[3-[[3-hydroxy-4-[3-(1-hydroxyethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-phenylsulfanylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate

C31H42N2O5S — CID 20695564

About [3-[[3-hydroxy-4-[3-(1-hydroxyethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-phenylsulfanylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate

[3-[[3-hydroxy-4-[3-(1-hydroxyethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-phenylsulfanylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate (PubChem CID 20695564) has the molecular formula C31H42N2O5S and a molecular weight of 554.75 g/mol. Its IUPAC name is [3-[[3-hydroxy-4-[3-(1-hydroxyethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-phenylsulfanylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate.

Molecular Properties

• Compound Name: [3-[[3-hydroxy-4-[3-(1-hydroxyethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-phenylsulfanylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate
• PubChem CID: 20695564
• Molecular Formula: C31H42N2O5S
• Molecular Weight: 554.75 g/mol
• Exact Mass: 554.28
• IUPAC Name: [3-[[3-hydroxy-4-[3-(1-hydroxyethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-phenylsulfanylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate
• SMILES: CC(=O)Oc1cccc(C(=O)NC(CSc2ccccc2)C(O)CN2CC3CCCCC3CC2C(C)O)c1C
• InChI: InChI=1S/C31H42N2O5S/c1-20-26(14-9-15-30(20)38-22(3)35)31(37)32-27(19-39-25-12-5-4-6-13-25)29(36)18-33-17-24-11-8-7-10-23(24)16-28(33)21(2)34/h4-6,9,12-15,21,23-24,27-29,34,36H,7-8,10-11,16-19H2,1-3H3,(H,32,37)
• InChIKey: JTNMJZRDOBYCFL-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 99.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.75
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[[3-hydroxy-4-[3-(1-hydroxyethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-phenylsulfanylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate?

The IUPAC name of [3-[[3-hydroxy-4-[3-(1-hydroxyethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-phenylsulfanylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate (CID 20695564) is [3-[[3-hydroxy-4-[3-(1-hydroxyethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-phenylsulfanylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate.

What is the SMILES notation for [3-[[3-hydroxy-4-[3-(1-hydroxyethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-phenylsulfanylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate?

The canonical SMILES for [3-[[3-hydroxy-4-[3-(1-hydroxyethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-phenylsulfanylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate is CC(=O)Oc1cccc(C(=O)NC(CSc2ccccc2)C(O)CN2CC3CCCCC3CC2C(C)O)c1C.

What is the InChIKey of [3-[[3-hydroxy-4-[3-(1-hydroxyethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-phenylsulfanylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate?

The InChIKey is JTNMJZRDOBYCFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N2O5S/c1-20-26(14-9-15-30(20)38-22(3)35)31(37)32-27(19-39-25-12-5-4-6-13-25)29(36)18-33-17-24-11-8-7-10-23(24)16-28(33)21(2)34/h4-6,9,12-15,21,23-24,27-29,34,36H,7-8,10-11,16-19H2,1-3H3,(H,32,37).

What are the key properties of [3-[[3-hydroxy-4-[3-(1-hydroxyethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-phenylsulfanylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate?

[3-[[3-hydroxy-4-[3-(1-hydroxyethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-phenylsulfanylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate has a molecular weight of 554.75 g/mol, XLogP of 4.43, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[3-hydroxy-4-[3-(1-hydroxyethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-phenylsulfanylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate is sourced from PubChem (CID 20695564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).