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

C15H24N4O7S2 — CID 170456182

About (4R,5S,6S)-3-[(2S,4S)-4-amino-1-oxo-5-(sulfamoylamino)pentan-2-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-[(2S,4S)-4-amino-1-oxo-5-(sulfamoylamino)pentan-2-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 170456182) has the molecular formula C15H24N4O7S2 and a molecular weight of 436.51 g/mol. Its IUPAC name is (4R,5S,6S)-3-[(2S,4S)-4-amino-1-oxo-5-(sulfamoylamino)pentan-2-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-[(2S,4S)-4-amino-1-oxo-5-(sulfamoylamino)pentan-2-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 170456182
• Molecular Formula: C15H24N4O7S2
• Molecular Weight: 436.51 g/mol
• Exact Mass: 436.11
• IUPAC Name: (4R,5S,6S)-3-[(2S,4S)-4-amino-1-oxo-5-(sulfamoylamino)pentan-2-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](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@H](C=O)C[C@H](N)CNS(N)(=O)=O)[C@H](C)[C@H]12
• InChI: InChI=1S/C15H24N4O7S2/c1-6-11-10(7(2)21)14(22)19(11)12(15(23)24)13(6)27-9(5-20)3-8(16)4-18-28(17,25)26/h5-11,18,21H,3-4,16H2,1-2H3,(H,23,24)(H2,17,25,26)/t6-,7-,8+,9+,10-,11-/m1/s1
• InChIKey: YABGHVCUFRZDJN-VFZPANTDSA-N
• XLogP: -2.05
• TPSA: 193.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.51
LogP ≤ 5	-2.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S)-3-[(2S,4S)-4-amino-1-oxo-5-(sulfamoylamino)pentan-2-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-[(2S,4S)-4-amino-1-oxo-5-(sulfamoylamino)pentan-2-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 170456182) is (4R,5S,6S)-3-[(2S,4S)-4-amino-1-oxo-5-(sulfamoylamino)pentan-2-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-[(2S,4S)-4-amino-1-oxo-5-(sulfamoylamino)pentan-2-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-[(2S,4S)-4-amino-1-oxo-5-(sulfamoylamino)pentan-2-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](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@H](C=O)C[C@H](N)CNS(N)(=O)=O)[C@H](C)[C@H]12.

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

The InChIKey is YABGHVCUFRZDJN-VFZPANTDSA-N. The full InChI is InChI=1S/C15H24N4O7S2/c1-6-11-10(7(2)21)14(22)19(11)12(15(23)24)13(6)27-9(5-20)3-8(16)4-18-28(17,25)26/h5-11,18,21H,3-4,16H2,1-2H3,(H,23,24)(H2,17,25,26)/t6-,7-,8+,9+,10-,11-/m1/s1.

What are the key properties of (4R,5S,6S)-3-[(2S,4S)-4-amino-1-oxo-5-(sulfamoylamino)pentan-2-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-[(2S,4S)-4-amino-1-oxo-5-(sulfamoylamino)pentan-2-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 436.51 g/mol, XLogP of -2.05, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6S)-3-[(2S,4S)-4-amino-1-oxo-5-(sulfamoylamino)pentan-2-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 170456182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).