(6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[2-[(3,4-dihydroxybenzoyl)-methylamino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C32H39N6O10S2+ — CID 58373936

About (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[2-[(3,4-dihydroxybenzoyl)-methylamino]ethyl]pyrrolidin-1-ium-1-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-[2-[(3,4-dihydroxybenzoyl)-methylamino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 58373936) has the molecular formula C32H39N6O10S2+ and a molecular weight of 731.83 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-[2-[(3,4-dihydroxybenzoyl)-methylamino]ethyl]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-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[2-[(3,4-dihydroxybenzoyl)-methylamino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 58373936
• Molecular Formula: C32H39N6O10S2+
• Molecular Weight: 731.83 g/mol
• Exact Mass: 731.22
• IUPAC Name: (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[2-[(3,4-dihydroxybenzoyl)-methylamino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CN(CC[N+]1(CC2=C(C(=O)O)N3C(=O)[C@@H](CC(=O)/C(=N\OC(C)(C)C(=O)O)c4csc(N)n4)[C@H]3SC2)CCCC1)C(=O)c1ccc(O)c(O)c1
• InChI: InChI=1S/C32H38N6O10S2/c1-32(2,30(46)47)48-35-24(20-16-50-31(33)34-20)23(41)13-19-27(43)37-25(29(44)45)18(15-49-28(19)37)14-38(9-4-5-10-38)11-8-36(3)26(42)17-6-7-21(39)22(40)12-17/h6-7,12,16,19,28H,4-5,8-11,13-15H2,1-3H3,(H5-,33,34,35,39,40,41,42,44,45,46,47)/p+1/t19-,28-/m1/s1
• InChIKey: LOLDFCHTXBPLGG-WHLCRQNOSA-O
• XLogP: 1.93
• TPSA: 233.25 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.83
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

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-[2-[(3,4-dihydroxybenzoyl)-methylamino]ethyl]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-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[2-[(3,4-dihydroxybenzoyl)-methylamino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 58373936) is (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[2-[(3,4-dihydroxybenzoyl)-methylamino]ethyl]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-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[2-[(3,4-dihydroxybenzoyl)-methylamino]ethyl]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-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[2-[(3,4-dihydroxybenzoyl)-methylamino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CN(CC[N+]1(CC2=C(C(=O)O)N3C(=O)[C@@H](CC(=O)/C(=N\OC(C)(C)C(=O)O)c4csc(N)n4)[C@H]3SC2)CCCC1)C(=O)c1ccc(O)c(O)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-[2-[(3,4-dihydroxybenzoyl)-methylamino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is LOLDFCHTXBPLGG-WHLCRQNOSA-O. The full InChI is InChI=1S/C32H38N6O10S2/c1-32(2,30(46)47)48-35-24(20-16-50-31(33)34-20)23(41)13-19-27(43)37-25(29(44)45)18(15-49-28(19)37)14-38(9-4-5-10-38)11-8-36(3)26(42)17-6-7-21(39)22(40)12-17/h6-7,12,16,19,28H,4-5,8-11,13-15H2,1-3H3,(H5-,33,34,35,39,40,41,42,44,45,46,47)/p+1/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-[2-[(3,4-dihydroxybenzoyl)-methylamino]ethyl]pyrrolidin-1-ium-1-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-[2-[(3,4-dihydroxybenzoyl)-methylamino]ethyl]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 731.83 g/mol, XLogP of 1.93, 14 rotatable bonds, 5 hydrogen bond donors, and 13 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-[2-[(3,4-dihydroxybenzoyl)-methylamino]ethyl]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 58373936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).