(4-nitrophenyl)methyl (4R,5S,6S)-3-[(3S,5S)-5-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl)-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

C36H37N7O11S — CID 139655025

About (4-nitrophenyl)methyl (4R,5S,6S)-3-[(3S,5S)-5-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl)-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-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl)-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 139655025) has the molecular formula C36H37N7O11S and a molecular weight of 775.80 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (4R,5S,6S)-3-[(3S,5S)-5-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl)-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-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl)-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: 139655025
• Molecular Formula: C36H37N7O11S
• Molecular Weight: 775.80 g/mol
• Exact Mass: 775.23
• IUPAC Name: (4-nitrophenyl)methyl (4R,5S,6S)-3-[(3S,5S)-5-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl)-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](C(=O)N4CCn5nccc5C4)N(C(=O)OCc4ccc([N+](=O)[O-])cc4)C3)[C@H](C)[C@H]12
• InChI: InChI=1S/C36H37N7O11S/c1-20-30-29(21(2)44)34(46)41(30)31(35(47)53-18-22-3-7-24(8-4-22)42(49)50)32(20)55-27-15-28(33(45)38-13-14-40-26(16-38)11-12-37-40)39(17-27)36(48)54-19-23-5-9-25(10-6-23)43(51)52/h3-12,20-21,27-30,44H,13-19H2,1-2H3/t20-,21-,27+,28+,29-,30-/m1/s1
• InChIKey: KYVIGEWNNKIUKU-CFRMTBPWSA-N
• XLogP: 3.37
• TPSA: 220.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.80
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

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 (4-nitrophenyl)methyl (4R,5S,6S)-3-[(3S,5S)-5-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl)-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-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl)-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 139655025) is (4-nitrophenyl)methyl (4R,5S,6S)-3-[(3S,5S)-5-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl)-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-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl)-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-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl)-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](C(=O)N4CCn5nccc5C4)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-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl)-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 KYVIGEWNNKIUKU-CFRMTBPWSA-N. The full InChI is InChI=1S/C36H37N7O11S/c1-20-30-29(21(2)44)34(46)41(30)31(35(47)53-18-22-3-7-24(8-4-22)42(49)50)32(20)55-27-15-28(33(45)38-13-14-40-26(16-38)11-12-37-40)39(17-27)36(48)54-19-23-5-9-25(10-6-23)43(51)52/h3-12,20-21,27-30,44H,13-19H2,1-2H3/t20-,21-,27+,28+,29-,30-/m1/s1.

What are the key properties of (4-nitrophenyl)methyl (4R,5S,6S)-3-[(3S,5S)-5-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl)-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-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl)-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 775.80 g/mol, XLogP of 3.37, 11 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-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl)-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 139655025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).