methyl N-[(2R)-4-[3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylsulfanylbutan-2-yl]carbamate

C26H41N3O4S — CID 54170067

About methyl N-[(2R)-4-[3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylsulfanylbutan-2-yl]carbamate

methyl N-[(2R)-4-[3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylsulfanylbutan-2-yl]carbamate (PubChem CID 54170067) has the molecular formula C26H41N3O4S and a molecular weight of 491.70 g/mol. Its IUPAC name is methyl N-[(2R)-4-[3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylsulfanylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2R)-4-[3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylsulfanylbutan-2-yl]carbamate
• PubChem CID: 54170067
• Molecular Formula: C26H41N3O4S
• Molecular Weight: 491.70 g/mol
• Exact Mass: 491.28
• IUPAC Name: methyl N-[(2R)-4-[3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylsulfanylbutan-2-yl]carbamate
• SMILES: COC(=O)N[C@@H](CSc1ccccc1)C(O)CN1CC2CCCCC2CC1C(=O)NC(C)(C)C
• InChI: InChI=1S/C26H41N3O4S/c1-26(2,3)28-24(31)22-14-18-10-8-9-11-19(18)15-29(22)16-23(30)21(27-25(32)33-4)17-34-20-12-6-5-7-13-20/h5-7,12-13,18-19,21-23,30H,8-11,14-17H2,1-4H3,(H,27,32)(H,28,31)/t18?,19?,21-,22?,23?/m0/s1
• InChIKey: OUJOQTCNZNJVOM-DXYAOYNESA-N
• XLogP: 3.66
• TPSA: 90.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.70
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2R)-4-[3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylsulfanylbutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2R)-4-[3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylsulfanylbutan-2-yl]carbamate (CID 54170067) is methyl N-[(2R)-4-[3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylsulfanylbutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2R)-4-[3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylsulfanylbutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2R)-4-[3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylsulfanylbutan-2-yl]carbamate is COC(=O)N[C@@H](CSc1ccccc1)C(O)CN1CC2CCCCC2CC1C(=O)NC(C)(C)C.

What is the InChIKey of methyl N-[(2R)-4-[3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylsulfanylbutan-2-yl]carbamate?

The InChIKey is OUJOQTCNZNJVOM-DXYAOYNESA-N. The full InChI is InChI=1S/C26H41N3O4S/c1-26(2,3)28-24(31)22-14-18-10-8-9-11-19(18)15-29(22)16-23(30)21(27-25(32)33-4)17-34-20-12-6-5-7-13-20/h5-7,12-13,18-19,21-23,30H,8-11,14-17H2,1-4H3,(H,27,32)(H,28,31)/t18?,19?,21-,22?,23?/m0/s1.

What are the key properties of methyl N-[(2R)-4-[3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylsulfanylbutan-2-yl]carbamate?

methyl N-[(2R)-4-[3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylsulfanylbutan-2-yl]carbamate has a molecular weight of 491.70 g/mol, XLogP of 3.66, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2R)-4-[3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylsulfanylbutan-2-yl]carbamate is sourced from PubChem (CID 54170067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).