(6R,7R)-3-[[1-[[4-(4-amino-4-iminobutoxy)phenyl]methyl]imidazo[1,2-b]pyrazol-1-ium-5-yl]methyl]-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C34H38N9O8S2+ — CID 172955842

About (6R,7R)-3-[[1-[[4-(4-amino-4-iminobutoxy)phenyl]methyl]imidazo[1,2-b]pyrazol-1-ium-5-yl]methyl]-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-3-[[1-[[4-(4-amino-4-iminobutoxy)phenyl]methyl]imidazo[1,2-b]pyrazol-1-ium-5-yl]methyl]-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 172955842) has the molecular formula C34H38N9O8S2+ and a molecular weight of 764.87 g/mol. Its IUPAC name is (6R,7R)-3-[[1-[[4-(4-amino-4-iminobutoxy)phenyl]methyl]imidazo[1,2-b]pyrazol-1-ium-5-yl]methyl]-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-3-[[1-[[4-(4-amino-4-iminobutoxy)phenyl]methyl]imidazo[1,2-b]pyrazol-1-ium-5-yl]methyl]-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 172955842
• Molecular Formula: C34H38N9O8S2+
• Molecular Weight: 764.87 g/mol
• Exact Mass: 764.23
• IUPAC Name: (6R,7R)-3-[[1-[[4-(4-amino-4-iminobutoxy)phenyl]methyl]imidazo[1,2-b]pyrazol-1-ium-5-yl]methyl]-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: [H]/N=C(\N)CCCOc1ccc(C[n+]2ccn3c2ccn3CC2=C(C(=O)O)N3C(=O)[C@@H](CC(=O)/C(=N\OC(C)(C)C(=O)O)c4csc(N)n4)[C@H]3SC2)cc1
• InChI: InChI=1S/C34H37N9O8S2/c1-34(2,32(48)49)51-39-27(23-18-53-33(37)38-23)24(44)14-22-29(45)43-28(31(46)47)20(17-52-30(22)43)16-41-10-9-26-40(11-12-42(26)41)15-19-5-7-21(8-6-19)50-13-3-4-25(35)36/h5-12,18,22,30H,3-4,13-17H2,1-2H3,(H6-,35,36,37,38,46,47,48,49)/p+1/b39-27-/t22-,30-/m1/s1
• InChIKey: UBOVASFBBPKWFS-IMLYNKBESA-O
• XLogP: 2.32
• TPSA: 244.80 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.87
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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'}

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-3-[[1-[[4-(4-amino-4-iminobutoxy)phenyl]methyl]imidazo[1,2-b]pyrazol-1-ium-5-yl]methyl]-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-3-[[1-[[4-(4-amino-4-iminobutoxy)phenyl]methyl]imidazo[1,2-b]pyrazol-1-ium-5-yl]methyl]-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 172955842) is (6R,7R)-3-[[1-[[4-(4-amino-4-iminobutoxy)phenyl]methyl]imidazo[1,2-b]pyrazol-1-ium-5-yl]methyl]-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-3-[[1-[[4-(4-amino-4-iminobutoxy)phenyl]methyl]imidazo[1,2-b]pyrazol-1-ium-5-yl]methyl]-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-3-[[1-[[4-(4-amino-4-iminobutoxy)phenyl]methyl]imidazo[1,2-b]pyrazol-1-ium-5-yl]methyl]-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is [H]/N=C(\N)CCCOc1ccc(C[n+]2ccn3c2ccn3CC2=C(C(=O)O)N3C(=O)[C@@H](CC(=O)/C(=N\OC(C)(C)C(=O)O)c4csc(N)n4)[C@H]3SC2)cc1.

What is the InChIKey of (6R,7R)-3-[[1-[[4-(4-amino-4-iminobutoxy)phenyl]methyl]imidazo[1,2-b]pyrazol-1-ium-5-yl]methyl]-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is UBOVASFBBPKWFS-IMLYNKBESA-O. The full InChI is InChI=1S/C34H37N9O8S2/c1-34(2,32(48)49)51-39-27(23-18-53-33(37)38-23)24(44)14-22-29(45)43-28(31(46)47)20(17-52-30(22)43)16-41-10-9-26-40(11-12-42(26)41)15-19-5-7-21(8-6-19)50-13-3-4-25(35)36/h5-12,18,22,30H,3-4,13-17H2,1-2H3,(H6-,35,36,37,38,46,47,48,49)/p+1/b39-27-/t22-,30-/m1/s1.

What are the key properties of (6R,7R)-3-[[1-[[4-(4-amino-4-iminobutoxy)phenyl]methyl]imidazo[1,2-b]pyrazol-1-ium-5-yl]methyl]-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-3-[[1-[[4-(4-amino-4-iminobutoxy)phenyl]methyl]imidazo[1,2-b]pyrazol-1-ium-5-yl]methyl]-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 764.87 g/mol, XLogP of 2.32, 17 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-[[1-[[4-(4-amino-4-iminobutoxy)phenyl]methyl]imidazo[1,2-b]pyrazol-1-ium-5-yl]methyl]-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 172955842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).