(4R,5S,6S)-3-[(3S,5S)-5-[(3R,5S)-3,5-dimethylpiperazine-1-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-carboxylic acid

C29H37N5O9S — CID 67618444

About (4R,5S,6S)-3-[(3S,5S)-5-[(3R,5S)-3,5-dimethylpiperazine-1-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-carboxylic acid

(4R,5S,6S)-3-[(3S,5S)-5-[(3R,5S)-3,5-dimethylpiperazine-1-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-carboxylic acid (PubChem CID 67618444) has the molecular formula C29H37N5O9S and a molecular weight of 631.71 g/mol. Its IUPAC name is (4R,5S,6S)-3-[(3S,5S)-5-[(3R,5S)-3,5-dimethylpiperazine-1-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-carboxylic acid.

Molecular Properties

• Compound Name: (4R,5S,6S)-3-[(3S,5S)-5-[(3R,5S)-3,5-dimethylpiperazine-1-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-carboxylic acid
• PubChem CID: 67618444
• Molecular Formula: C29H37N5O9S
• Molecular Weight: 631.71 g/mol
• Exact Mass: 631.23
• IUPAC Name: (4R,5S,6S)-3-[(3S,5S)-5-[(3R,5S)-3,5-dimethylpiperazine-1-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-carboxylic acid
• SMILES: C[C@@H]1CN(C(=O)[C@@H]2C[C@H](SC3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)CN2C(=O)OCc2ccc([N+](=O)[O-])cc2)C[C@H](C)N1
• InChI: InChI=1S/C29H37N5O9S/c1-14-10-31(11-15(2)30-14)26(36)21-9-20(12-32(21)29(40)43-13-18-5-7-19(8-6-18)34(41)42)44-25-16(3)23-22(17(4)35)27(37)33(23)24(25)28(38)39/h5-8,14-17,20-23,30,35H,9-13H2,1-4H3,(H,38,39)/t14-,15+,16-,17-,20+,21+,22-,23-/m1/s1
• InChIKey: CEMCKCBNOGFJBW-UZPXWBTESA-N
• XLogP: 1.77
• TPSA: 182.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.71
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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)-3-[(3S,5S)-5-[(3R,5S)-3,5-dimethylpiperazine-1-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-carboxylic acid?

The IUPAC name of (4R,5S,6S)-3-[(3S,5S)-5-[(3R,5S)-3,5-dimethylpiperazine-1-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-carboxylic acid (CID 67618444) is (4R,5S,6S)-3-[(3S,5S)-5-[(3R,5S)-3,5-dimethylpiperazine-1-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-carboxylic acid.

What is the SMILES notation for (4R,5S,6S)-3-[(3S,5S)-5-[(3R,5S)-3,5-dimethylpiperazine-1-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-carboxylic acid?

The canonical SMILES for (4R,5S,6S)-3-[(3S,5S)-5-[(3R,5S)-3,5-dimethylpiperazine-1-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-carboxylic acid is C[C@@H]1CN(C(=O)[C@@H]2C[C@H](SC3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)CN2C(=O)OCc2ccc([N+](=O)[O-])cc2)C[C@H](C)N1.

What is the InChIKey of (4R,5S,6S)-3-[(3S,5S)-5-[(3R,5S)-3,5-dimethylpiperazine-1-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-carboxylic acid?

The InChIKey is CEMCKCBNOGFJBW-UZPXWBTESA-N. The full InChI is InChI=1S/C29H37N5O9S/c1-14-10-31(11-15(2)30-14)26(36)21-9-20(12-32(21)29(40)43-13-18-5-7-19(8-6-18)34(41)42)44-25-16(3)23-22(17(4)35)27(37)33(23)24(25)28(38)39/h5-8,14-17,20-23,30,35H,9-13H2,1-4H3,(H,38,39)/t14-,15+,16-,17-,20+,21+,22-,23-/m1/s1.

What are the key properties of (4R,5S,6S)-3-[(3S,5S)-5-[(3R,5S)-3,5-dimethylpiperazine-1-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-carboxylic acid?

(4R,5S,6S)-3-[(3S,5S)-5-[(3R,5S)-3,5-dimethylpiperazine-1-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-carboxylic acid has a molecular weight of 631.71 g/mol, XLogP of 1.77, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6S)-3-[(3S,5S)-5-[(3R,5S)-3,5-dimethylpiperazine-1-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-carboxylic acid is sourced from PubChem (CID 67618444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).