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

C31H31N7O10S — CID 88653313

About (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-1-[(4-nitrophenyl)methoxycarbonyl]-5-(1H-1,2,4-triazol-5-yl)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-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-1-[(4-nitrophenyl)methoxycarbonyl]-5-(1H-1,2,4-triazol-5-yl)pyrrolidin-3-yl]sulfanyl-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 88653313) has the molecular formula C31H31N7O10S and a molecular weight of 693.70 g/mol. Its IUPAC name is (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-1-[(4-nitrophenyl)methoxycarbonyl]-5-(1H-1,2,4-triazol-5-yl)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-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-1-[(4-nitrophenyl)methoxycarbonyl]-5-(1H-1,2,4-triazol-5-yl)pyrrolidin-3-yl]sulfanyl-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 88653313
• Molecular Formula: C31H31N7O10S
• Molecular Weight: 693.70 g/mol
• Exact Mass: 693.19
• IUPAC Name: (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-1-[(4-nitrophenyl)methoxycarbonyl]-5-(1H-1,2,4-triazol-5-yl)pyrrolidin-3-yl]sulfanyl-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@H]3C[C@@H](c4ncn[nH]4)N(C(=O)OCc4ccc([N+](=O)[O-])cc4)C3)[C@](C)(Cc3ccc([N+](=O)[O-])cc3)[C@H]12
• InChI: InChI=1S/C31H31N7O10S/c1-16(39)23-25-31(2,12-17-3-7-19(8-4-17)37(44)45)26(24(29(41)42)36(25)28(23)40)49-21-11-22(27-32-15-33-34-27)35(13-21)30(43)48-14-18-5-9-20(10-6-18)38(46)47/h3-10,15-16,21-23,25,39H,11-14H2,1-2H3,(H,41,42)(H,32,33,34)/t16-,21+,22+,23-,25+,31-/m1/s1
• InChIKey: HYHLMMOMUMLMEA-OCVAVXLLSA-N
• XLogP: 3.57
• TPSA: 235.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.70
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	3
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 (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-1-[(4-nitrophenyl)methoxycarbonyl]-5-(1H-1,2,4-triazol-5-yl)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-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-1-[(4-nitrophenyl)methoxycarbonyl]-5-(1H-1,2,4-triazol-5-yl)pyrrolidin-3-yl]sulfanyl-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 88653313) is (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-1-[(4-nitrophenyl)methoxycarbonyl]-5-(1H-1,2,4-triazol-5-yl)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-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-1-[(4-nitrophenyl)methoxycarbonyl]-5-(1H-1,2,4-triazol-5-yl)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-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-1-[(4-nitrophenyl)methoxycarbonyl]-5-(1H-1,2,4-triazol-5-yl)pyrrolidin-3-yl]sulfanyl-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@H]3C[C@@H](c4ncn[nH]4)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-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-1-[(4-nitrophenyl)methoxycarbonyl]-5-(1H-1,2,4-triazol-5-yl)pyrrolidin-3-yl]sulfanyl-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is HYHLMMOMUMLMEA-OCVAVXLLSA-N. The full InChI is InChI=1S/C31H31N7O10S/c1-16(39)23-25-31(2,12-17-3-7-19(8-4-17)37(44)45)26(24(29(41)42)36(25)28(23)40)49-21-11-22(27-32-15-33-34-27)35(13-21)30(43)48-14-18-5-9-20(10-6-18)38(46)47/h3-10,15-16,21-23,25,39H,11-14H2,1-2H3,(H,41,42)(H,32,33,34)/t16-,21+,22+,23-,25+,31-/m1/s1.

What are the key properties of (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-1-[(4-nitrophenyl)methoxycarbonyl]-5-(1H-1,2,4-triazol-5-yl)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-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-1-[(4-nitrophenyl)methoxycarbonyl]-5-(1H-1,2,4-triazol-5-yl)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 693.70 g/mol, XLogP of 3.57, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-1-[(4-nitrophenyl)methoxycarbonyl]-5-(1H-1,2,4-triazol-5-yl)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 88653313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).