(6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[(1-cyclopropyl-6,7-dihydroxy-4-oxoquinolin-3-yl)methyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C34H37ClN7O10S2+ — CID 89488651

About (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[(1-cyclopropyl-6,7-dihydroxy-4-oxoquinolin-3-yl)methyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[(1-cyclopropyl-6,7-dihydroxy-4-oxoquinolin-3-yl)methyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 89488651) has the molecular formula C34H37ClN7O10S2+ and a molecular weight of 803.30 g/mol. Its IUPAC name is (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[(1-cyclopropyl-6,7-dihydroxy-4-oxoquinolin-3-yl)methyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[(1-cyclopropyl-6,7-dihydroxy-4-oxoquinolin-3-yl)methyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 89488651
• Molecular Formula: C34H37ClN7O10S2+
• Molecular Weight: 803.30 g/mol
• Exact Mass: 802.17
• IUPAC Name: (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[(1-cyclopropyl-6,7-dihydroxy-4-oxoquinolin-3-yl)methyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[N+]3(Cc4cn(C5CC5)c5cc(O)c(O)cc5c4=O)CCCC3)CS[C@H]12)c1nc(N)sc1Cl)C(=O)O
• InChI: InChI=1S/C34H36ClN7O10S2/c1-34(2,32(50)51)52-39-23(22-27(35)54-33(36)38-22)28(46)37-24-29(47)41-25(31(48)49)16(14-53-30(24)41)13-42(7-3-4-8-42)12-15-11-40(17-5-6-17)19-10-21(44)20(43)9-18(19)26(15)45/h9-11,17,24,30H,3-8,12-14H2,1-2H3,(H6-,36,37,38,39,43,44,45,46,48,49,50,51)/p+1/t24-,30-/m1/s1
• InChIKey: PBVGDLBXHRLHCC-AYWVHJORSA-O
• XLogP: 2.57
• TPSA: 246.97 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	803.30
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

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 (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[(1-cyclopropyl-6,7-dihydroxy-4-oxoquinolin-3-yl)methyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[(1-cyclopropyl-6,7-dihydroxy-4-oxoquinolin-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 89488651) is (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[(1-cyclopropyl-6,7-dihydroxy-4-oxoquinolin-3-yl)methyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[(1-cyclopropyl-6,7-dihydroxy-4-oxoquinolin-3-yl)methyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[(1-cyclopropyl-6,7-dihydroxy-4-oxoquinolin-3-yl)methyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[N+]3(Cc4cn(C5CC5)c5cc(O)c(O)cc5c4=O)CCCC3)CS[C@H]12)c1nc(N)sc1Cl)C(=O)O.

What is the InChIKey of (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[(1-cyclopropyl-6,7-dihydroxy-4-oxoquinolin-3-yl)methyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is PBVGDLBXHRLHCC-AYWVHJORSA-O. The full InChI is InChI=1S/C34H36ClN7O10S2/c1-34(2,32(50)51)52-39-23(22-27(35)54-33(36)38-22)28(46)37-24-29(47)41-25(31(48)49)16(14-53-30(24)41)13-42(7-3-4-8-42)12-15-11-40(17-5-6-17)19-10-21(44)20(43)9-18(19)26(15)45/h9-11,17,24,30H,3-8,12-14H2,1-2H3,(H6-,36,37,38,39,43,44,45,46,48,49,50,51)/p+1/t24-,30-/m1/s1.

What are the key properties of (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[(1-cyclopropyl-6,7-dihydroxy-4-oxoquinolin-3-yl)methyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[(1-cyclopropyl-6,7-dihydroxy-4-oxoquinolin-3-yl)methyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 803.30 g/mol, XLogP of 2.57, 12 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[(1-cyclopropyl-6,7-dihydroxy-4-oxoquinolin-3-yl)methyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 89488651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).