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

C15H24N4O7S2 — CID 170454432

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

(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3R,5R)-4-hydroxy-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 170454432) has the molecular formula C15H24N4O7S2 and a molecular weight of 436.51 g/mol. Its IUPAC name is (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3R,5R)-4-hydroxy-5-[(sulfamoylamino)methyl]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-[(1R)-1-hydroxyethyl]-3-[(3R,5R)-4-hydroxy-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 170454432
• Molecular Formula: C15H24N4O7S2
• Molecular Weight: 436.51 g/mol
• Exact Mass: 436.11
• IUPAC Name: (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3R,5R)-4-hydroxy-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-4-methyl-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]3CN[C@H](CNS(N)(=O)=O)C3O)[C@H](C)[C@H]12
• InChI: InChI=1S/C15H24N4O7S2/c1-5-10-9(6(2)20)14(22)19(10)11(15(23)24)13(5)27-8-4-17-7(12(8)21)3-18-28(16,25)26/h5-10,12,17-18,20-21H,3-4H2,1-2H3,(H,23,24)(H2,16,25,26)/t5-,6-,7-,8-,9-,10-,12?/m1/s1
• InChIKey: DLAZOUZBWSEUNC-YGPCNROSSA-N
• XLogP: -2.63
• TPSA: 182.29 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.51
LogP ≤ 5	-2.63
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3R,5R)-4-hydroxy-5-[(sulfamoylamino)methyl]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-[(1R)-1-hydroxyethyl]-3-[(3R,5R)-4-hydroxy-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 170454432) is (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3R,5R)-4-hydroxy-5-[(sulfamoylamino)methyl]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-[(1R)-1-hydroxyethyl]-3-[(3R,5R)-4-hydroxy-5-[(sulfamoylamino)methyl]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-[(1R)-1-hydroxyethyl]-3-[(3R,5R)-4-hydroxy-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-4-methyl-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]3CN[C@H](CNS(N)(=O)=O)C3O)[C@H](C)[C@H]12.

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

The InChIKey is DLAZOUZBWSEUNC-YGPCNROSSA-N. The full InChI is InChI=1S/C15H24N4O7S2/c1-5-10-9(6(2)20)14(22)19(10)11(15(23)24)13(5)27-8-4-17-7(12(8)21)3-18-28(16,25)26/h5-10,12,17-18,20-21H,3-4H2,1-2H3,(H,23,24)(H2,16,25,26)/t5-,6-,7-,8-,9-,10-,12?/m1/s1.

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

(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3R,5R)-4-hydroxy-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 436.51 g/mol, XLogP of -2.63, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3R,5R)-4-hydroxy-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 170454432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).