2-[(Z)-[2-[[(6R,7R)-3-[[(8aS)-2-(5-hydroxy-6-oxo-1H-pyridine-3-carbonyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-5-ium-5-yl]methyl]-2-methoxycarbonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid

C31H37N8O10S2+ — CID 89468850

IUPAC2-[(Z)-[2-[[(6R,7R)-3-[[(8aS)-2-(5-hydroxy-6-oxo-1H-pyridine-3-carbonyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-5-ium-5-yl]methyl]-2-methoxycarbonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
SMILESCOC(=O)C1=C(C[N+]23CCC[C@H]2CN(C(=O)c2c[nH]c(=O)c(O)c2)CC3)CS[C@@H]2[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c3csc(N)n3)C(=O)N12
InChIInChI=1S/C31H36N8O10S2/c1-31(2,29(46)47)49-36-20(18-14-51-30(32)34-18)24(42)35-21-26(44)38-22(28(45)48-3)16(13-50-27(21)38)12-39-7-4-5-17(39)11-37(6-8-39)25(43)15-9-19(40)23(41)33-10-15/h9-10,14,17,21,27H,4-8,11-13H2,1-3H3,(H5-,32,33,34,35,36,40,41,42,43,46,47)/p+1/t17-,21+,27+,39?/m0/s1
InChIKeyQFLHAIBDVDWYFR-MIXJKAHYSA-O
MW745.82 g/mol
LogP-0.33
Rot. Bonds10

About 2-[(Z)-[2-[[(6R,7R)-3-[[(8aS)-2-(5-hydroxy-6-oxo-1H-pyridine-3-carbonyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-5-ium-5-yl]methyl]-2-methoxycarbonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid

2-[(Z)-[2-[[(6R,7R)-3-[[(8aS)-2-(5-hydroxy-6-oxo-1H-pyridine-3-carbonyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-5-ium-5-yl]methyl]-2-methoxycarbonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid (PubChem CID 89468850) has the molecular formula C31H37N8O10S2+ and a molecular weight of 745.82 g/mol. Its IUPAC name is 2-[(Z)-[2-[[(6R,7R)-3-[[(8aS)-2-(5-hydroxy-6-oxo-1H-pyridine-3-carbonyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-5-ium-5-yl]methyl]-2-methoxycarbonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(Z)-[2-[[(6R,7R)-3-[[(8aS)-2-(5-hydroxy-6-oxo-1H-pyridine-3-carbonyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-5-ium-5-yl]methyl]-2-methoxycarbonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
PubChem CID89468850
Molecular FormulaC31H37N8O10S2+
Molecular Weight745.82 g/mol
Exact Mass745.21
IUPAC Name2-[(Z)-[2-[[(6R,7R)-3-[[(8aS)-2-(5-hydroxy-6-oxo-1H-pyridine-3-carbonyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-5-ium-5-yl]methyl]-2-methoxycarbonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
SMILESCOC(=O)C1=C(C[N+]23CCC[C@H]2CN(C(=O)c2c[nH]c(=O)c(O)c2)CC3)CS[C@@H]2[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c3csc(N)n3)C(=O)N12
InChIInChI=1S/C31H36N8O10S2/c1-31(2,29(46)47)49-36-20(18-14-51-30(32)34-18)24(42)35-21-26(44)38-22(28(45)48-3)16(13-50-27(21)38)12-39-7-4-5-17(39)11-37(6-8-39)25(43)15-9-19(40)23(41)33-10-15/h9-10,14,17,21,27H,4-8,11-13H2,1-3H3,(H5-,32,33,34,35,36,40,41,42,43,46,47)/p+1/t17-,21+,27+,39?/m0/s1
InChIKeyQFLHAIBDVDWYFR-MIXJKAHYSA-O
XLogP-0.33
TPSA246.91 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.82
LogP ≤ 5-0.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'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 2-[(Z)-[2-[[(6R,7R)-3-[[(8aS)-2-(5-hydroxy-6-oxo-1H-pyridine-3-carbonyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-5-ium-5-yl]methyl]-2-methoxycarbonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid with MolForge

