(4R,5S,6R)-3-[(3S,5S)-5-[(3S)-3-aminopyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-6-[1-[(2-ethoxy-2-oxoacetyl)amino]ethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C23H33N5O7S — CID 170349009

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

(4R,5S,6R)-3-[(3S,5S)-5-[(3S)-3-aminopyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-6-[1-[(2-ethoxy-2-oxoacetyl)amino]ethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 170349009) has the molecular formula C23H33N5O7S and a molecular weight of 523.61 g/mol. Its IUPAC name is (4R,5S,6R)-3-[(3S,5S)-5-[(3S)-3-aminopyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-6-[1-[(2-ethoxy-2-oxoacetyl)amino]ethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (4R,5S,6R)-3-[(3S,5S)-5-[(3S)-3-aminopyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-6-[1-[(2-ethoxy-2-oxoacetyl)amino]ethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 170349009
• Molecular Formula: C23H33N5O7S
• Molecular Weight: 523.61 g/mol
• Exact Mass: 523.21
• IUPAC Name: (4R,5S,6R)-3-[(3S,5S)-5-[(3S)-3-aminopyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-6-[1-[(2-ethoxy-2-oxoacetyl)amino]ethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: CCOC(=O)C(=O)NC(C)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N4CC[C@H](N)C4)C3)[C@H](C)[C@H]12
• InChI: InChI=1S/C23H33N5O7S/c1-4-35-23(34)19(29)26-11(3)15-16-10(2)18(17(22(32)33)28(16)21(15)31)36-13-7-14(25-8-13)20(30)27-6-5-12(24)9-27/h10-16,25H,4-9,24H2,1-3H3,(H,26,29)(H,32,33)/t10-,11?,12+,13+,14+,15-,16-/m1/s1
• InChIKey: YQZGDNZQIFODAW-ZHPYKOLQSA-N
• XLogP: -1.15
• TPSA: 171.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.61
LogP ≤ 5	-1.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4R,5S,6R)-3-[(3S,5S)-5-[(3S)-3-aminopyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-6-[1-[(2-ethoxy-2-oxoacetyl)amino]ethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 170349009) is (4R,5S,6R)-3-[(3S,5S)-5-[(3S)-3-aminopyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-6-[1-[(2-ethoxy-2-oxoacetyl)amino]ethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

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

The canonical SMILES for (4R,5S,6R)-3-[(3S,5S)-5-[(3S)-3-aminopyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-6-[1-[(2-ethoxy-2-oxoacetyl)amino]ethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CCOC(=O)C(=O)NC(C)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N4CC[C@H](N)C4)C3)[C@H](C)[C@H]12.

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

The InChIKey is YQZGDNZQIFODAW-ZHPYKOLQSA-N. The full InChI is InChI=1S/C23H33N5O7S/c1-4-35-23(34)19(29)26-11(3)15-16-10(2)18(17(22(32)33)28(16)21(15)31)36-13-7-14(25-8-13)20(30)27-6-5-12(24)9-27/h10-16,25H,4-9,24H2,1-3H3,(H,26,29)(H,32,33)/t10-,11?,12+,13+,14+,15-,16-/m1/s1.

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

(4R,5S,6R)-3-[(3S,5S)-5-[(3S)-3-aminopyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-6-[1-[(2-ethoxy-2-oxoacetyl)amino]ethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 523.61 g/mol, XLogP of -1.15, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6R)-3-[(3S,5S)-5-[(3S)-3-aminopyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-6-[1-[(2-ethoxy-2-oxoacetyl)amino]ethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 170349009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).