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

C33H38N7O11S2+ — CID 123143314

About 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

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 (PubChem CID 123143314) has the molecular formula C33H38N7O11S2+ and a molecular weight of 772.84 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 123143314
• Molecular Formula: C33H38N7O11S2+
• Molecular Weight: 772.84 g/mol
• Exact Mass: 772.21
• IUPAC Name: 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
• SMILES: COCC1=C(C[N+]2(Cc3cn(C)c4cc(O)c(O)cc4c3=O)CCCC2)CSC2C(NC(=O)C(=NOC(CC(=O)O)C(=O)O)c3csc(N)n3)C(=O)N12
• InChI: InChI=1S/C33H37N7O11S2/c1-38-10-16(28(45)18-7-22(41)23(42)8-20(18)38)11-40(5-3-4-6-40)12-17-14-52-31-27(30(47)39(31)21(17)13-50-2)36-29(46)26(19-15-53-33(34)35-19)37-51-24(32(48)49)9-25(43)44/h7-8,10,15,24,27,31H,3-6,9,11-14H2,1-2H3,(H6-,34,35,36,37,41,42,43,44,45,46,48,49)/p+1
• InChIKey: PODRHWMTSVHWQM-UHFFFAOYSA-O
• XLogP: 0.75
• TPSA: 256.20 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	772.84
LogP ≤ 5	0.75
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

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'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COCC1=C(C[N+]2(Cc3cn(C)c4cc(O)c(O)cc4c3=O)CCCC2)CSC2C(NC(=O)C(=NOC(CC(=O)O)C(=O)O)c3csc(N)n3)C(=O)N12.

What is the InChIKey of 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?

The InChIKey is PODRHWMTSVHWQM-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H37N7O11S2/c1-38-10-16(28(45)18-7-22(41)23(42)8-20(18)38)11-40(5-3-4-6-40)12-17-14-52-31-27(30(47)39(31)21(17)13-50-2)36-29(46)26(19-15-53-33(34)35-19)37-51-24(32(48)49)9-25(43)44/h7-8,10,15,24,27,31H,3-6,9,11-14H2,1-2H3,(H6-,34,35,36,37,41,42,43,44,45,46,48,49)/p+1.

What are the key properties of 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?

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 has a molecular weight of 772.84 g/mol, XLogP of 0.75, 14 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 123143314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).