2-[(Z)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-[[3-[[1-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-2-methoxycarbonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid;ethane;methylphosphane

C33H47ClN8O10PS2+ — CID 143982898

About 2-[(Z)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-[[3-[[1-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-2-methoxycarbonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid;ethane;methylphosphane

2-[(Z)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-[[3-[[1-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-2-methoxycarbonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid;ethane;methylphosphane (PubChem CID 143982898) has the molecular formula C33H47ClN8O10PS2+ and a molecular weight of 846.35 g/mol. Its IUPAC name is 2-[(Z)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-[[3-[[1-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-2-methoxycarbonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid;ethane;methylphosphane.

Molecular Properties

• Compound Name: 2-[(Z)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-[[3-[[1-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-2-methoxycarbonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid;ethane;methylphosphane
• PubChem CID: 143982898
• Molecular Formula: C33H47ClN8O10PS2+
• Molecular Weight: 846.35 g/mol
• Exact Mass: 845.23
• IUPAC Name: 2-[(Z)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-[[3-[[1-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-2-methoxycarbonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid;ethane;methylphosphane
• SMILES: CC.COC(=O)C1=C(C[N+]2(CCNC(=O)c3ccc(O)c(O)c3Cl)CCCC2)CSC2C(NC(=O)/C(=N\OC(C)(C)C(=O)O)c3nsc(N)n3)C(=O)N12.CP
• InChI: InChI=1S/C30H35ClN8O10S2.C2H6.CH5P/c1-30(2,28(46)47)49-36-18(22-35-29(32)51-37-22)24(43)34-19-25(44)38-20(27(45)48-3)14(13-50-26(19)38)12-39(9-4-5-10-39)11-8-33-23(42)15-6-7-16(40)21(41)17(15)31;2*1-2/h6-7,19,26H,4-5,8-13H2,1-3H3,(H6-,32,33,34,35,36,37,40,41,42,43,46,47);1-2H3;2H2,1H3/p+1
• InChIKey: HPKOAAYYUNFARM-UHFFFAOYSA-O
• XLogP: 2.15
• TPSA: 255.96 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	846.35
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-[[3-[[1-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-2-methoxycarbonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid;ethane;methylphosphane?

The IUPAC name of 2-[(Z)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-[[3-[[1-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-2-methoxycarbonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid;ethane;methylphosphane (CID 143982898) is 2-[(Z)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-[[3-[[1-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-2-methoxycarbonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid;ethane;methylphosphane.

What is the SMILES notation for 2-[(Z)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-[[3-[[1-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-2-methoxycarbonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid;ethane;methylphosphane?

The canonical SMILES for 2-[(Z)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-[[3-[[1-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-2-methoxycarbonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid;ethane;methylphosphane is CC.COC(=O)C1=C(C[N+]2(CCNC(=O)c3ccc(O)c(O)c3Cl)CCCC2)CSC2C(NC(=O)/C(=N\OC(C)(C)C(=O)O)c3nsc(N)n3)C(=O)N12.CP.

What is the InChIKey of 2-[(Z)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-[[3-[[1-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-2-methoxycarbonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid;ethane;methylphosphane?

The InChIKey is HPKOAAYYUNFARM-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H35ClN8O10S2.C2H6.CH5P/c1-30(2,28(46)47)49-36-18(22-35-29(32)51-37-22)24(43)34-19-25(44)38-20(27(45)48-3)14(13-50-26(19)38)12-39(9-4-5-10-39)11-8-33-23(42)15-6-7-16(40)21(41)17(15)31;2*1-2/h6-7,19,26H,4-5,8-13H2,1-3H3,(H6-,32,33,34,35,36,37,40,41,42,43,46,47);1-2H3;2H2,1H3/p+1.

What are the key properties of 2-[(Z)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-[[3-[[1-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-2-methoxycarbonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid;ethane;methylphosphane?

2-[(Z)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-[[3-[[1-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-2-methoxycarbonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid;ethane;methylphosphane has a molecular weight of 846.35 g/mol, XLogP of 2.15, 13 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(Z)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-[[3-[[1-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-2-methoxycarbonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid;ethane;methylphosphane is sourced from PubChem (CID 143982898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).