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

C23H33N5O6S — CID 160908370

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

(4R,5R,6R)-6-[(2S)-6-amino-4,6-dioxohexan-2-yl]-3-[(3S,5S)-5-[(3S)-3-aminopyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 160908370) has the molecular formula C23H33N5O6S and a molecular weight of 507.61 g/mol. Its IUPAC name is (4R,5R,6R)-6-[(2S)-6-amino-4,6-dioxohexan-2-yl]-3-[(3S,5S)-5-[(3S)-3-aminopyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (4R,5R,6R)-6-[(2S)-6-amino-4,6-dioxohexan-2-yl]-3-[(3S,5S)-5-[(3S)-3-aminopyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 160908370
• Molecular Formula: C23H33N5O6S
• Molecular Weight: 507.61 g/mol
• Exact Mass: 507.22
• IUPAC Name: (4R,5R,6R)-6-[(2S)-6-amino-4,6-dioxohexan-2-yl]-3-[(3S,5S)-5-[(3S)-3-aminopyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: C[C@@H](CC(=O)CC(N)=O)[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/C23H33N5O6S/c1-10(5-13(29)6-16(25)30)17-18-11(2)20(19(23(33)34)28(18)22(17)32)35-14-7-15(26-8-14)21(31)27-4-3-12(24)9-27/h10-12,14-15,17-18,26H,3-9,24H2,1-2H3,(H2,25,30)(H,33,34)/t10-,11+,12-,14-,15-,17+,18-/m0/s1
• InChIKey: SQLFDSGUICFLJF-ZKGFRCBASA-N
• XLogP: -0.75
• TPSA: 176.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.61
LogP ≤ 5	-0.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4R,5R,6R)-6-[(2S)-6-amino-4,6-dioxohexan-2-yl]-3-[(3S,5S)-5-[(3S)-3-aminopyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 160908370) is (4R,5R,6R)-6-[(2S)-6-amino-4,6-dioxohexan-2-yl]-3-[(3S,5S)-5-[(3S)-3-aminopyrrolidine-1-carbonyl]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,5R,6R)-6-[(2S)-6-amino-4,6-dioxohexan-2-yl]-3-[(3S,5S)-5-[(3S)-3-aminopyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The canonical SMILES for (4R,5R,6R)-6-[(2S)-6-amino-4,6-dioxohexan-2-yl]-3-[(3S,5S)-5-[(3S)-3-aminopyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@@H](CC(=O)CC(N)=O)[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,5R,6R)-6-[(2S)-6-amino-4,6-dioxohexan-2-yl]-3-[(3S,5S)-5-[(3S)-3-aminopyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is SQLFDSGUICFLJF-ZKGFRCBASA-N. The full InChI is InChI=1S/C23H33N5O6S/c1-10(5-13(29)6-16(25)30)17-18-11(2)20(19(23(33)34)28(18)22(17)32)35-14-7-15(26-8-14)21(31)27-4-3-12(24)9-27/h10-12,14-15,17-18,26H,3-9,24H2,1-2H3,(H2,25,30)(H,33,34)/t10-,11+,12-,14-,15-,17+,18-/m0/s1.

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

(4R,5R,6R)-6-[(2S)-6-amino-4,6-dioxohexan-2-yl]-3-[(3S,5S)-5-[(3S)-3-aminopyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 507.61 g/mol, XLogP of -0.75, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R,6R)-6-[(2S)-6-amino-4,6-dioxohexan-2-yl]-3-[(3S,5S)-5-[(3S)-3-aminopyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 160908370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).