[(5S)-5-amino-6-[[4-[(Z)-C-[[(6R,7R)-2-(2,2-dimethylpropanoyloxymethoxycarbonyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]carbamoyl]-N-methoxycarbonimidoyl]-1,3-thiazol-2-yl]amino]-6-oxohexyl]azanium chloride

C25H36ClN7O8S2 — CID 10651976

About [(5S)-5-amino-6-[[4-[(Z)-C-[[(6R,7R)-2-(2,2-dimethylpropanoyloxymethoxycarbonyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]carbamoyl]-N-methoxycarbonimidoyl]-1,3-thiazol-2-yl]amino]-6-oxohexyl]azanium chloride

[(5S)-5-amino-6-[[4-[(Z)-C-[[(6R,7R)-2-(2,2-dimethylpropanoyloxymethoxycarbonyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]carbamoyl]-N-methoxycarbonimidoyl]-1,3-thiazol-2-yl]amino]-6-oxohexyl]azanium chloride (PubChem CID 10651976) has the molecular formula C25H36ClN7O8S2 and a molecular weight of 662.19 g/mol. Its IUPAC name is [(5S)-5-amino-6-[[4-[(Z)-C-[[(6R,7R)-2-(2,2-dimethylpropanoyloxymethoxycarbonyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]carbamoyl]-N-methoxycarbonimidoyl]-1,3-thiazol-2-yl]amino]-6-oxohexyl]azanium chloride.

Molecular Properties

• Compound Name: [(5S)-5-amino-6-[[4-[(Z)-C-[[(6R,7R)-2-(2,2-dimethylpropanoyloxymethoxycarbonyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]carbamoyl]-N-methoxycarbonimidoyl]-1,3-thiazol-2-yl]amino]-6-oxohexyl]azanium chloride
• PubChem CID: 10651976
• Molecular Formula: C25H36ClN7O8S2
• Molecular Weight: 662.19 g/mol
• Exact Mass: 661.18
• IUPAC Name: [(5S)-5-amino-6-[[4-[(Z)-C-[[(6R,7R)-2-(2,2-dimethylpropanoyloxymethoxycarbonyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]carbamoyl]-N-methoxycarbonimidoyl]-1,3-thiazol-2-yl]amino]-6-oxohexyl]azanium chloride
• SMILES: CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=CCS[C@H]12)c1csc(NC(=O)[C@@H](N)CCCC[NH3+])n1.[Cl-]
• InChI: InChI=1S/C25H35N7O8S2.ClH/c1-25(2,3)23(37)40-12-39-22(36)15-8-10-41-21-17(20(35)32(15)21)29-19(34)16(31-38-4)14-11-42-24(28-14)30-18(33)13(27)7-5-6-9-26;/h8,11,13,17,21H,5-7,9-10,12,26-27H2,1-4H3,(H,29,34)(H,28,30,33);1H/b31-16-;/t13-,17+,21+;/m0./s1
• InChIKey: WBLFPLUCDDAQIA-BDOLLWFXSA-N
• XLogP: -3.45
• TPSA: 219.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.19
LogP ≤ 5	-3.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 [(5S)-5-amino-6-[[4-[(Z)-C-[[(6R,7R)-2-(2,2-dimethylpropanoyloxymethoxycarbonyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]carbamoyl]-N-methoxycarbonimidoyl]-1,3-thiazol-2-yl]amino]-6-oxohexyl]azanium chloride?

The IUPAC name of [(5S)-5-amino-6-[[4-[(Z)-C-[[(6R,7R)-2-(2,2-dimethylpropanoyloxymethoxycarbonyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]carbamoyl]-N-methoxycarbonimidoyl]-1,3-thiazol-2-yl]amino]-6-oxohexyl]azanium chloride (CID 10651976) is [(5S)-5-amino-6-[[4-[(Z)-C-[[(6R,7R)-2-(2,2-dimethylpropanoyloxymethoxycarbonyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]carbamoyl]-N-methoxycarbonimidoyl]-1,3-thiazol-2-yl]amino]-6-oxohexyl]azanium chloride.

What is the SMILES notation for [(5S)-5-amino-6-[[4-[(Z)-C-[[(6R,7R)-2-(2,2-dimethylpropanoyloxymethoxycarbonyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]carbamoyl]-N-methoxycarbonimidoyl]-1,3-thiazol-2-yl]amino]-6-oxohexyl]azanium chloride?

The canonical SMILES for [(5S)-5-amino-6-[[4-[(Z)-C-[[(6R,7R)-2-(2,2-dimethylpropanoyloxymethoxycarbonyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]carbamoyl]-N-methoxycarbonimidoyl]-1,3-thiazol-2-yl]amino]-6-oxohexyl]azanium chloride is CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=CCS[C@H]12)c1csc(NC(=O)[C@@H](N)CCCC[NH3+])n1.[Cl-].

What is the InChIKey of [(5S)-5-amino-6-[[4-[(Z)-C-[[(6R,7R)-2-(2,2-dimethylpropanoyloxymethoxycarbonyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]carbamoyl]-N-methoxycarbonimidoyl]-1,3-thiazol-2-yl]amino]-6-oxohexyl]azanium chloride?

The InChIKey is WBLFPLUCDDAQIA-BDOLLWFXSA-N. The full InChI is InChI=1S/C25H35N7O8S2.ClH/c1-25(2,3)23(37)40-12-39-22(36)15-8-10-41-21-17(20(35)32(15)21)29-19(34)16(31-38-4)14-11-42-24(28-14)30-18(33)13(27)7-5-6-9-26;/h8,11,13,17,21H,5-7,9-10,12,26-27H2,1-4H3,(H,29,34)(H,28,30,33);1H/b31-16-;/t13-,17+,21+;/m0./s1.

What are the key properties of [(5S)-5-amino-6-[[4-[(Z)-C-[[(6R,7R)-2-(2,2-dimethylpropanoyloxymethoxycarbonyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]carbamoyl]-N-methoxycarbonimidoyl]-1,3-thiazol-2-yl]amino]-6-oxohexyl]azanium chloride?

[(5S)-5-amino-6-[[4-[(Z)-C-[[(6R,7R)-2-(2,2-dimethylpropanoyloxymethoxycarbonyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]carbamoyl]-N-methoxycarbonimidoyl]-1,3-thiazol-2-yl]amino]-6-oxohexyl]azanium chloride has a molecular weight of 662.19 g/mol, XLogP of -3.45, 13 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(5S)-5-amino-6-[[4-[(Z)-C-[[(6R,7R)-2-(2,2-dimethylpropanoyloxymethoxycarbonyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]carbamoyl]-N-methoxycarbonimidoyl]-1,3-thiazol-2-yl]amino]-6-oxohexyl]azanium chloride is sourced from PubChem (CID 10651976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).