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

C17H25N3O6S — CID 170454329

About (4R,5S,6S)-3-[(2S,4S)-4-amino-5-(dimethylamino)-1,5-dioxopentan-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-5-(dimethylamino)-1,5-dioxopentan-2-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 170454329) has the molecular formula C17H25N3O6S and a molecular weight of 399.47 g/mol. Its IUPAC name is (4R,5S,6S)-3-[(2S,4S)-4-amino-5-(dimethylamino)-1,5-dioxopentan-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-5-(dimethylamino)-1,5-dioxopentan-2-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 170454329
• Molecular Formula: C17H25N3O6S
• Molecular Weight: 399.47 g/mol
• Exact Mass: 399.15
• IUPAC Name: (4R,5S,6S)-3-[(2S,4S)-4-amino-5-(dimethylamino)-1,5-dioxopentan-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)C(=O)N(C)C)[C@H](C)[C@H]12
• InChI: InChI=1S/C17H25N3O6S/c1-7-12-11(8(2)22)16(24)20(12)13(17(25)26)14(7)27-9(6-21)5-10(18)15(23)19(3)4/h6-12,22H,5,18H2,1-4H3,(H,25,26)/t7-,8-,9+,10+,11-,12-/m1/s1
• InChIKey: CJVFDLOYYAYJDJ-PQTSNVLCSA-N
• XLogP: -0.75
• TPSA: 141.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.47
LogP ≤ 5	-0.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-5-(dimethylamino)-1,5-dioxopentan-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-5-(dimethylamino)-1,5-dioxopentan-2-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 170454329) is (4R,5S,6S)-3-[(2S,4S)-4-amino-5-(dimethylamino)-1,5-dioxopentan-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-5-(dimethylamino)-1,5-dioxopentan-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-5-(dimethylamino)-1,5-dioxopentan-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)C(=O)N(C)C)[C@H](C)[C@H]12.

What is the InChIKey of (4R,5S,6S)-3-[(2S,4S)-4-amino-5-(dimethylamino)-1,5-dioxopentan-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 CJVFDLOYYAYJDJ-PQTSNVLCSA-N. The full InChI is InChI=1S/C17H25N3O6S/c1-7-12-11(8(2)22)16(24)20(12)13(17(25)26)14(7)27-9(6-21)5-10(18)15(23)19(3)4/h6-12,22H,5,18H2,1-4H3,(H,25,26)/t7-,8-,9+,10+,11-,12-/m1/s1.

What are the key properties of (4R,5S,6S)-3-[(2S,4S)-4-amino-5-(dimethylamino)-1,5-dioxopentan-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-5-(dimethylamino)-1,5-dioxopentan-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 399.47 g/mol, XLogP of -0.75, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6S)-3-[(2S,4S)-4-amino-5-(dimethylamino)-1,5-dioxopentan-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 170454329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).