(4-nitrophenyl)methyl (4R,5S,6S)-3-[(3S,5S)-5-[[2-(cyanomethylamino)-2-oxoethyl]sulfanylmethyl]-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 154423367

About (4-nitrophenyl)methyl (4R,5S,6S)-3-[(3S,5S)-5-[[2-(cyanomethylamino)-2-oxoethyl]sulfanylmethyl]-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-(cyanomethylamino)-2-oxoethyl]sulfanylmethyl]-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 154423367) 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-(cyanomethylamino)-2-oxoethyl]sulfanylmethyl]-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-(cyanomethylamino)-2-oxoethyl]sulfanylmethyl]-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: 154423367
• 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-(cyanomethylamino)-2-oxoethyl]sulfanylmethyl]-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: C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C(S[C@H]3C[C@@H](CSCC(=O)NCC#N)N(C(=O)OCc4ccc([N+](=O)[O-])cc4)C3)[C@H](C)[C@H]12
• InChI: InChI=1S/C34H36N6O11S2/c1-19-29-28(20(2)41)32(43)38(29)30(33(44)50-15-21-3-7-23(8-4-21)39(46)47)31(19)53-26-13-25(17-52-18-27(42)36-12-11-35)37(14-26)34(45)51-16-22-5-9-24(10-6-22)40(48)49/h3-10,19-20,25-26,28-29,41H,12-18H2,1-2H3,(H,36,42)/t19-,20-,25+,26+,28-,29-/m1/s1
• InChIKey: XLYRCQMIWRPXML-NZJHWOJXSA-N
• XLogP: 3.50
• TPSA: 235.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.83
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanamide', '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-(cyanomethylamino)-2-oxoethyl]sulfanylmethyl]-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-(cyanomethylamino)-2-oxoethyl]sulfanylmethyl]-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 154423367) is (4-nitrophenyl)methyl (4R,5S,6S)-3-[(3S,5S)-5-[[2-(cyanomethylamino)-2-oxoethyl]sulfanylmethyl]-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-(cyanomethylamino)-2-oxoethyl]sulfanylmethyl]-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-(cyanomethylamino)-2-oxoethyl]sulfanylmethyl]-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 C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C(S[C@H]3C[C@@H](CSCC(=O)NCC#N)N(C(=O)OCc4ccc([N+](=O)[O-])cc4)C3)[C@H](C)[C@H]12.

What is the InChIKey of (4-nitrophenyl)methyl (4R,5S,6S)-3-[(3S,5S)-5-[[2-(cyanomethylamino)-2-oxoethyl]sulfanylmethyl]-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 XLYRCQMIWRPXML-NZJHWOJXSA-N. The full InChI is InChI=1S/C34H36N6O11S2/c1-19-29-28(20(2)41)32(43)38(29)30(33(44)50-15-21-3-7-23(8-4-21)39(46)47)31(19)53-26-13-25(17-52-18-27(42)36-12-11-35)37(14-26)34(45)51-16-22-5-9-24(10-6-22)40(48)49/h3-10,19-20,25-26,28-29,41H,12-18H2,1-2H3,(H,36,42)/t19-,20-,25+,26+,28-,29-/m1/s1.

What are the key properties of (4-nitrophenyl)methyl (4R,5S,6S)-3-[(3S,5S)-5-[[2-(cyanomethylamino)-2-oxoethyl]sulfanylmethyl]-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-(cyanomethylamino)-2-oxoethyl]sulfanylmethyl]-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 3.50, 15 rotatable bonds, 2 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-(cyanomethylamino)-2-oxoethyl]sulfanylmethyl]-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 154423367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).