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

C37H44ClN7O8S2 — CID 10557371

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

[(5S)-6-[[4-[(Z)-C-[[(6R,7R)-2-benzhydryloxycarbonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]carbamoyl]-N-methoxycarbonimidoyl]-1,3-thiazol-2-yl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]azanium chloride (PubChem CID 10557371) has the molecular formula C37H44ClN7O8S2 and a molecular weight of 814.39 g/mol. Its IUPAC name is [(5S)-6-[[4-[(Z)-C-[[(6R,7R)-2-benzhydryloxycarbonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]carbamoyl]-N-methoxycarbonimidoyl]-1,3-thiazol-2-yl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]azanium chloride.

Molecular Properties

• Compound Name: [(5S)-6-[[4-[(Z)-C-[[(6R,7R)-2-benzhydryloxycarbonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]carbamoyl]-N-methoxycarbonimidoyl]-1,3-thiazol-2-yl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]azanium chloride
• PubChem CID: 10557371
• Molecular Formula: C37H44ClN7O8S2
• Molecular Weight: 814.39 g/mol
• Exact Mass: 813.24
• IUPAC Name: [(5S)-6-[[4-[(Z)-C-[[(6R,7R)-2-benzhydryloxycarbonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]carbamoyl]-N-methoxycarbonimidoyl]-1,3-thiazol-2-yl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]azanium chloride
• SMILES: CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=CCS[C@H]12)c1csc(NC(=O)[C@H](CCCC[NH3+])NC(=O)OC(C)(C)C)n1.[Cl-]
• InChI: InChI=1S/C37H43N7O8S2.ClH/c1-37(2,3)52-36(49)40-24(17-11-12-19-38)30(45)42-35-39-25(21-54-35)27(43-50-4)31(46)41-28-32(47)44-26(18-20-53-33(28)44)34(48)51-29(22-13-7-5-8-14-22)23-15-9-6-10-16-23;/h5-10,13-16,18,21,24,28-29,33H,11-12,17,19-20,38H2,1-4H3,(H,40,49)(H,41,46)(H,39,42,45);1H/b43-27-;/t24-,28+,33+;/m0./s1
• InChIKey: LEBPAPQAXKDCNC-OIUODJDGSA-N
• XLogP: 0.36
• TPSA: 205.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.39
LogP ≤ 5	0.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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)-6-[[4-[(Z)-C-[[(6R,7R)-2-benzhydryloxycarbonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]carbamoyl]-N-methoxycarbonimidoyl]-1,3-thiazol-2-yl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]azanium chloride?

The IUPAC name of [(5S)-6-[[4-[(Z)-C-[[(6R,7R)-2-benzhydryloxycarbonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]carbamoyl]-N-methoxycarbonimidoyl]-1,3-thiazol-2-yl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]azanium chloride (CID 10557371) is [(5S)-6-[[4-[(Z)-C-[[(6R,7R)-2-benzhydryloxycarbonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]carbamoyl]-N-methoxycarbonimidoyl]-1,3-thiazol-2-yl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]azanium chloride.

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

The canonical SMILES for [(5S)-6-[[4-[(Z)-C-[[(6R,7R)-2-benzhydryloxycarbonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]carbamoyl]-N-methoxycarbonimidoyl]-1,3-thiazol-2-yl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]azanium chloride is CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=CCS[C@H]12)c1csc(NC(=O)[C@H](CCCC[NH3+])NC(=O)OC(C)(C)C)n1.[Cl-].

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

The InChIKey is LEBPAPQAXKDCNC-OIUODJDGSA-N. The full InChI is InChI=1S/C37H43N7O8S2.ClH/c1-37(2,3)52-36(49)40-24(17-11-12-19-38)30(45)42-35-39-25(21-54-35)27(43-50-4)31(46)41-28-32(47)44-26(18-20-53-33(28)44)34(48)51-29(22-13-7-5-8-14-22)23-15-9-6-10-16-23;/h5-10,13-16,18,21,24,28-29,33H,11-12,17,19-20,38H2,1-4H3,(H,40,49)(H,41,46)(H,39,42,45);1H/b43-27-;/t24-,28+,33+;/m0./s1.

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

[(5S)-6-[[4-[(Z)-C-[[(6R,7R)-2-benzhydryloxycarbonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]carbamoyl]-N-methoxycarbonimidoyl]-1,3-thiazol-2-yl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]azanium chloride has a molecular weight of 814.39 g/mol, XLogP of 0.36, 15 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(5S)-6-[[4-[(Z)-C-[[(6R,7R)-2-benzhydryloxycarbonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]carbamoyl]-N-methoxycarbonimidoyl]-1,3-thiazol-2-yl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]azanium chloride is sourced from PubChem (CID 10557371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).