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

C19H27N3O5S — CID 57257247

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

(5R,6S)-3-[(3S,5S)-5-[3-(dimethylamino)-2-methyl-3-oxoprop-1-enyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 57257247) has the molecular formula C19H27N3O5S and a molecular weight of 409.51 g/mol. Its IUPAC name is (5R,6S)-3-[(3S,5S)-5-[3-(dimethylamino)-2-methyl-3-oxoprop-1-enyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (5R,6S)-3-[(3S,5S)-5-[3-(dimethylamino)-2-methyl-3-oxoprop-1-enyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 57257247
• Molecular Formula: C19H27N3O5S
• Molecular Weight: 409.51 g/mol
• Exact Mass: 409.17
• IUPAC Name: (5R,6S)-3-[(3S,5S)-5-[3-(dimethylamino)-2-methyl-3-oxoprop-1-enyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: CC(=C[C@@H]1C[C@H](SC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3C2)CN1)C(=O)N(C)C
• InChI: InChI=1S/C19H27N3O5S/c1-9(17(24)21(3)4)5-11-6-12(8-20-11)28-14-7-13-15(10(2)23)18(25)22(13)16(14)19(26)27/h5,10-13,15,20,23H,6-8H2,1-4H3,(H,26,27)/t10-,11-,12+,13-,15-/m1/s1
• InChIKey: GCQWAFXOUMODCW-ZHZXCYKASA-N
• XLogP: 0.39
• TPSA: 110.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.51
LogP ≤ 5	0.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (5R,6S)-3-[(3S,5S)-5-[3-(dimethylamino)-2-methyl-3-oxoprop-1-enyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 57257247) is (5R,6S)-3-[(3S,5S)-5-[3-(dimethylamino)-2-methyl-3-oxoprop-1-enyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

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

The canonical SMILES for (5R,6S)-3-[(3S,5S)-5-[3-(dimethylamino)-2-methyl-3-oxoprop-1-enyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CC(=C[C@@H]1C[C@H](SC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3C2)CN1)C(=O)N(C)C.

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

The InChIKey is GCQWAFXOUMODCW-ZHZXCYKASA-N. The full InChI is InChI=1S/C19H27N3O5S/c1-9(17(24)21(3)4)5-11-6-12(8-20-11)28-14-7-13-15(10(2)23)18(25)22(13)16(14)19(26)27/h5,10-13,15,20,23H,6-8H2,1-4H3,(H,26,27)/t10-,11-,12+,13-,15-/m1/s1.

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

(5R,6S)-3-[(3S,5S)-5-[3-(dimethylamino)-2-methyl-3-oxoprop-1-enyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 409.51 g/mol, XLogP of 0.39, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S)-3-[(3S,5S)-5-[3-(dimethylamino)-2-methyl-3-oxoprop-1-enyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 57257247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).