(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

C34H38N7O11S2+ — CID 90379671

About (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

(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 (PubChem CID 90379671) has the molecular formula C34H38N7O11S2+ and a molecular weight of 784.85 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 90379671
• Molecular Formula: C34H38N7O11S2+
• Molecular Weight: 784.85 g/mol
• Exact Mass: 784.21
• IUPAC Name: (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
• SMILES: CCn1cc(C[N+]2(CC3=C(C(=O)O)N4C(=O)[C@@H](NC(=O)/C(=N\O[C@@H](CC(=O)O)C(=O)O)c5csc(N)n5)[C@H]4SC3)CCCC2)c(=O)c2cc(C)c(O)cc21
• InChI: InChI=1S/C34H37N7O11S2/c1-3-39-11-17(28(45)19-8-16(2)22(42)9-21(19)39)12-41(6-4-5-7-41)13-18-14-53-31-26(30(47)40(31)27(18)33(50)51)37-29(46)25(20-15-54-34(35)36-20)38-52-23(32(48)49)10-24(43)44/h8-9,11,15,23,26,31H,3-7,10,12-14H2,1-2H3,(H6-,35,36,37,42,43,44,45,46,48,49,50,51)/p+1/b38-25-/t23-,26+,31+/m0/s1
• InChIKey: PJTUOUJZFSRBIP-VOBVLSDMSA-O
• XLogP: 1.27
• TPSA: 264.04 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	784.85
LogP ≤ 5	1.27
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

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'}

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CCn1cc(C[N+]2(CC3=C(C(=O)O)N4C(=O)[C@@H](NC(=O)/C(=N\O[C@@H](CC(=O)O)C(=O)O)c5csc(N)n5)[C@H]4SC3)CCCC2)c(=O)c2cc(C)c(O)cc21.

What is the InChIKey of (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?

The InChIKey is PJTUOUJZFSRBIP-VOBVLSDMSA-O. The full InChI is InChI=1S/C34H37N7O11S2/c1-3-39-11-17(28(45)19-8-16(2)22(42)9-21(19)39)12-41(6-4-5-7-41)13-18-14-53-31-26(30(47)40(31)27(18)33(50)51)37-29(46)25(20-15-54-34(35)36-20)38-52-23(32(48)49)10-24(43)44/h8-9,11,15,23,26,31H,3-7,10,12-14H2,1-2H3,(H6-,35,36,37,42,43,44,45,46,48,49,50,51)/p+1/b38-25-/t23-,26+,31+/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 784.85 g/mol, XLogP of 1.27, 14 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 90379671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).