(4R,5S,6S)-6-(1-hydroxyethyl)-4-methyl-3-[(3S)-5-[(2-methyl-2-methylsulfonylhydrazinyl)methylidene]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanyl-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C32H36N6O12S2 — CID 57240821

About (4R,5S,6S)-6-(1-hydroxyethyl)-4-methyl-3-[(3S)-5-[(2-methyl-2-methylsulfonylhydrazinyl)methylidene]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanyl-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(4R,5S,6S)-6-(1-hydroxyethyl)-4-methyl-3-[(3S)-5-[(2-methyl-2-methylsulfonylhydrazinyl)methylidene]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanyl-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 57240821) has the molecular formula C32H36N6O12S2 and a molecular weight of 760.80 g/mol. Its IUPAC name is (4R,5S,6S)-6-(1-hydroxyethyl)-4-methyl-3-[(3S)-5-[(2-methyl-2-methylsulfonylhydrazinyl)methylidene]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanyl-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (4R,5S,6S)-6-(1-hydroxyethyl)-4-methyl-3-[(3S)-5-[(2-methyl-2-methylsulfonylhydrazinyl)methylidene]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanyl-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 57240821
• Molecular Formula: C32H36N6O12S2
• Molecular Weight: 760.80 g/mol
• Exact Mass: 760.18
• IUPAC Name: (4R,5S,6S)-6-(1-hydroxyethyl)-4-methyl-3-[(3S)-5-[(2-methyl-2-methylsulfonylhydrazinyl)methylidene]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanyl-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: CC(O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@H]3CC(=CNN(C)S(C)(=O)=O)N(C(=O)OCc4ccc([N+](=O)[O-])cc4)C3)[C@](C)(Cc3ccc([N+](=O)[O-])cc3)[C@H]12
• InChI: InChI=1S/C32H36N6O12S2/c1-18(39)25-27-32(2,14-19-5-9-21(10-6-19)37(44)45)28(26(30(41)42)36(27)29(25)40)51-24-13-23(15-33-34(3)52(4,48)49)35(16-24)31(43)50-17-20-7-11-22(12-8-20)38(46)47/h5-12,15,18,24-25,27,33,39H,13-14,16-17H2,1-4H3,(H,41,42)/t18?,24-,25+,27-,32+/m0/s1
• InChIKey: ZUPXBXJQGIIVBZ-TXYZPHBLSA-N
• XLogP: 2.95
• TPSA: 243.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.80
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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 (4R,5S,6S)-6-(1-hydroxyethyl)-4-methyl-3-[(3S)-5-[(2-methyl-2-methylsulfonylhydrazinyl)methylidene]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanyl-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The IUPAC name of (4R,5S,6S)-6-(1-hydroxyethyl)-4-methyl-3-[(3S)-5-[(2-methyl-2-methylsulfonylhydrazinyl)methylidene]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanyl-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 57240821) is (4R,5S,6S)-6-(1-hydroxyethyl)-4-methyl-3-[(3S)-5-[(2-methyl-2-methylsulfonylhydrazinyl)methylidene]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanyl-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

What is the SMILES notation for (4R,5S,6S)-6-(1-hydroxyethyl)-4-methyl-3-[(3S)-5-[(2-methyl-2-methylsulfonylhydrazinyl)methylidene]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanyl-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The canonical SMILES for (4R,5S,6S)-6-(1-hydroxyethyl)-4-methyl-3-[(3S)-5-[(2-methyl-2-methylsulfonylhydrazinyl)methylidene]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanyl-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CC(O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@H]3CC(=CNN(C)S(C)(=O)=O)N(C(=O)OCc4ccc([N+](=O)[O-])cc4)C3)[C@](C)(Cc3ccc([N+](=O)[O-])cc3)[C@H]12.

What is the InChIKey of (4R,5S,6S)-6-(1-hydroxyethyl)-4-methyl-3-[(3S)-5-[(2-methyl-2-methylsulfonylhydrazinyl)methylidene]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanyl-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is ZUPXBXJQGIIVBZ-TXYZPHBLSA-N. The full InChI is InChI=1S/C32H36N6O12S2/c1-18(39)25-27-32(2,14-19-5-9-21(10-6-19)37(44)45)28(26(30(41)42)36(27)29(25)40)51-24-13-23(15-33-34(3)52(4,48)49)35(16-24)31(43)50-17-20-7-11-22(12-8-20)38(46)47/h5-12,15,18,24-25,27,33,39H,13-14,16-17H2,1-4H3,(H,41,42)/t18?,24-,25+,27-,32+/m0/s1.

What are the key properties of (4R,5S,6S)-6-(1-hydroxyethyl)-4-methyl-3-[(3S)-5-[(2-methyl-2-methylsulfonylhydrazinyl)methylidene]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanyl-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

(4R,5S,6S)-6-(1-hydroxyethyl)-4-methyl-3-[(3S)-5-[(2-methyl-2-methylsulfonylhydrazinyl)methylidene]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanyl-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 760.80 g/mol, XLogP of 2.95, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6S)-6-(1-hydroxyethyl)-4-methyl-3-[(3S)-5-[(2-methyl-2-methylsulfonylhydrazinyl)methylidene]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanyl-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 57240821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).