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

C35H41N5O12S — CID 22864718

About (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5R)-5-[2-methyl-2-[methyl-[(4-nitrophenyl)methoxycarbonyl]amino]propyl]-1-[(4-nitrophenyl)methoxycarbonyl]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,5R)-5-[2-methyl-2-[methyl-[(4-nitrophenyl)methoxycarbonyl]amino]propyl]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 22864718) has the molecular formula C35H41N5O12S and a molecular weight of 755.80 g/mol. Its IUPAC name is (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5R)-5-[2-methyl-2-[methyl-[(4-nitrophenyl)methoxycarbonyl]amino]propyl]-1-[(4-nitrophenyl)methoxycarbonyl]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,5R)-5-[2-methyl-2-[methyl-[(4-nitrophenyl)methoxycarbonyl]amino]propyl]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 22864718
• Molecular Formula: C35H41N5O12S
• Molecular Weight: 755.80 g/mol
• Exact Mass: 755.25
• IUPAC Name: (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5R)-5-[2-methyl-2-[methyl-[(4-nitrophenyl)methoxycarbonyl]amino]propyl]-1-[(4-nitrophenyl)methoxycarbonyl]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](CC(C)(C)N(C)C(=O)OCc4ccc([N+](=O)[O-])cc4)N(C(=O)OCc4ccc([N+](=O)[O-])cc4)C3)[C@H](C)[C@H]12
• InChI: InChI=1S/C35H41N5O12S/c1-19-28-27(20(2)41)31(42)38(28)29(32(43)44)30(19)53-26-14-25(37(16-26)34(46)52-18-22-8-12-24(13-9-22)40(49)50)15-35(3,4)36(5)33(45)51-17-21-6-10-23(11-7-21)39(47)48/h6-13,19-20,25-28,41H,14-18H2,1-5H3,(H,43,44)/t19-,20-,25+,26+,27-,28-/m1/s1
• InChIKey: YTIVCWUXTJWVLH-CCCPLFPKSA-N
• XLogP: 4.91
• TPSA: 223.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.80
LogP ≤ 5	4.91
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,5R)-5-[2-methyl-2-[methyl-[(4-nitrophenyl)methoxycarbonyl]amino]propyl]-1-[(4-nitrophenyl)methoxycarbonyl]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,5R)-5-[2-methyl-2-[methyl-[(4-nitrophenyl)methoxycarbonyl]amino]propyl]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 22864718) is (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5R)-5-[2-methyl-2-[methyl-[(4-nitrophenyl)methoxycarbonyl]amino]propyl]-1-[(4-nitrophenyl)methoxycarbonyl]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,5R)-5-[2-methyl-2-[methyl-[(4-nitrophenyl)methoxycarbonyl]amino]propyl]-1-[(4-nitrophenyl)methoxycarbonyl]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,5R)-5-[2-methyl-2-[methyl-[(4-nitrophenyl)methoxycarbonyl]amino]propyl]-1-[(4-nitrophenyl)methoxycarbonyl]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](CC(C)(C)N(C)C(=O)OCc4ccc([N+](=O)[O-])cc4)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,5R)-5-[2-methyl-2-[methyl-[(4-nitrophenyl)methoxycarbonyl]amino]propyl]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is YTIVCWUXTJWVLH-CCCPLFPKSA-N. The full InChI is InChI=1S/C35H41N5O12S/c1-19-28-27(20(2)41)31(42)38(28)29(32(43)44)30(19)53-26-14-25(37(16-26)34(46)52-18-22-8-12-24(13-9-22)40(49)50)15-35(3,4)36(5)33(45)51-17-21-6-10-23(11-7-21)39(47)48/h6-13,19-20,25-28,41H,14-18H2,1-5H3,(H,43,44)/t19-,20-,25+,26+,27-,28-/m1/s1.

What are the key properties of (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5R)-5-[2-methyl-2-[methyl-[(4-nitrophenyl)methoxycarbonyl]amino]propyl]-1-[(4-nitrophenyl)methoxycarbonyl]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,5R)-5-[2-methyl-2-[methyl-[(4-nitrophenyl)methoxycarbonyl]amino]propyl]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 755.80 g/mol, XLogP of 4.91, 13 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,5R)-5-[2-methyl-2-[methyl-[(4-nitrophenyl)methoxycarbonyl]amino]propyl]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 22864718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).