(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

C32H34N7O11S2+ — CID 71549079

About (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

(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 (PubChem CID 71549079) has the molecular formula C32H34N7O11S2+ and a molecular weight of 756.80 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 71549079
• Molecular Formula: C32H34N7O11S2+
• Molecular Weight: 756.80 g/mol
• Exact Mass: 756.18
• IUPAC Name: (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
• SMILES: Cn1cc(O)c(=O)c2ccc(C[N+]3(CC4=C(C(=O)O)N5C(=O)[C@@H](NC(=O)/C(=N\O[C@@H](CC(=O)O)C(=O)O)c6csc(N)n6)[C@H]5SC4)CCCC3)cc21
• InChI: InChI=1S/C32H33N7O11S2/c1-37-10-20(40)26(43)17-5-4-15(8-19(17)37)11-39(6-2-3-7-39)12-16-13-51-29-24(28(45)38(29)25(16)31(48)49)35-27(44)23(18-14-52-32(33)34-18)36-50-21(30(46)47)9-22(41)42/h4-5,8,10,14,21,24,29H,2-3,6-7,9,11-13H2,1H3,(H6-,33,34,35,40,41,42,44,46,47,48,49)/p+1/b36-23-/t21-,24+,29+/m0/s1
• InChIKey: CFHDXQCLAYUCHT-GQWRFTNKSA-O
• XLogP: 0.48
• TPSA: 264.04 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	756.80
LogP ≤ 5	0.48
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-[(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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is Cn1cc(O)c(=O)c2ccc(C[N+]3(CC4=C(C(=O)O)N5C(=O)[C@@H](NC(=O)/C(=N\O[C@@H](CC(=O)O)C(=O)O)c6csc(N)n6)[C@H]5SC4)CCCC3)cc21.

What is the InChIKey of (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?

The InChIKey is CFHDXQCLAYUCHT-GQWRFTNKSA-O. The full InChI is InChI=1S/C32H33N7O11S2/c1-37-10-20(40)26(43)17-5-4-15(8-19(17)37)11-39(6-2-3-7-39)12-16-13-51-29-24(28(45)38(29)25(16)31(48)49)35-27(44)23(18-14-52-32(33)34-18)36-50-21(30(46)47)9-22(41)42/h4-5,8,10,14,21,24,29H,2-3,6-7,9,11-13H2,1H3,(H6-,33,34,35,40,41,42,44,46,47,48,49)/p+1/b36-23-/t21-,24+,29+/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-[(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?

(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 has a molecular weight of 756.80 g/mol, XLogP of 0.48, 13 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-[(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 is sourced from PubChem (CID 71549079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).