N-(1-benzylsulfanyl-3-hydroxypropan-2-yl)-2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enamide

C27H34N2O4S — CID 4289723

About N-(1-benzylsulfanyl-3-hydroxypropan-2-yl)-2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enamide

N-(1-benzylsulfanyl-3-hydroxypropan-2-yl)-2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enamide (PubChem CID 4289723) has the molecular formula C27H34N2O4S and a molecular weight of 482.65 g/mol. Its IUPAC name is N-(1-benzylsulfanyl-3-hydroxypropan-2-yl)-2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enamide.

Molecular Properties

• Compound Name: N-(1-benzylsulfanyl-3-hydroxypropan-2-yl)-2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enamide
• PubChem CID: 4289723
• Molecular Formula: C27H34N2O4S
• Molecular Weight: 482.65 g/mol
• Exact Mass: 482.22
• IUPAC Name: N-(1-benzylsulfanyl-3-hydroxypropan-2-yl)-2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enamide
• SMILES: C=CCC(CC(=O)N1Cc2ccccc2CC1CO)C(=O)NC(CO)CSCc1ccccc1
• InChI: InChI=1S/C27H34N2O4S/c1-2-8-22(27(33)28-24(16-30)19-34-18-20-9-4-3-5-10-20)14-26(32)29-15-23-12-7-6-11-21(23)13-25(29)17-31/h2-7,9-12,22,24-25,30-31H,1,8,13-19H2,(H,28,33)
• InChIKey: DMHOHMBBKHJJOJ-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 89.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.65
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylsulfanyl-3-hydroxypropan-2-yl)-2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enamide?

The IUPAC name of N-(1-benzylsulfanyl-3-hydroxypropan-2-yl)-2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enamide (CID 4289723) is N-(1-benzylsulfanyl-3-hydroxypropan-2-yl)-2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enamide.

What is the SMILES notation for N-(1-benzylsulfanyl-3-hydroxypropan-2-yl)-2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enamide?

The canonical SMILES for N-(1-benzylsulfanyl-3-hydroxypropan-2-yl)-2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enamide is C=CCC(CC(=O)N1Cc2ccccc2CC1CO)C(=O)NC(CO)CSCc1ccccc1.

What is the InChIKey of N-(1-benzylsulfanyl-3-hydroxypropan-2-yl)-2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enamide?

The InChIKey is DMHOHMBBKHJJOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O4S/c1-2-8-22(27(33)28-24(16-30)19-34-18-20-9-4-3-5-10-20)14-26(32)29-15-23-12-7-6-11-21(23)13-25(29)17-31/h2-7,9-12,22,24-25,30-31H,1,8,13-19H2,(H,28,33).

What are the key properties of N-(1-benzylsulfanyl-3-hydroxypropan-2-yl)-2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enamide?

N-(1-benzylsulfanyl-3-hydroxypropan-2-yl)-2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enamide has a molecular weight of 482.65 g/mol, XLogP of 2.93, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-benzylsulfanyl-3-hydroxypropan-2-yl)-2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enamide is sourced from PubChem (CID 4289723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).