(4-nitrophenyl)methyl (4R,5S,6S)-3-[(3S,5S)-5-[2-[cyano(methyl)amino]-1-methylsulfanyl-2-oxoethyl]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C34H36N6O11S2 — CID 57142166

About (4-nitrophenyl)methyl (4R,5S,6S)-3-[(3S,5S)-5-[2-[cyano(methyl)amino]-1-methylsulfanyl-2-oxoethyl]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

(4-nitrophenyl)methyl (4R,5S,6S)-3-[(3S,5S)-5-[2-[cyano(methyl)amino]-1-methylsulfanyl-2-oxoethyl]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 57142166) has the molecular formula C34H36N6O11S2 and a molecular weight of 768.83 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (4R,5S,6S)-3-[(3S,5S)-5-[2-[cyano(methyl)amino]-1-methylsulfanyl-2-oxoethyl]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-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-nitrophenyl)methyl (4R,5S,6S)-3-[(3S,5S)-5-[2-[cyano(methyl)amino]-1-methylsulfanyl-2-oxoethyl]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 57142166
• Molecular Formula: C34H36N6O11S2
• Molecular Weight: 768.83 g/mol
• Exact Mass: 768.19
• IUPAC Name: (4-nitrophenyl)methyl (4R,5S,6S)-3-[(3S,5S)-5-[2-[cyano(methyl)amino]-1-methylsulfanyl-2-oxoethyl]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: CSC(C(=O)N(C)C#N)[C@@H]1C[C@H](SC2=C(C(=O)OCc3ccc([N+](=O)[O-])cc3)N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)CN1C(=O)OCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C34H36N6O11S2/c1-18-27-26(19(2)41)31(42)38(27)28(33(44)50-15-20-5-9-22(10-6-20)39(46)47)29(18)53-24-13-25(30(52-4)32(43)36(3)17-35)37(14-24)34(45)51-16-21-7-11-23(12-8-21)40(48)49/h5-12,18-19,24-27,30,41H,13-16H2,1-4H3/t18-,19-,24+,25+,26-,27-,30?/m1/s1
• InChIKey: VDMBHTQEUJFKPO-MXWJTKMJSA-N
• XLogP: 3.80
• TPSA: 226.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.83
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', '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-nitrophenyl)methyl (4R,5S,6S)-3-[(3S,5S)-5-[2-[cyano(methyl)amino]-1-methylsulfanyl-2-oxoethyl]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-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-nitrophenyl)methyl (4R,5S,6S)-3-[(3S,5S)-5-[2-[cyano(methyl)amino]-1-methylsulfanyl-2-oxoethyl]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 57142166) is (4-nitrophenyl)methyl (4R,5S,6S)-3-[(3S,5S)-5-[2-[cyano(methyl)amino]-1-methylsulfanyl-2-oxoethyl]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-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-nitrophenyl)methyl (4R,5S,6S)-3-[(3S,5S)-5-[2-[cyano(methyl)amino]-1-methylsulfanyl-2-oxoethyl]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-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-nitrophenyl)methyl (4R,5S,6S)-3-[(3S,5S)-5-[2-[cyano(methyl)amino]-1-methylsulfanyl-2-oxoethyl]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CSC(C(=O)N(C)C#N)[C@@H]1C[C@H](SC2=C(C(=O)OCc3ccc([N+](=O)[O-])cc3)N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)CN1C(=O)OCc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of (4-nitrophenyl)methyl (4R,5S,6S)-3-[(3S,5S)-5-[2-[cyano(methyl)amino]-1-methylsulfanyl-2-oxoethyl]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is VDMBHTQEUJFKPO-MXWJTKMJSA-N. The full InChI is InChI=1S/C34H36N6O11S2/c1-18-27-26(19(2)41)31(42)38(27)28(33(44)50-15-20-5-9-22(10-6-20)39(46)47)29(18)53-24-13-25(30(52-4)32(43)36(3)17-35)37(14-24)34(45)51-16-21-7-11-23(12-8-21)40(48)49/h5-12,18-19,24-27,30,41H,13-16H2,1-4H3/t18-,19-,24+,25+,26-,27-,30?/m1/s1.

What are the key properties of (4-nitrophenyl)methyl (4R,5S,6S)-3-[(3S,5S)-5-[2-[cyano(methyl)amino]-1-methylsulfanyl-2-oxoethyl]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

(4-nitrophenyl)methyl (4R,5S,6S)-3-[(3S,5S)-5-[2-[cyano(methyl)amino]-1-methylsulfanyl-2-oxoethyl]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-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 768.83 g/mol, XLogP of 3.80, 13 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl (4R,5S,6S)-3-[(3S,5S)-5-[2-[cyano(methyl)amino]-1-methylsulfanyl-2-oxoethyl]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-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 57142166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).