(4-nitrobenzoyl) (4R,5S,6S)-3-[(3S)-5-[3-[[2-(1-aminoethylideneamino)acetyl]amino]pyrrolidine-1-carbonyl]-1-methylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C31H39N7O9S — CID 58620293

About (4-nitrobenzoyl) (4R,5S,6S)-3-[(3S)-5-[3-[[2-(1-aminoethylideneamino)acetyl]amino]pyrrolidine-1-carbonyl]-1-methylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

(4-nitrobenzoyl) (4R,5S,6S)-3-[(3S)-5-[3-[[2-(1-aminoethylideneamino)acetyl]amino]pyrrolidine-1-carbonyl]-1-methylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 58620293) has the molecular formula C31H39N7O9S and a molecular weight of 685.76 g/mol. Its IUPAC name is (4-nitrobenzoyl) (4R,5S,6S)-3-[(3S)-5-[3-[[2-(1-aminoethylideneamino)acetyl]amino]pyrrolidine-1-carbonyl]-1-methylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (4-nitrobenzoyl) (4R,5S,6S)-3-[(3S)-5-[3-[[2-(1-aminoethylideneamino)acetyl]amino]pyrrolidine-1-carbonyl]-1-methylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 58620293
• Molecular Formula: C31H39N7O9S
• Molecular Weight: 685.76 g/mol
• Exact Mass: 685.25
• IUPAC Name: (4-nitrobenzoyl) (4R,5S,6S)-3-[(3S)-5-[3-[[2-(1-aminoethylideneamino)acetyl]amino]pyrrolidine-1-carbonyl]-1-methylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: C/C(N)=N\CC(=O)NC1CCN(C(=O)C2C[C@H](SC3=C(C(=O)OC(=O)c4ccc([N+](=O)[O-])cc4)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)CN2C)C1
• InChI: InChI=1S/C31H39N7O9S/c1-15-25-24(16(2)39)29(42)37(25)26(31(44)47-30(43)18-5-7-20(8-6-18)38(45)46)27(15)48-21-11-22(35(4)14-21)28(41)36-10-9-19(13-36)34-23(40)12-33-17(3)32/h5-8,15-16,19,21-22,24-25,39H,9-14H2,1-4H3,(H2,32,33)(H,34,40)/t15-,16-,19?,21+,22?,24-,25-/m1/s1
• InChIKey: KTFPBUZOBWIIBQ-ZLTKMQDQSA-N
• XLogP: 0.25
• TPSA: 218.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.76
LogP ≤ 5	0.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-nitrobenzoyl) (4R,5S,6S)-3-[(3S)-5-[3-[[2-(1-aminoethylideneamino)acetyl]amino]pyrrolidine-1-carbonyl]-1-methylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of (4-nitrobenzoyl) (4R,5S,6S)-3-[(3S)-5-[3-[[2-(1-aminoethylideneamino)acetyl]amino]pyrrolidine-1-carbonyl]-1-methylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 58620293) is (4-nitrobenzoyl) (4R,5S,6S)-3-[(3S)-5-[3-[[2-(1-aminoethylideneamino)acetyl]amino]pyrrolidine-1-carbonyl]-1-methylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

What is the SMILES notation for (4-nitrobenzoyl) (4R,5S,6S)-3-[(3S)-5-[3-[[2-(1-aminoethylideneamino)acetyl]amino]pyrrolidine-1-carbonyl]-1-methylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The canonical SMILES for (4-nitrobenzoyl) (4R,5S,6S)-3-[(3S)-5-[3-[[2-(1-aminoethylideneamino)acetyl]amino]pyrrolidine-1-carbonyl]-1-methylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C/C(N)=N\CC(=O)NC1CCN(C(=O)C2C[C@H](SC3=C(C(=O)OC(=O)c4ccc([N+](=O)[O-])cc4)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)CN2C)C1.

What is the InChIKey of (4-nitrobenzoyl) (4R,5S,6S)-3-[(3S)-5-[3-[[2-(1-aminoethylideneamino)acetyl]amino]pyrrolidine-1-carbonyl]-1-methylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is KTFPBUZOBWIIBQ-ZLTKMQDQSA-N. The full InChI is InChI=1S/C31H39N7O9S/c1-15-25-24(16(2)39)29(42)37(25)26(31(44)47-30(43)18-5-7-20(8-6-18)38(45)46)27(15)48-21-11-22(35(4)14-21)28(41)36-10-9-19(13-36)34-23(40)12-33-17(3)32/h5-8,15-16,19,21-22,24-25,39H,9-14H2,1-4H3,(H2,32,33)(H,34,40)/t15-,16-,19?,21+,22?,24-,25-/m1/s1.

What are the key properties of (4-nitrobenzoyl) (4R,5S,6S)-3-[(3S)-5-[3-[[2-(1-aminoethylideneamino)acetyl]amino]pyrrolidine-1-carbonyl]-1-methylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

(4-nitrobenzoyl) (4R,5S,6S)-3-[(3S)-5-[3-[[2-(1-aminoethylideneamino)acetyl]amino]pyrrolidine-1-carbonyl]-1-methylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 685.76 g/mol, XLogP of 0.25, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrobenzoyl) (4R,5S,6S)-3-[(3S)-5-[3-[[2-(1-aminoethylideneamino)acetyl]amino]pyrrolidine-1-carbonyl]-1-methylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 58620293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).