(6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[[3-(4,5-dihydro-1H-imidazol-2-yl)-1,2-oxazol-5-yl]methyl]pyrrolo[3,2-c]pyridin-5-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;formic acid

C33H33N9O10S2 — CID 172958466

About (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[[3-(4,5-dihydro-1H-imidazol-2-yl)-1,2-oxazol-5-yl]methyl]pyrrolo[3,2-c]pyridin-5-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;formic acid

(6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[[3-(4,5-dihydro-1H-imidazol-2-yl)-1,2-oxazol-5-yl]methyl]pyrrolo[3,2-c]pyridin-5-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;formic acid (PubChem CID 172958466) has the molecular formula C33H33N9O10S2 and a molecular weight of 779.81 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-[[3-(4,5-dihydro-1H-imidazol-2-yl)-1,2-oxazol-5-yl]methyl]pyrrolo[3,2-c]pyridin-5-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;formic 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-[[3-(4,5-dihydro-1H-imidazol-2-yl)-1,2-oxazol-5-yl]methyl]pyrrolo[3,2-c]pyridin-5-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;formic acid
• PubChem CID: 172958466
• Molecular Formula: C33H33N9O10S2
• Molecular Weight: 779.81 g/mol
• Exact Mass: 779.18
• IUPAC Name: (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[[3-(4,5-dihydro-1H-imidazol-2-yl)-1,2-oxazol-5-yl]methyl]pyrrolo[3,2-c]pyridin-5-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;formic acid
• SMILES: CC(C)(O/N=C(\C(=O)C[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc4c(ccn4Cc4cc(C5=NCCN5)no4)c3)CS[C@H]12)c1csc(N)n1)C(=O)O.O=CO
• InChI: InChI=1S/C32H31N9O8S2.CH2O2/c1-32(2,30(46)47)49-38-24(21-15-51-31(33)36-21)23(42)10-19-27(43)41-25(29(44)45)17(14-50-28(19)41)12-39-7-4-22-16(11-39)3-8-40(22)13-18-9-20(37-48-18)26-34-5-6-35-26;2-1-3/h3-4,7-9,11,15,19,28H,5-6,10,12-14H2,1-2H3,(H4-,33,34,35,36,44,45,46,47);1H,(H,2,3)/b38-24-;/t19-,28-;/m1./s1
• InChIKey: LGKPEPOLAPZDRE-VCCSNBALSA-N
• XLogP: -0.17
• TPSA: 271.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.81
LogP ≤ 5	-0.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-[[3-(4,5-dihydro-1H-imidazol-2-yl)-1,2-oxazol-5-yl]methyl]pyrrolo[3,2-c]pyridin-5-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;formic 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-[[3-(4,5-dihydro-1H-imidazol-2-yl)-1,2-oxazol-5-yl]methyl]pyrrolo[3,2-c]pyridin-5-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;formic acid (CID 172958466) is (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[[3-(4,5-dihydro-1H-imidazol-2-yl)-1,2-oxazol-5-yl]methyl]pyrrolo[3,2-c]pyridin-5-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;formic 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-[[3-(4,5-dihydro-1H-imidazol-2-yl)-1,2-oxazol-5-yl]methyl]pyrrolo[3,2-c]pyridin-5-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;formic 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-[[3-(4,5-dihydro-1H-imidazol-2-yl)-1,2-oxazol-5-yl]methyl]pyrrolo[3,2-c]pyridin-5-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;formic acid is CC(C)(O/N=C(\C(=O)C[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc4c(ccn4Cc4cc(C5=NCCN5)no4)c3)CS[C@H]12)c1csc(N)n1)C(=O)O.O=CO.

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-[[3-(4,5-dihydro-1H-imidazol-2-yl)-1,2-oxazol-5-yl]methyl]pyrrolo[3,2-c]pyridin-5-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;formic acid?

The InChIKey is LGKPEPOLAPZDRE-VCCSNBALSA-N. The full InChI is InChI=1S/C32H31N9O8S2.CH2O2/c1-32(2,30(46)47)49-38-24(21-15-51-31(33)36-21)23(42)10-19-27(43)41-25(29(44)45)17(14-50-28(19)41)12-39-7-4-22-16(11-39)3-8-40(22)13-18-9-20(37-48-18)26-34-5-6-35-26;2-1-3/h3-4,7-9,11,15,19,28H,5-6,10,12-14H2,1-2H3,(H4-,33,34,35,36,44,45,46,47);1H,(H,2,3)/b38-24-;/t19-,28-;/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-[[3-(4,5-dihydro-1H-imidazol-2-yl)-1,2-oxazol-5-yl]methyl]pyrrolo[3,2-c]pyridin-5-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;formic acid?

(6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[[3-(4,5-dihydro-1H-imidazol-2-yl)-1,2-oxazol-5-yl]methyl]pyrrolo[3,2-c]pyridin-5-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;formic acid has a molecular weight of 779.81 g/mol, XLogP of -0.17, 13 rotatable bonds, 4 hydrogen bond donors, and 17 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-[[3-(4,5-dihydro-1H-imidazol-2-yl)-1,2-oxazol-5-yl]methyl]pyrrolo[3,2-c]pyridin-5-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;formic acid is sourced from PubChem (CID 172958466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).