[(4S,6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[(1S)-1,2-dicarboxyethoxy]imino-2-oxopropyl]-2-carboxy-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]-diethylazanium

C32H38ClN6O12S2+ — CID 172944209

About [(4S,6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[(1S)-1,2-dicarboxyethoxy]imino-2-oxopropyl]-2-carboxy-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]-diethylazanium

[(4S,6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[(1S)-1,2-dicarboxyethoxy]imino-2-oxopropyl]-2-carboxy-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]-diethylazanium (PubChem CID 172944209) has the molecular formula C32H38ClN6O12S2+ and a molecular weight of 798.27 g/mol. Its IUPAC name is [(4S,6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[(1S)-1,2-dicarboxyethoxy]imino-2-oxopropyl]-2-carboxy-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]-diethylazanium.

Molecular Properties

• Compound Name: [(4S,6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[(1S)-1,2-dicarboxyethoxy]imino-2-oxopropyl]-2-carboxy-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]-diethylazanium
• PubChem CID: 172944209
• Molecular Formula: C32H38ClN6O12S2+
• Molecular Weight: 798.27 g/mol
• Exact Mass: 797.17
• IUPAC Name: [(4S,6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[(1S)-1,2-dicarboxyethoxy]imino-2-oxopropyl]-2-carboxy-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]-diethylazanium
• SMILES: CC[N+](CC)(CCNC(=O)c1ccc(O)c(O)c1Cl)CC1=C(C(=O)O)N2C(=O)[C@@H](CC(=O)/C(=N\O[C@@H](CC(=O)O)C(=O)O)c3csc(N)n3)[C@H]2S[C@H]1C
• InChI: InChI=1S/C32H37ClN6O12S2/c1-4-39(5-2,9-8-35-27(45)15-6-7-19(40)26(44)23(15)33)12-17-14(3)53-29-16(28(46)38(29)25(17)31(49)50)10-20(41)24(18-13-52-32(34)36-18)37-51-21(30(47)48)11-22(42)43/h6-7,13-14,16,21,29H,4-5,8-12H2,1-3H3,(H7-,34,35,36,37,40,41,42,43,44,45,47,48,49,50)/p+1/t14-,16+,21-,29+/m0/s1
• InChIKey: HKZRIMZSIQQLIX-ZSPCXDQBSA-O
• XLogP: 1.94
• TPSA: 279.34 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	798.27
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

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 [(4S,6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[(1S)-1,2-dicarboxyethoxy]imino-2-oxopropyl]-2-carboxy-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]-diethylazanium?

The IUPAC name of [(4S,6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[(1S)-1,2-dicarboxyethoxy]imino-2-oxopropyl]-2-carboxy-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]-diethylazanium (CID 172944209) is [(4S,6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[(1S)-1,2-dicarboxyethoxy]imino-2-oxopropyl]-2-carboxy-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]-diethylazanium.

What is the SMILES notation for [(4S,6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[(1S)-1,2-dicarboxyethoxy]imino-2-oxopropyl]-2-carboxy-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]-diethylazanium?

The canonical SMILES for [(4S,6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[(1S)-1,2-dicarboxyethoxy]imino-2-oxopropyl]-2-carboxy-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]-diethylazanium is CC[N+](CC)(CCNC(=O)c1ccc(O)c(O)c1Cl)CC1=C(C(=O)O)N2C(=O)[C@@H](CC(=O)/C(=N\O[C@@H](CC(=O)O)C(=O)O)c3csc(N)n3)[C@H]2S[C@H]1C.

What is the InChIKey of [(4S,6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[(1S)-1,2-dicarboxyethoxy]imino-2-oxopropyl]-2-carboxy-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]-diethylazanium?

The InChIKey is HKZRIMZSIQQLIX-ZSPCXDQBSA-O. The full InChI is InChI=1S/C32H37ClN6O12S2/c1-4-39(5-2,9-8-35-27(45)15-6-7-19(40)26(44)23(15)33)12-17-14(3)53-29-16(28(46)38(29)25(17)31(49)50)10-20(41)24(18-13-52-32(34)36-18)37-51-21(30(47)48)11-22(42)43/h6-7,13-14,16,21,29H,4-5,8-12H2,1-3H3,(H7-,34,35,36,37,40,41,42,43,44,45,47,48,49,50)/p+1/t14-,16+,21-,29+/m0/s1.

What are the key properties of [(4S,6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[(1S)-1,2-dicarboxyethoxy]imino-2-oxopropyl]-2-carboxy-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]-diethylazanium?

[(4S,6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[(1S)-1,2-dicarboxyethoxy]imino-2-oxopropyl]-2-carboxy-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]-diethylazanium has a molecular weight of 798.27 g/mol, XLogP of 1.94, 18 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S,6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[(1S)-1,2-dicarboxyethoxy]imino-2-oxopropyl]-2-carboxy-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]-diethylazanium is sourced from PubChem (CID 172944209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).