36-38/h5-6,10,19,22,28H,1-4,7-9,11-12H2,(H8-,33,34,35,36,37,41,42,43,44,45,46,47,49,50,51,52)/p+1/t19-,22-,28-,32?,40?/m1/s1
InChIKeyWCDWUFMOZJCXEB-YHRQVXMESA-O
MW801.79 g/mol
LogP-1.16
Rot. Bonds13

About (2R)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6R,7R)-2-carboxy-3-[[4-[(6,7-dihydroxy-1,4-dioxo-3H-phthalazin-2-yl)methyl]-1-azoniabicyclo[2.2.1]heptan-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxybutanedioic acid

(2R)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6R,7R)-2-carboxy-3-[[4-[(6,7-dihydroxy-1,4-dioxo-3H-phthalazin-2-yl)methyl]-1-azoniabicyclo[2.2.1]heptan-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxybutanedioic acid (PubChem CID 78321861) has the molecular formula C32H33N8O13S2+ and a molecular weight of 801.79 g/mol. Its IUPAC name is (2R)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6R,7R)-2-carboxy-3-[[4-[(6,7-dihydroxy-1,4-dioxo-3H-phthalazin-2-yl)methyl]-1-azoniabicyclo[2.2.1]heptan-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxybutanedioic acid.

Molecular Properties

Compound Name(2R)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6R,7R)-2-carboxy-3-[[4-[(6,7-dihydroxy-1,4-dioxo-3H-phthalazin-2-yl)methyl]-1-azoniabicyclo[2.2.1]heptan-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxybutanedioic acid
PubChem CID78321861
Molecular FormulaC32H33N8O13S2+
Molecular Weight801.79 g/mol
Exact Mass801.16
IUPAC Name(2R)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6R,7R)-2-carboxy-3-[[4-[(6,7-dihydroxy-1,4-dioxo-3H-phthalazin-2-yl)methyl]-1-azoniabicyclo[2.2.1]heptan-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxybutanedioic acid
SMILESNc1nc(/C(=N/O[C@H](CC(=O)O)C(=O)O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(C[N+]45CCC(Cn6[nH]c(=O)c7cc(O)c(O)cc7c6=O)(CC4)C5)CS[C@H]23)cs1
InChIInChI=1S/C32H32N8O13S2/c33-31-34-16(10-55-31)21(37-53-19(29(49)50)7-20(43)44)25(46)35-22-27(48)39-23(30(51)52)13(9-54-28(22)39)8-40-3-1-32(12-40,2-4-40)11-38-26(47)15-6-18(42)17(41)5-14(15)24(45)36-38/h5-6,10,19,22,28H,1-4,7-9,11-12H2,(H8-,33,34,35,36,37,41,42,43,44,45,46,47,49,50,51,52)/p+1/t19-,22-,28-,32?,40?/m1/s1
InChIKeyWCDWUFMOZJCXEB-YHRQVXMESA-O
XLogP-1.16
TPSA317.13 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500801.79
LogP ≤ 5-1.16
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (2R)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6R,7R)-2-carboxy-3-[[4-[(6,7-dihydroxy-1,4-dioxo-3H-phthalazin-2-yl)methyl]-1-azoniabicyclo[2.2.1]heptan-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxybutanedioic acid with MolForge

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Related Compounds

(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1S)-1-carboxypropoxy]iminoacetyl]amino]-3-[[4-[[(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)amino]methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 53491988
(2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6R,7R)-3-[[1-[(1-tert-butyl-6,7-dihydroxy-4-oxoquinolin-3-yl)methyl]pyrrolidin-1-ium-1-yl]methyl]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxybutanedioic acid
CID 71548941
(2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6R,7R)-2-carboxy-3-[[1-[(3-hydroxy-1-methyl-4-oxoquinolin-7-yl)methyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxybutanedioic acid
CID 71549079
(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[4-[(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)oxymethyl]-1-azoniabicyclo[2.2.1]heptan-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 78321863
(2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6R,7R)-2-carboxy-3-[[1-[(1-ethyl-7-hydroxy-6-methyl-4-oxoquinolin-3-yl)methyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxybutanedioic acid
CID 90379671
(6R,7R)-7-[[(2Z)-2-(2-amino-2-oxoethoxy)imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[(4-carbamoyl-1-azoniabicyclo[2.2.2]octan-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 15671892
(2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6R,7R)-2-carboxy-3-[[(1-ethyl-6,7-dihydroxy-4-oxoquinolin-3-yl)methyl-pentylamino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxybutanedioic acid
CID 89495986
(6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(4-hydroxy-1-azoniabicyclo[2.2.1]heptan-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 88514723
2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[3-[[1-[(6,7-dihydroxy-1-methyl-4-oxoquinolin-3-yl)methyl]pyrrolidin-1-ium-1-yl]methyl]-2-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxybutanedioic acid
CID 123143314
2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-carboxy-3-[[4-[[(3-fluoro-4,5-dihydroxybenzoyl)amino]methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxybutanedioic acid
CID 123454130
(6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 13239641
(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[(1S,3S)-3,4-dihydroxy-1-methylpiperidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54057658

