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

C34H40ClN6O10S2+ — CID 123139020

About (6R,7R)-7-[(3E)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[[(2S)-1-(2-chloro-3,4-dihydroxybenzoyl)pyrrolidin-2-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-[(3E)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[[(2S)-1-(2-chloro-3,4-dihydroxybenzoyl)pyrrolidin-2-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 123139020) has the molecular formula C34H40ClN6O10S2+ and a molecular weight of 792.31 g/mol. Its IUPAC name is (6R,7R)-7-[(3E)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[[(2S)-1-(2-chloro-3,4-dihydroxybenzoyl)pyrrolidin-2-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-[(3E)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[[(2S)-1-(2-chloro-3,4-dihydroxybenzoyl)pyrrolidin-2-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: 123139020
• Molecular Formula: C34H40ClN6O10S2+
• Molecular Weight: 792.31 g/mol
• Exact Mass: 791.19
• IUPAC Name: (6R,7R)-7-[(3E)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[[(2S)-1-(2-chloro-3,4-dihydroxybenzoyl)pyrrolidin-2-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)C[C@@H]1C(=O)N2C(C(=O)O)=C(C[N+]3(C[C@@H]4CCCN4C(=O)c4ccc(O)c(O)c4Cl)CCCC3)CS[C@H]12)c1csc(N)n1)C(=O)O
• InChI: InChI=1S/C34H39ClN6O10S2/c1-34(2,32(49)50)51-38-25(21-16-53-33(36)37-21)23(43)12-20-29(46)40-26(31(47)48)17(15-52-30(20)40)13-41(10-3-4-11-41)14-18-6-5-9-39(18)28(45)19-7-8-22(42)27(44)24(19)35/h7-8,16,18,20,30H,3-6,9-15H2,1-2H3,(H5-,36,37,38,42,43,44,45,47,48,49,50)/p+1/t18-,20+,30+/m0/s1
• InChIKey: NNXPCAPPDFHUBC-RZJJPTIESA-O
• XLogP: 3.12
• TPSA: 233.25 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.31
LogP ≤ 5	3.12
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-[(3E)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[[(2S)-1-(2-chloro-3,4-dihydroxybenzoyl)pyrrolidin-2-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-[(3E)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[[(2S)-1-(2-chloro-3,4-dihydroxybenzoyl)pyrrolidin-2-yl]methyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 123139020) is (6R,7R)-7-[(3E)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[[(2S)-1-(2-chloro-3,4-dihydroxybenzoyl)pyrrolidin-2-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-[(3E)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[[(2S)-1-(2-chloro-3,4-dihydroxybenzoyl)pyrrolidin-2-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-[(3E)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[[(2S)-1-(2-chloro-3,4-dihydroxybenzoyl)pyrrolidin-2-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)C[C@@H]1C(=O)N2C(C(=O)O)=C(C[N+]3(C[C@@H]4CCCN4C(=O)c4ccc(O)c(O)c4Cl)CCCC3)CS[C@H]12)c1csc(N)n1)C(=O)O.

What is the InChIKey of (6R,7R)-7-[(3E)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[[(2S)-1-(2-chloro-3,4-dihydroxybenzoyl)pyrrolidin-2-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 NNXPCAPPDFHUBC-RZJJPTIESA-O. The full InChI is InChI=1S/C34H39ClN6O10S2/c1-34(2,32(49)50)51-38-25(21-16-53-33(36)37-21)23(43)12-20-29(46)40-26(31(47)48)17(15-52-30(20)40)13-41(10-3-4-11-41)14-18-6-5-9-39(18)28(45)19-7-8-22(42)27(44)24(19)35/h7-8,16,18,20,30H,3-6,9-15H2,1-2H3,(H5-,36,37,38,42,43,44,45,47,48,49,50)/p+1/t18-,20+,30+/m0/s1.

What are the key properties of (6R,7R)-7-[(3E)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[[(2S)-1-(2-chloro-3,4-dihydroxybenzoyl)pyrrolidin-2-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-[(3E)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[[(2S)-1-(2-chloro-3,4-dihydroxybenzoyl)pyrrolidin-2-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 792.31 g/mol, XLogP of 3.12, 13 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[(3E)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[[(2S)-1-(2-chloro-3,4-dihydroxybenzoyl)pyrrolidin-2-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 123139020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).