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Related Compounds

2-[(Z)-[2-[[(6R,7R)-3-[[(8aS)-2-(3-chloro-4,5-dihydroxybenzoyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-5-ium-5-yl]methyl]-8-oxo-2-(2H-tetrazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
CID 70673884
(6R,7R)-3-[[(8aS)-2-(2-chloro-3,4-dihydroxybenzoyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-5-ium-5-yl]methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1R)-1-carboxyethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 89407978
(6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[4-(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)-4-aza-1-azoniabicyclo[3.2.2]nonan-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 53491776
2-[(Z)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-[[(6R,7R)-3-[[2-(3-chloro-4,5-dihydroxybenzoyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-5-ium-5-yl]methyl]-8-oxo-2-(2H-tetrazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
CID 90091297
(6R,7R)-3-[[(3aS,6aR)-5-(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 89468944
(6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-(iodomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88527908
(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 172973540
(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-3-(piperidin-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 24871036
(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-4-ium-4-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 46829558
(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[2-[(2-chloro-3,4-dihydroxybenzoyl)-methylamino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 46195554
(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[9-(2-chloro-3,4-dihydroxybenzoyl)-3-methyl-9-aza-3-azoniaspiro[5.5]undecan-3-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 53482674
7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[(1-ethyl-6,7-dihydroxy-4-oxocinnolin-3-yl)methyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 137125190

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[2-[[(6R,7R)-3-[[(8aS)-2-(5-hydroxy-6-oxo-1H-pyridine-3-carbonyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-5-ium-5-yl]methyl]-2-methoxycarbonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?
The IUPAC name of 2-[(Z)-[2-[[(6R,7R)-3-[[(8aS)-2-(5-hydroxy-6-oxo-1H-pyridine-3-carbonyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-5-ium-5-yl]methyl]-2-methoxycarbonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid (CID 89468850) is 2-[(Z)-[2-[[(6R,7R)-3-[[(8aS)-2-(5-hydroxy-6-oxo-1H-pyridine-3-carbonyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-5-ium-5-yl]methyl]-2-methoxycarbonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid.
What is the SMILES notation for 2-[(Z)-[2-[[(6R,7R)-3-[[(8aS)-2-(5-hydroxy-6-oxo-1H-pyridine-3-carbonyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-5-ium-5-yl]methyl]-2-methoxycarbonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?
The canonical SMILES for 2-[(Z)-[2-[[(6R,7R)-3-[[(8aS)-2-(5-hydroxy-6-oxo-1H-pyridine-3-carbonyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-5-ium-5-yl]methyl]-2-methoxycarbonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid is COC(=O)C1=C(C[N+]23CCC[C@H]2CN(C(=O)c2c[nH]c(=O)c(O)c2)CC3)CS[C@@H]2[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c3csc(N)n3)C(=O)N12.
What is the InChIKey of 2-[(Z)-[2-[[(6R,7R)-3-[[(8aS)-2-(5-hydroxy-6-oxo-1H-pyridine-3-carbonyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-5-ium-5-yl]methyl]-2-methoxycarbonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?
The InChIKey is QFLHAIBDVDWYFR-MIXJKAHYSA-O. The full InChI is InChI=1S/C31H36N8O10S2/c1-31(2,29(46)47)49-36-20(18-14-51-30(32)34-18)24(42)35-21-26(44)38-22(28(45)48-3)16(13-50-27(21)38)12-39-7-4-5-17(39)11-37(6-8-39)25(43)15-9-19(40)23(41)33-10-15/h9-10,14,17,21,27H,4-8,11-13H2,1-3H3,(H5-,32,33,34,35,36,40,41,42,43,46,47)/p+1/t17-,21+,27+,39?/m0/s1.
What are the key properties of 2-[(Z)-[2-[[(6R,7R)-3-[[(8aS)-2-(5-hydroxy-6-oxo-1H-pyridine-3-carbonyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-5-ium-5-yl]methyl]-2-methoxycarbonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?
2-[(Z)-[2-[[(6R,7R)-3-[[(8aS)-2-(5-hydroxy-6-oxo-1H-pyridine-3-carbonyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-5-ium-5-yl]methyl]-2-methoxycarbonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid has a molecular weight of 745.82 g/mol, XLogP of -0.33, 10 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-[2-[[(6R,7R)-3-[[(8aS)-2-(5-hydroxy-6-oxo-1H-pyridine-3-carbonyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-5-ium-5-yl]methyl]-2-methoxycarbonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid is sourced from PubChem (CID 89468850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).