benzyl (5R,6S,7S)-4-diazo-3-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylsulfanyl]-7-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C34H30N6O13S2 — CID 54471812

About benzyl (5R,6S,7S)-4-diazo-3-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylsulfanyl]-7-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzyl (5R,6S,7S)-4-diazo-3-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylsulfanyl]-7-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 54471812) has the molecular formula C34H30N6O13S2 and a molecular weight of 794.78 g/mol. Its IUPAC name is benzyl (5R,6S,7S)-4-diazo-3-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylsulfanyl]-7-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzyl (5R,6S,7S)-4-diazo-3-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylsulfanyl]-7-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 54471812
• Molecular Formula: C34H30N6O13S2
• Molecular Weight: 794.78 g/mol
• Exact Mass: 794.13
• IUPAC Name: benzyl (5R,6S,7S)-4-diazo-3-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylsulfanyl]-7-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC(OC(=O)OCc1ccc([N+](=O)[O-])cc1)[C@H]1C(=O)N2C(C(=O)OCc3ccccc3)=C(SCCNC(=O)OCc3ccc([N+](=O)[O-])cc3)C(=[N+]=[N-])[S@](=O)[C@@H]12
• InChI: InChI=1S/C34H30N6O13S2/c1-20(53-34(44)52-19-23-9-13-25(14-10-23)40(47)48)26-30(41)38-27(32(42)50-17-21-5-3-2-4-6-21)28(29(37-35)55(49)31(26)38)54-16-15-36-33(43)51-18-22-7-11-24(12-8-22)39(45)46/h2-14,20,26,31H,15-19H2,1H3,(H,36,43)/t20?,26-,31-,55-/m0/s1
• InChIKey: XIWRALLUSWXVLK-UDRGXIJKSA-N
• XLogP: 4.33
• TPSA: 260.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.78
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (5R,6S,7S)-4-diazo-3-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylsulfanyl]-7-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzyl (5R,6S,7S)-4-diazo-3-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylsulfanyl]-7-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 54471812) is benzyl (5R,6S,7S)-4-diazo-3-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylsulfanyl]-7-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzyl (5R,6S,7S)-4-diazo-3-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylsulfanyl]-7-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzyl (5R,6S,7S)-4-diazo-3-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylsulfanyl]-7-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(OC(=O)OCc1ccc([N+](=O)[O-])cc1)[C@H]1C(=O)N2C(C(=O)OCc3ccccc3)=C(SCCNC(=O)OCc3ccc([N+](=O)[O-])cc3)C(=[N+]=[N-])[S@](=O)[C@@H]12.

What is the InChIKey of benzyl (5R,6S,7S)-4-diazo-3-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylsulfanyl]-7-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is XIWRALLUSWXVLK-UDRGXIJKSA-N. The full InChI is InChI=1S/C34H30N6O13S2/c1-20(53-34(44)52-19-23-9-13-25(14-10-23)40(47)48)26-30(41)38-27(32(42)50-17-21-5-3-2-4-6-21)28(29(37-35)55(49)31(26)38)54-16-15-36-33(43)51-18-22-7-11-24(12-8-22)39(45)46/h2-14,20,26,31H,15-19H2,1H3,(H,36,43)/t20?,26-,31-,55-/m0/s1.

What are the key properties of benzyl (5R,6S,7S)-4-diazo-3-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylsulfanyl]-7-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzyl (5R,6S,7S)-4-diazo-3-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylsulfanyl]-7-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 794.78 g/mol, XLogP of 4.33, 15 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (5R,6S,7S)-4-diazo-3-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylsulfanyl]-7-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 54471812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).