sodium 2-[(Z)-[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[[(6R,7R)-3-[[1-[2-[(3-fluoro-4,5-dihydroxybenzoyl)amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate

C30H32ClFN11NaO8S2 — CID 70674323

About sodium 2-[(Z)-[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[[(6R,7R)-3-[[1-[2-[(3-fluoro-4,5-dihydroxybenzoyl)amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate

sodium 2-[(Z)-[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[[(6R,7R)-3-[[1-[2-[(3-fluoro-4,5-dihydroxybenzoyl)amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate (PubChem CID 70674323) has the molecular formula C30H32ClFN11NaO8S2 and a molecular weight of 816.23 g/mol. Its IUPAC name is sodium 2-[(Z)-[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[[(6R,7R)-3-[[1-[2-[(3-fluoro-4,5-dihydroxybenzoyl)amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate.

Molecular Properties

• Compound Name: sodium 2-[(Z)-[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[[(6R,7R)-3-[[1-[2-[(3-fluoro-4,5-dihydroxybenzoyl)amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate
• PubChem CID: 70674323
• Molecular Formula: C30H32ClFN11NaO8S2
• Molecular Weight: 816.23 g/mol
• Exact Mass: 815.14
• IUPAC Name: sodium 2-[(Z)-[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[[(6R,7R)-3-[[1-[2-[(3-fluoro-4,5-dihydroxybenzoyl)amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate
• SMILES: CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(c3nnn[n-]3)=C(C[N+]3(CCNC(=O)c4cc(O)c(O)c(F)c4)CCCC3)CS[C@H]12)c1nc(N)sc1Cl)C(=O)[O-].[Na+]
• InChI: InChI=1S/C30H33ClFN11O8S2.Na/c1-30(2,28(49)50)51-39-18(17-22(31)53-29(33)36-17)25(47)35-19-26(48)42-20(23-37-40-41-38-23)14(12-52-27(19)42)11-43(6-3-4-7-43)8-5-34-24(46)13-9-15(32)21(45)16(44)10-13;/h9-10,19,27H,3-8,11-12H2,1-2H3,(H7-,33,34,35,36,37,38,39,40,41,44,45,46,47,49,50);/q;+1/p-1/t19-,27-;/m1./s1
• InChIKey: PPXSESNQPARIFM-HQCKUGCDSA-M
• XLogP: -3.82
• TPSA: 272.37 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.23
LogP ≤ 5	-3.82
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium 2-[(Z)-[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[[(6R,7R)-3-[[1-[2-[(3-fluoro-4,5-dihydroxybenzoyl)amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate?

The IUPAC name of sodium 2-[(Z)-[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[[(6R,7R)-3-[[1-[2-[(3-fluoro-4,5-dihydroxybenzoyl)amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate (CID 70674323) is sodium 2-[(Z)-[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[[(6R,7R)-3-[[1-[2-[(3-fluoro-4,5-dihydroxybenzoyl)amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate.

What is the SMILES notation for sodium 2-[(Z)-[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[[(6R,7R)-3-[[1-[2-[(3-fluoro-4,5-dihydroxybenzoyl)amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate?

The canonical SMILES for sodium 2-[(Z)-[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[[(6R,7R)-3-[[1-[2-[(3-fluoro-4,5-dihydroxybenzoyl)amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate is CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(c3nnn[n-]3)=C(C[N+]3(CCNC(=O)c4cc(O)c(O)c(F)c4)CCCC3)CS[C@H]12)c1nc(N)sc1Cl)C(=O)[O-].[Na+].

What is the InChIKey of sodium 2-[(Z)-[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[[(6R,7R)-3-[[1-[2-[(3-fluoro-4,5-dihydroxybenzoyl)amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate?

The InChIKey is PPXSESNQPARIFM-HQCKUGCDSA-M. The full InChI is InChI=1S/C30H33ClFN11O8S2.Na/c1-30(2,28(49)50)51-39-18(17-22(31)53-29(33)36-17)25(47)35-19-26(48)42-20(23-37-40-41-38-23)14(12-52-27(19)42)11-43(6-3-4-7-43)8-5-34-24(46)13-9-15(32)21(45)16(44)10-13;/h9-10,19,27H,3-8,11-12H2,1-2H3,(H7-,33,34,35,36,37,38,39,40,41,44,45,46,47,49,50);/q;+1/p-1/t19-,27-;/m1./s1.

What are the key properties of sodium 2-[(Z)-[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[[(6R,7R)-3-[[1-[2-[(3-fluoro-4,5-dihydroxybenzoyl)amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate?

sodium 2-[(Z)-[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[[(6R,7R)-3-[[1-[2-[(3-fluoro-4,5-dihydroxybenzoyl)amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate has a molecular weight of 816.23 g/mol, XLogP of -3.82, 13 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 2-[(Z)-[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[[(6R,7R)-3-[[1-[2-[(3-fluoro-4,5-dihydroxybenzoyl)amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate is sourced from PubChem (CID 70674323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).