sodium (2S,5R,6R)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[1-[(4-nitrophenyl)methoxycarbonyl]cyclohexyl]oxyiminoacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C27H29N6NaO9S2 — CID 88628025

About sodium (2S,5R,6R)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[1-[(4-nitrophenyl)methoxycarbonyl]cyclohexyl]oxyiminoacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

sodium (2S,5R,6R)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[1-[(4-nitrophenyl)methoxycarbonyl]cyclohexyl]oxyiminoacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 88628025) has the molecular formula C27H29N6NaO9S2 and a molecular weight of 668.69 g/mol. Its IUPAC name is sodium (2S,5R,6R)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[1-[(4-nitrophenyl)methoxycarbonyl]cyclohexyl]oxyiminoacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: sodium (2S,5R,6R)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[1-[(4-nitrophenyl)methoxycarbonyl]cyclohexyl]oxyiminoacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 88628025
• Molecular Formula: C27H29N6NaO9S2
• Molecular Weight: 668.69 g/mol
• Exact Mass: 668.13
• IUPAC Name: sodium (2S,5R,6R)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[1-[(4-nitrophenyl)methoxycarbonyl]cyclohexyl]oxyiminoacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: CC1(C)S[C@@H]2[C@H](NC(=O)/C(=N\OC3(C(=O)OCc4ccc([N+](=O)[O-])cc4)CCCCC3)c3csc(N)n3)C(=O)N2[C@H]1C(=O)[O-].[Na+]
• InChI: InChI=1S/C27H30N6O9S2.Na/c1-26(2)19(23(36)37)32-21(35)18(22(32)44-26)30-20(34)17(16-13-43-25(28)29-16)31-42-27(10-4-3-5-11-27)24(38)41-12-14-6-8-15(9-7-14)33(39)40;/h6-9,13,18-19,22H,3-5,10-12H2,1-2H3,(H2,28,29)(H,30,34)(H,36,37);/q;+1/p-1/b31-17-;/t18-,19+,22-;/m1./s1
• InChIKey: KOCVSHHXYDAIDE-UMCFSGHRSA-M
• XLogP: -1.90
• TPSA: 219.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.69
LogP ≤ 5	-1.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium (2S,5R,6R)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[1-[(4-nitrophenyl)methoxycarbonyl]cyclohexyl]oxyiminoacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The IUPAC name of sodium (2S,5R,6R)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[1-[(4-nitrophenyl)methoxycarbonyl]cyclohexyl]oxyiminoacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 88628025) is sodium (2S,5R,6R)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[1-[(4-nitrophenyl)methoxycarbonyl]cyclohexyl]oxyiminoacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

What is the SMILES notation for sodium (2S,5R,6R)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[1-[(4-nitrophenyl)methoxycarbonyl]cyclohexyl]oxyiminoacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The canonical SMILES for sodium (2S,5R,6R)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[1-[(4-nitrophenyl)methoxycarbonyl]cyclohexyl]oxyiminoacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC1(C)S[C@@H]2[C@H](NC(=O)/C(=N\OC3(C(=O)OCc4ccc([N+](=O)[O-])cc4)CCCCC3)c3csc(N)n3)C(=O)N2[C@H]1C(=O)[O-].[Na+].

What is the InChIKey of sodium (2S,5R,6R)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[1-[(4-nitrophenyl)methoxycarbonyl]cyclohexyl]oxyiminoacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The InChIKey is KOCVSHHXYDAIDE-UMCFSGHRSA-M. The full InChI is InChI=1S/C27H30N6O9S2.Na/c1-26(2)19(23(36)37)32-21(35)18(22(32)44-26)30-20(34)17(16-13-43-25(28)29-16)31-42-27(10-4-3-5-11-27)24(38)41-12-14-6-8-15(9-7-14)33(39)40;/h6-9,13,18-19,22H,3-5,10-12H2,1-2H3,(H2,28,29)(H,30,34)(H,36,37);/q;+1/p-1/b31-17-;/t18-,19+,22-;/m1./s1.

What are the key properties of sodium (2S,5R,6R)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[1-[(4-nitrophenyl)methoxycarbonyl]cyclohexyl]oxyiminoacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

sodium (2S,5R,6R)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[1-[(4-nitrophenyl)methoxycarbonyl]cyclohexyl]oxyiminoacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 668.69 g/mol, XLogP of -1.90, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (2S,5R,6R)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[1-[(4-nitrophenyl)methoxycarbonyl]cyclohexyl]oxyiminoacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 88628025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).