(4-nitrobenzoyl) (4S,5R,6R)-3-[[2-[bis[(4-nitrobenzoyl)oxycarbonylamino]methylideneamino]ethyl-methylamino]methyl]-4-methyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C39H36N8O16 — CID 59215744

About (4-nitrobenzoyl) (4S,5R,6R)-3-[[2-[bis[(4-nitrobenzoyl)oxycarbonylamino]methylideneamino]ethyl-methylamino]methyl]-4-methyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

(4-nitrobenzoyl) (4S,5R,6R)-3-[[2-[bis[(4-nitrobenzoyl)oxycarbonylamino]methylideneamino]ethyl-methylamino]methyl]-4-methyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 59215744) has the molecular formula C39H36N8O16 and a molecular weight of 872.76 g/mol. Its IUPAC name is (4-nitrobenzoyl) (4S,5R,6R)-3-[[2-[bis[(4-nitrobenzoyl)oxycarbonylamino]methylideneamino]ethyl-methylamino]methyl]-4-methyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (4-nitrobenzoyl) (4S,5R,6R)-3-[[2-[bis[(4-nitrobenzoyl)oxycarbonylamino]methylideneamino]ethyl-methylamino]methyl]-4-methyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 59215744
• Molecular Formula: C39H36N8O16
• Molecular Weight: 872.76 g/mol
• Exact Mass: 872.22
• IUPAC Name: (4-nitrobenzoyl) (4S,5R,6R)-3-[[2-[bis[(4-nitrobenzoyl)oxycarbonylamino]methylideneamino]ethyl-methylamino]methyl]-4-methyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: CC(C)[C@H]1C(=O)N2C(C(=O)OC(=O)c3ccc([N+](=O)[O-])cc3)=C(CN(C)CCN=C(NC(=O)OC(=O)c3ccc([N+](=O)[O-])cc3)NC(=O)OC(=O)c3ccc([N+](=O)[O-])cc3)[C@H](C)[C@H]12
• InChI: InChI=1S/C39H36N8O16/c1-20(2)29-30-21(3)28(31(44(30)32(29)48)36(52)61-33(49)22-5-11-25(12-6-22)45(55)56)19-43(4)18-17-40-37(41-38(53)62-34(50)23-7-13-26(14-8-23)46(57)58)42-39(54)63-35(51)24-9-15-27(16-10-24)47(59)60/h5-16,20-21,29-30H,17-19H2,1-4H3,(H2,40,41,42,53,54)/t21-,29+,30+/m0/s1
• InChIKey: STQSOGHLPWYWEE-AUMPPRDSSA-N
• XLogP: 3.90
• TPSA: 319.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	872.76
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-nitrobenzoyl) (4S,5R,6R)-3-[[2-[bis[(4-nitrobenzoyl)oxycarbonylamino]methylideneamino]ethyl-methylamino]methyl]-4-methyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of (4-nitrobenzoyl) (4S,5R,6R)-3-[[2-[bis[(4-nitrobenzoyl)oxycarbonylamino]methylideneamino]ethyl-methylamino]methyl]-4-methyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 59215744) is (4-nitrobenzoyl) (4S,5R,6R)-3-[[2-[bis[(4-nitrobenzoyl)oxycarbonylamino]methylideneamino]ethyl-methylamino]methyl]-4-methyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

What is the SMILES notation for (4-nitrobenzoyl) (4S,5R,6R)-3-[[2-[bis[(4-nitrobenzoyl)oxycarbonylamino]methylideneamino]ethyl-methylamino]methyl]-4-methyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The canonical SMILES for (4-nitrobenzoyl) (4S,5R,6R)-3-[[2-[bis[(4-nitrobenzoyl)oxycarbonylamino]methylideneamino]ethyl-methylamino]methyl]-4-methyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CC(C)[C@H]1C(=O)N2C(C(=O)OC(=O)c3ccc([N+](=O)[O-])cc3)=C(CN(C)CCN=C(NC(=O)OC(=O)c3ccc([N+](=O)[O-])cc3)NC(=O)OC(=O)c3ccc([N+](=O)[O-])cc3)[C@H](C)[C@H]12.

What is the InChIKey of (4-nitrobenzoyl) (4S,5R,6R)-3-[[2-[bis[(4-nitrobenzoyl)oxycarbonylamino]methylideneamino]ethyl-methylamino]methyl]-4-methyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is STQSOGHLPWYWEE-AUMPPRDSSA-N. The full InChI is InChI=1S/C39H36N8O16/c1-20(2)29-30-21(3)28(31(44(30)32(29)48)36(52)61-33(49)22-5-11-25(12-6-22)45(55)56)19-43(4)18-17-40-37(41-38(53)62-34(50)23-7-13-26(14-8-23)46(57)58)42-39(54)63-35(51)24-9-15-27(16-10-24)47(59)60/h5-16,20-21,29-30H,17-19H2,1-4H3,(H2,40,41,42,53,54)/t21-,29+,30+/m0/s1.

What are the key properties of (4-nitrobenzoyl) (4S,5R,6R)-3-[[2-[bis[(4-nitrobenzoyl)oxycarbonylamino]methylideneamino]ethyl-methylamino]methyl]-4-methyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

(4-nitrobenzoyl) (4S,5R,6R)-3-[[2-[bis[(4-nitrobenzoyl)oxycarbonylamino]methylideneamino]ethyl-methylamino]methyl]-4-methyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 872.76 g/mol, XLogP of 3.90, 13 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrobenzoyl) (4S,5R,6R)-3-[[2-[bis[(4-nitrobenzoyl)oxycarbonylamino]methylideneamino]ethyl-methylamino]methyl]-4-methyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 59215744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).