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

C23H30N4O6S2 — CID 170349254

About (4R,5S,6S)-6-[1-(benzenesulfonamido)ethyl]-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(4R,5S,6S)-6-[1-(benzenesulfonamido)ethyl]-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 170349254) has the molecular formula C23H30N4O6S2 and a molecular weight of 522.65 g/mol. Its IUPAC name is (4R,5S,6S)-6-[1-(benzenesulfonamido)ethyl]-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (4R,5S,6S)-6-[1-(benzenesulfonamido)ethyl]-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 170349254
• Molecular Formula: C23H30N4O6S2
• Molecular Weight: 522.65 g/mol
• Exact Mass: 522.16
• IUPAC Name: (4R,5S,6S)-6-[1-(benzenesulfonamido)ethyl]-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: CC(NS(=O)(=O)c1ccccc1)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N(C)C)C3)[C@H](C)[C@H]12
• InChI: InChI=1S/C23H30N4O6S2/c1-12-18-17(13(2)25-35(32,33)15-8-6-5-7-9-15)22(29)27(18)19(23(30)31)20(12)34-14-10-16(24-11-14)21(28)26(3)4/h5-9,12-14,16-18,24-25H,10-11H2,1-4H3,(H,30,31)/t12-,13?,14+,16+,17-,18-/m1/s1
• InChIKey: WLRFVYBUAIAXCJ-UCZMHLMFSA-N
• XLogP: 0.68
• TPSA: 136.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.65
LogP ≤ 5	0.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S)-6-[1-(benzenesulfonamido)ethyl]-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The IUPAC name of (4R,5S,6S)-6-[1-(benzenesulfonamido)ethyl]-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 170349254) is (4R,5S,6S)-6-[1-(benzenesulfonamido)ethyl]-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

What is the SMILES notation for (4R,5S,6S)-6-[1-(benzenesulfonamido)ethyl]-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The canonical SMILES for (4R,5S,6S)-6-[1-(benzenesulfonamido)ethyl]-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CC(NS(=O)(=O)c1ccccc1)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N(C)C)C3)[C@H](C)[C@H]12.

What is the InChIKey of (4R,5S,6S)-6-[1-(benzenesulfonamido)ethyl]-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is WLRFVYBUAIAXCJ-UCZMHLMFSA-N. The full InChI is InChI=1S/C23H30N4O6S2/c1-12-18-17(13(2)25-35(32,33)15-8-6-5-7-9-15)22(29)27(18)19(23(30)31)20(12)34-14-10-16(24-11-14)21(28)26(3)4/h5-9,12-14,16-18,24-25H,10-11H2,1-4H3,(H,30,31)/t12-,13?,14+,16+,17-,18-/m1/s1.

What are the key properties of (4R,5S,6S)-6-[1-(benzenesulfonamido)ethyl]-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

(4R,5S,6S)-6-[1-(benzenesulfonamido)ethyl]-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 522.65 g/mol, XLogP of 0.68, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6S)-6-[1-(benzenesulfonamido)ethyl]-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 170349254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).