(6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[(4-carbamimidoyl-2-chloro-6-fluorophenyl)methyl]pyrrolo[3,2-c]pyridin-5-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C33H31ClFN8O7S2+ — CID 172942075

About (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[(4-carbamimidoyl-2-chloro-6-fluorophenyl)methyl]pyrrolo[3,2-c]pyridin-5-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[(4-carbamimidoyl-2-chloro-6-fluorophenyl)methyl]pyrrolo[3,2-c]pyridin-5-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 172942075) has the molecular formula C33H31ClFN8O7S2+ and a molecular weight of 770.25 g/mol. Its IUPAC name is (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[(4-carbamimidoyl-2-chloro-6-fluorophenyl)methyl]pyrrolo[3,2-c]pyridin-5-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[(4-carbamimidoyl-2-chloro-6-fluorophenyl)methyl]pyrrolo[3,2-c]pyridin-5-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 172942075
• Molecular Formula: C33H31ClFN8O7S2+
• Molecular Weight: 770.25 g/mol
• Exact Mass: 769.14
• IUPAC Name: (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[(4-carbamimidoyl-2-chloro-6-fluorophenyl)methyl]pyrrolo[3,2-c]pyridin-5-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: [H]/N=C(\N)c1cc(F)c(Cn2ccc3c[n+](CC4=C(C(=O)O)N5C(=O)[C@@H](CC(=O)/C(=N\OC(C)(C)C(=O)O)c6csc(N)n6)[C@H]5SC4)ccc32)c(Cl)c1
• InChI: InChI=1S/C33H30ClFN8O7S2/c1-33(2,31(48)49)50-40-25(22-14-52-32(38)39-22)24(44)9-18-28(45)43-26(30(46)47)17(13-51-29(18)43)11-41-5-4-23-15(10-41)3-6-42(23)12-19-20(34)7-16(27(36)37)8-21(19)35/h3-8,10,14,18,29H,9,11-13H2,1-2H3,(H6-,36,37,38,39,46,47,48,49)/p+1/b40-25-/t18-,29-/m1/s1
• InChIKey: PBTAYRSBYFPFEV-OQUALXHKSA-O
• XLogP: 3.21
• TPSA: 231.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.25
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[(4-carbamimidoyl-2-chloro-6-fluorophenyl)methyl]pyrrolo[3,2-c]pyridin-5-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[(4-carbamimidoyl-2-chloro-6-fluorophenyl)methyl]pyrrolo[3,2-c]pyridin-5-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 172942075) is (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[(4-carbamimidoyl-2-chloro-6-fluorophenyl)methyl]pyrrolo[3,2-c]pyridin-5-ium-5-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-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[(4-carbamimidoyl-2-chloro-6-fluorophenyl)methyl]pyrrolo[3,2-c]pyridin-5-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[(4-carbamimidoyl-2-chloro-6-fluorophenyl)methyl]pyrrolo[3,2-c]pyridin-5-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is [H]/N=C(\N)c1cc(F)c(Cn2ccc3c[n+](CC4=C(C(=O)O)N5C(=O)[C@@H](CC(=O)/C(=N\OC(C)(C)C(=O)O)c6csc(N)n6)[C@H]5SC4)ccc32)c(Cl)c1.

What is the InChIKey of (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[(4-carbamimidoyl-2-chloro-6-fluorophenyl)methyl]pyrrolo[3,2-c]pyridin-5-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is PBTAYRSBYFPFEV-OQUALXHKSA-O. The full InChI is InChI=1S/C33H30ClFN8O7S2/c1-33(2,31(48)49)50-40-25(22-14-52-32(38)39-22)24(44)9-18-28(45)43-26(30(46)47)17(13-51-29(18)43)11-41-5-4-23-15(10-41)3-6-42(23)12-19-20(34)7-16(27(36)37)8-21(19)35/h3-8,10,14,18,29H,9,11-13H2,1-2H3,(H6-,36,37,38,39,46,47,48,49)/p+1/b40-25-/t18-,29-/m1/s1.

What are the key properties of (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[(4-carbamimidoyl-2-chloro-6-fluorophenyl)methyl]pyrrolo[3,2-c]pyridin-5-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[(4-carbamimidoyl-2-chloro-6-fluorophenyl)methyl]pyrrolo[3,2-c]pyridin-5-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 770.25 g/mol, XLogP of 3.21, 13 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[(4-carbamimidoyl-2-chloro-6-fluorophenyl)methyl]pyrrolo[3,2-c]pyridin-5-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 172942075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).