(4R,5S,6S)-3-[(3S,5S)-5-(3,4-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 22851501

About (4R,5S,6S)-3-[(3S,5S)-5-(3,4-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-(3,4-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 22851501) 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-(3,4-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-(3,4-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: 22851501
• Molecular Formula: C29H37N5O9S
• Molecular Weight: 631.71 g/mol
• Exact Mass: 631.23
• IUPAC Name: (4R,5S,6S)-3-[(3S,5S)-5-(3,4-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: CC1CN(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)CCN1C
• InChI: InChI=1S/C29H37N5O9S/c1-15-12-31(10-9-30(15)4)26(36)21-11-20(13-32(21)29(40)43-14-18-5-7-19(8-6-18)34(41)42)44-25-16(2)23-22(17(3)35)27(37)33(23)24(25)28(38)39/h5-8,15-17,20-23,35H,9-14H2,1-4H3,(H,38,39)/t15?,16-,17-,20+,21+,22-,23-/m1/s1
• InChIKey: YKLMNBYMXODHLD-DYVQHITLSA-N
• XLogP: 1.72
• TPSA: 174.07 Ų
• H-Bond Donors: 2
• 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	1.72
H-Bond Donors ≤ 5	2
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-(3,4-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-(3,4-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 22851501) is (4R,5S,6S)-3-[(3S,5S)-5-(3,4-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-(3,4-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-(3,4-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 CC1CN(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)CCN1C.

What is the InChIKey of (4R,5S,6S)-3-[(3S,5S)-5-(3,4-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 YKLMNBYMXODHLD-DYVQHITLSA-N. The full InChI is InChI=1S/C29H37N5O9S/c1-15-12-31(10-9-30(15)4)26(36)21-11-20(13-32(21)29(40)43-14-18-5-7-19(8-6-18)34(41)42)44-25-16(2)23-22(17(3)35)27(37)33(23)24(25)28(38)39/h5-8,15-17,20-23,35H,9-14H2,1-4H3,(H,38,39)/t15?,16-,17-,20+,21+,22-,23-/m1/s1.

What are the key properties of (4R,5S,6S)-3-[(3S,5S)-5-(3,4-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-(3,4-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 1.72, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6S)-3-[(3S,5S)-5-(3,4-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 22851501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).