(4S,5R,6S)-4-(5-aminopentyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C17H24N4O4S2 — CID 10070283

About (4S,5R,6S)-4-(5-aminopentyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(4S,5R,6S)-4-(5-aminopentyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 10070283) has the molecular formula C17H24N4O4S2 and a molecular weight of 412.54 g/mol. Its IUPAC name is (4S,5R,6S)-4-(5-aminopentyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (4S,5R,6S)-4-(5-aminopentyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 10070283
• Molecular Formula: C17H24N4O4S2
• Molecular Weight: 412.54 g/mol
• Exact Mass: 412.12
• IUPAC Name: (4S,5R,6S)-4-(5-aminopentyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-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(CSc3nncs3)[C@H](CCCCCN)[C@H]12
• InChI: InChI=1S/C17H24N4O4S2/c1-9(22)12-13-10(5-3-2-4-6-18)11(7-26-17-20-19-8-27-17)14(16(24)25)21(13)15(12)23/h8-10,12-13,22H,2-7,18H2,1H3,(H,24,25)/t9-,10+,12-,13-/m1/s1
• InChIKey: FULICTBVFFHSBF-LYIQGSDWSA-N
• XLogP: 1.33
• TPSA: 129.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.54
LogP ≤ 5	1.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,5R,6S)-4-(5-aminopentyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The IUPAC name of (4S,5R,6S)-4-(5-aminopentyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 10070283) is (4S,5R,6S)-4-(5-aminopentyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

What is the SMILES notation for (4S,5R,6S)-4-(5-aminopentyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The canonical SMILES for (4S,5R,6S)-4-(5-aminopentyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-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(CSc3nncs3)[C@H](CCCCCN)[C@H]12.

What is the InChIKey of (4S,5R,6S)-4-(5-aminopentyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is FULICTBVFFHSBF-LYIQGSDWSA-N. The full InChI is InChI=1S/C17H24N4O4S2/c1-9(22)12-13-10(5-3-2-4-6-18)11(7-26-17-20-19-8-27-17)14(16(24)25)21(13)15(12)23/h8-10,12-13,22H,2-7,18H2,1H3,(H,24,25)/t9-,10+,12-,13-/m1/s1.

What are the key properties of (4S,5R,6S)-4-(5-aminopentyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

(4S,5R,6S)-4-(5-aminopentyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 412.54 g/mol, XLogP of 1.33, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R,6S)-4-(5-aminopentyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 10070283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).