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6R,7R)-2-carboxy-3-[[4-[(6,7-dihydroxy-1,4-dioxo-3H-phthalazin-2-yl)methyl]-1-azoniabicyclo[2.2.1]heptan-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxybutanedioic acid?
The IUPAC name of (2R)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6R,7R)-2-carboxy-3-[[4-[(6,7-dihydroxy-1,4-dioxo-3H-phthalazin-2-yl)methyl]-1-azoniabicyclo[2.2.1]heptan-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxybutanedioic acid (CID 78321861) is (2R)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6R,7R)-2-carboxy-3-[[4-[(6,7-dihydroxy-1,4-dioxo-3H-phthalazin-2-yl)methyl]-1-azoniabicyclo[2.2.1]heptan-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxybutanedioic acid.
What is the SMILES notation for (2R)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6R,7R)-2-carboxy-3-[[4-[(6,7-dihydroxy-1,4-dioxo-3H-phthalazin-2-yl)methyl]-1-azoniabicyclo[2.2.1]heptan-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxybutanedioic acid?
The canonical SMILES for (2R)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6R,7R)-2-carboxy-3-[[4-[(6,7-dihydroxy-1,4-dioxo-3H-phthalazin-2-yl)methyl]-1-azoniabicyclo[2.2.1]heptan-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxybutanedioic acid is Nc1nc(/C(=N/O[C@H](CC(=O)O)C(=O)O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(C[N+]45CCC(Cn6[nH]c(=O)c7cc(O)c(O)cc7c6=O)(CC4)C5)CS[C@H]23)cs1.
What is the InChIKey of (2R)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6R,7R)-2-carboxy-3-[[4-[(6,7-dihydroxy-1,4-dioxo-3H-phthalazin-2-yl)methyl]-1-azoniabicyclo[2.2.1]heptan-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxybutanedioic acid?
The InChIKey is WCDWUFMOZJCXEB-YHRQVXMESA-O. The full InChI is InChI=1S/C32H32N8O13S2/c33-31-34-16(10-55-31)21(37-53-19(29(49)50)7-20(43)44)25(46)35-22-27(48)39-23(30(51)52)13(9-54-28(22)39)8-40-3-1-32(12-40,2-4-40)11-38-26(47)15-6-18(42)17(41)5-14(15)24(45)36-38/h5-6,10,19,22,28H,1-4,7-9,11-12H2,(H8-,33,34,35,36,37,41,42,43,44,45,46,47,49,50,51,52)/p+1/t19-,22-,28-,32?,40?/m1/s1.
What are the key properties of (2R)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6R,7R)-2-carboxy-3-[[4-[(6,7-dihydroxy-1,4-dioxo-3H-phthalazin-2-yl)methyl]-1-azoniabicyclo[2.2.1]heptan-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxybutanedioic acid?
(2R)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6R,7R)-2-carboxy-3-[[4-[(6,7-dihydroxy-1,4-dioxo-3H-phthalazin-2-yl)methyl]-1-azoniabicyclo[2.2.1]heptan-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxybutanedioic acid has a molecular weight of 801.79 g/mol, XLogP of -1.16, 13 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6R,7R)-2-carboxy-3-[[4-[(6,7-dihydroxy-1,4-dioxo-3H-phthalazin-2-yl)methyl]-1-azoniabicyclo[2.2.1]heptan-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxybutanedioic acid is sourced from PubChem (CID 78321861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).