3-[(3S,5S)-1-[(4-nitrophenyl)methoxycarbonyl]-5-[(3R)-3-[(4-nitrophenyl)methoxycarbonylamino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C32H32N6O12S — CID 175803732

About 3-[(3S,5S)-1-[(4-nitrophenyl)methoxycarbonyl]-5-[(3R)-3-[(4-nitrophenyl)methoxycarbonylamino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

3-[(3S,5S)-1-[(4-nitrophenyl)methoxycarbonyl]-5-[(3R)-3-[(4-nitrophenyl)methoxycarbonylamino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 175803732) has the molecular formula C32H32N6O12S and a molecular weight of 724.71 g/mol. Its IUPAC name is 3-[(3S,5S)-1-[(4-nitrophenyl)methoxycarbonyl]-5-[(3R)-3-[(4-nitrophenyl)methoxycarbonylamino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(3S,5S)-1-[(4-nitrophenyl)methoxycarbonyl]-5-[(3R)-3-[(4-nitrophenyl)methoxycarbonylamino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 175803732
• Molecular Formula: C32H32N6O12S
• Molecular Weight: 724.71 g/mol
• Exact Mass: 724.18
• IUPAC Name: 3-[(3S,5S)-1-[(4-nitrophenyl)methoxycarbonyl]-5-[(3R)-3-[(4-nitrophenyl)methoxycarbonylamino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: O=C(N[C@@H]1CCN(C(=O)[C@@H]2C[C@H](SC3=C(C(=O)O)N4C(=O)CC4C3)CN2C(=O)OCc2ccc([N+](=O)[O-])cc2)C1)OCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C32H32N6O12S/c39-27-12-23-11-26(28(30(41)42)36(23)27)51-24-13-25(35(15-24)32(44)50-17-19-3-7-22(8-4-19)38(47)48)29(40)34-10-9-20(14-34)33-31(43)49-16-18-1-5-21(6-2-18)37(45)46/h1-8,20,23-25H,9-17H2,(H,33,43)(H,41,42)/t20-,23?,24+,25+/m1/s1
• InChIKey: ACXIYOHNVHYSGO-YZMDZPLRSA-N
• XLogP: 3.14
• TPSA: 232.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.71
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'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 3-[(3S,5S)-1-[(4-nitrophenyl)methoxycarbonyl]-5-[(3R)-3-[(4-nitrophenyl)methoxycarbonylamino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The IUPAC name of 3-[(3S,5S)-1-[(4-nitrophenyl)methoxycarbonyl]-5-[(3R)-3-[(4-nitrophenyl)methoxycarbonylamino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 175803732) is 3-[(3S,5S)-1-[(4-nitrophenyl)methoxycarbonyl]-5-[(3R)-3-[(4-nitrophenyl)methoxycarbonylamino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

What is the SMILES notation for 3-[(3S,5S)-1-[(4-nitrophenyl)methoxycarbonyl]-5-[(3R)-3-[(4-nitrophenyl)methoxycarbonylamino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The canonical SMILES for 3-[(3S,5S)-1-[(4-nitrophenyl)methoxycarbonyl]-5-[(3R)-3-[(4-nitrophenyl)methoxycarbonylamino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is O=C(N[C@@H]1CCN(C(=O)[C@@H]2C[C@H](SC3=C(C(=O)O)N4C(=O)CC4C3)CN2C(=O)OCc2ccc([N+](=O)[O-])cc2)C1)OCc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of 3-[(3S,5S)-1-[(4-nitrophenyl)methoxycarbonyl]-5-[(3R)-3-[(4-nitrophenyl)methoxycarbonylamino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is ACXIYOHNVHYSGO-YZMDZPLRSA-N. The full InChI is InChI=1S/C32H32N6O12S/c39-27-12-23-11-26(28(30(41)42)36(23)27)51-24-13-25(35(15-24)32(44)50-17-19-3-7-22(8-4-19)38(47)48)29(40)34-10-9-20(14-34)33-31(43)49-16-18-1-5-21(6-2-18)37(45)46/h1-8,20,23-25H,9-17H2,(H,33,43)(H,41,42)/t20-,23?,24+,25+/m1/s1.

What are the key properties of 3-[(3S,5S)-1-[(4-nitrophenyl)methoxycarbonyl]-5-[(3R)-3-[(4-nitrophenyl)methoxycarbonylamino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

3-[(3S,5S)-1-[(4-nitrophenyl)methoxycarbonyl]-5-[(3R)-3-[(4-nitrophenyl)methoxycarbonylamino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 724.71 g/mol, XLogP of 3.14, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S,5S)-1-[(4-nitrophenyl)methoxycarbonyl]-5-[(3R)-3-[(4-nitrophenyl)methoxycarbonylamino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 175803732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).