sodium 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(4S,6R,7R)-2-carboxy-3-[[1-[2-[(5-chloro-6,7-dihydroxy-1-methyl-4-oxoquinoline-3-carbonyl)amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate

C35H39ClN8NaO11S2+ — CID 172928531

About sodium 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(4S,6R,7R)-2-carboxy-3-[[1-[2-[(5-chloro-6,7-dihydroxy-1-methyl-4-oxoquinoline-3-carbonyl)amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-4-methyl-8-oxo-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-1,3-thiazol-4-yl)-2-[[(4S,6R,7R)-2-carboxy-3-[[1-[2-[(5-chloro-6,7-dihydroxy-1-methyl-4-oxoquinoline-3-carbonyl)amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate (PubChem CID 172928531) has the molecular formula C35H39ClN8NaO11S2+ and a molecular weight of 870.32 g/mol. Its IUPAC name is sodium 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(4S,6R,7R)-2-carboxy-3-[[1-[2-[(5-chloro-6,7-dihydroxy-1-methyl-4-oxoquinoline-3-carbonyl)amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-4-methyl-8-oxo-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-1,3-thiazol-4-yl)-2-[[(4S,6R,7R)-2-carboxy-3-[[1-[2-[(5-chloro-6,7-dihydroxy-1-methyl-4-oxoquinoline-3-carbonyl)amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate
• PubChem CID: 172928531
• Molecular Formula: C35H39ClN8NaO11S2+
• Molecular Weight: 870.32 g/mol
• Exact Mass: 869.18
• IUPAC Name: sodium 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(4S,6R,7R)-2-carboxy-3-[[1-[2-[(5-chloro-6,7-dihydroxy-1-methyl-4-oxoquinoline-3-carbonyl)amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate
• SMILES: C[C@@H]1S[C@@H]2[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)n3)C(=O)N2C(C(=O)O)=C1C[N+]1(CCNC(=O)c2cn(C)c3cc(O)c(O)c(Cl)c3c2=O)CCCC1.[Na+]
• InChI: InChI=1S/C35H39ClN8O11S2.Na/c1-15-17(13-44(8-5-6-9-44)10-7-38-28(48)16-12-42(4)19-11-20(45)27(47)22(36)21(19)26(16)46)25(32(51)52)43-30(50)24(31(43)57-15)40-29(49)23(18-14-56-34(37)39-18)41-55-35(2,3)33(53)54;/h11-12,14-15,24,31H,5-10,13H2,1-4H3,(H7-,37,38,39,40,41,45,46,47,48,49,51,52,53,54);/q;+1/t15-,24+,31+;/m0./s1
• InChIKey: PUMDQVWQOGCKDU-SKGBYVPRSA-N
• XLogP: -2.94
• TPSA: 278.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	870.32
LogP ≤ 5	-2.94
H-Bond Donors ≤ 5	6
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-1,3-thiazol-4-yl)-2-[[(4S,6R,7R)-2-carboxy-3-[[1-[2-[(5-chloro-6,7-dihydroxy-1-methyl-4-oxoquinoline-3-carbonyl)amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-4-methyl-8-oxo-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-1,3-thiazol-4-yl)-2-[[(4S,6R,7R)-2-carboxy-3-[[1-[2-[(5-chloro-6,7-dihydroxy-1-methyl-4-oxoquinoline-3-carbonyl)amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate (CID 172928531) is sodium 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(4S,6R,7R)-2-carboxy-3-[[1-[2-[(5-chloro-6,7-dihydroxy-1-methyl-4-oxoquinoline-3-carbonyl)amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-4-methyl-8-oxo-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-1,3-thiazol-4-yl)-2-[[(4S,6R,7R)-2-carboxy-3-[[1-[2-[(5-chloro-6,7-dihydroxy-1-methyl-4-oxoquinoline-3-carbonyl)amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-4-methyl-8-oxo-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-1,3-thiazol-4-yl)-2-[[(4S,6R,7R)-2-carboxy-3-[[1-[2-[(5-chloro-6,7-dihydroxy-1-methyl-4-oxoquinoline-3-carbonyl)amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate is C[C@@H]1S[C@@H]2[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)n3)C(=O)N2C(C(=O)O)=C1C[N+]1(CCNC(=O)c2cn(C)c3cc(O)c(O)c(Cl)c3c2=O)CCCC1.[Na+].

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

The InChIKey is PUMDQVWQOGCKDU-SKGBYVPRSA-N. The full InChI is InChI=1S/C35H39ClN8O11S2.Na/c1-15-17(13-44(8-5-6-9-44)10-7-38-28(48)16-12-42(4)19-11-20(45)27(47)22(36)21(19)26(16)46)25(32(51)52)43-30(50)24(31(43)57-15)40-29(49)23(18-14-56-34(37)39-18)41-55-35(2,3)33(53)54;/h11-12,14-15,24,31H,5-10,13H2,1-4H3,(H7-,37,38,39,40,41,45,46,47,48,49,51,52,53,54);/q;+1/t15-,24+,31+;/m0./s1.

What are the key properties of sodium 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(4S,6R,7R)-2-carboxy-3-[[1-[2-[(5-chloro-6,7-dihydroxy-1-methyl-4-oxoquinoline-3-carbonyl)amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-4-methyl-8-oxo-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-1,3-thiazol-4-yl)-2-[[(4S,6R,7R)-2-carboxy-3-[[1-[2-[(5-chloro-6,7-dihydroxy-1-methyl-4-oxoquinoline-3-carbonyl)amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate has a molecular weight of 870.32 g/mol, XLogP of -2.94, 13 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(4S,6R,7R)-2-carboxy-3-[[1-[2-[(5-chloro-6,7-dihydroxy-1-methyl-4-oxoquinoline-3-carbonyl)amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate is sourced from PubChem (CID 172928531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).