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

C34H37N5O12S — CID 18657831

About (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-1-[(4-nitrophenyl)methoxycarbonyl]-5-[1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]pyrrolidin-3-yl]sulfanyl-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-[1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 18657831) has the molecular formula C34H37N5O12S and a molecular weight of 739.76 g/mol. Its IUPAC name is (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-1-[(4-nitrophenyl)methoxycarbonyl]-5-[1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]pyrrolidin-3-yl]sulfanyl-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-[1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 18657831
• Molecular Formula: C34H37N5O12S
• Molecular Weight: 739.76 g/mol
• Exact Mass: 739.22
• IUPAC Name: (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-1-[(4-nitrophenyl)methoxycarbonyl]-5-[1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]pyrrolidin-3-yl]sulfanyl-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](C4CCN(C(=O)OCc5ccc([N+](=O)[O-])cc5)C4)N(C(=O)OCc4ccc([N+](=O)[O-])cc4)C3)[C@H](C)[C@H]12
• InChI: InChI=1S/C34H37N5O12S/c1-18-28-27(19(2)40)31(41)37(28)29(32(42)43)30(18)52-25-13-26(36(15-25)34(45)51-17-21-5-9-24(10-6-21)39(48)49)22-11-12-35(14-22)33(44)50-16-20-3-7-23(8-4-20)38(46)47/h3-10,18-19,22,25-28,40H,11-17H2,1-2H3,(H,42,43)/t18-,19-,22?,25+,26+,27-,28-/m1/s1
• InChIKey: WZKMXTXXXHKNOE-NZAQYDBESA-N
• XLogP: 4.13
• TPSA: 223.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.76
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
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-[1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]pyrrolidin-3-yl]sulfanyl-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-[1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 18657831) is (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-1-[(4-nitrophenyl)methoxycarbonyl]-5-[1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]pyrrolidin-3-yl]sulfanyl-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-[1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]pyrrolidin-3-yl]sulfanyl-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-[1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]pyrrolidin-3-yl]sulfanyl-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](C4CCN(C(=O)OCc5ccc([N+](=O)[O-])cc5)C4)N(C(=O)OCc4ccc([N+](=O)[O-])cc4)C3)[C@H](C)[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-[1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is WZKMXTXXXHKNOE-NZAQYDBESA-N. The full InChI is InChI=1S/C34H37N5O12S/c1-18-28-27(19(2)40)31(41)37(28)29(32(42)43)30(18)52-25-13-26(36(15-25)34(45)51-17-21-5-9-24(10-6-21)39(48)49)22-11-12-35(14-22)33(44)50-16-20-3-7-23(8-4-20)38(46)47/h3-10,18-19,22,25-28,40H,11-17H2,1-2H3,(H,42,43)/t18-,19-,22?,25+,26+,27-,28-/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-[1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]pyrrolidin-3-yl]sulfanyl-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-[1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 739.76 g/mol, XLogP of 4.13, 11 rotatable bonds, 2 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-[1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 18657831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).