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

C29H47N3O4S — CID 131698901

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

tert-butyl N-[(2R,3R)-4-[(4aS,8aS)-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 131698901) has the molecular formula C29H47N3O4S and a molecular weight of 533.78 g/mol. Its IUPAC name is tert-butyl N-[(2R,3R)-4-[(4aS,8aS)-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: tert-butyl N-[(2R,3R)-4-[(4aS,8aS)-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: 131698901
• Molecular Formula: C29H47N3O4S
• Molecular Weight: 533.78 g/mol
• Exact Mass: 533.33
• IUPAC Name: tert-butyl N-[(2R,3R)-4-[(4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylsulfanylbutan-2-yl]carbamate
• SMILES: CC(C)(C)NC(=O)C1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](CSc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C29H47N3O4S/c1-28(2,3)31-26(34)24-16-20-12-10-11-13-21(20)17-32(24)18-25(33)23(30-27(35)36-29(4,5)6)19-37-22-14-8-7-9-15-22/h7-9,14-15,20-21,23-25,33H,10-13,16-19H2,1-6H3,(H,30,35)(H,31,34)/t20-,21+,23-,24?,25+/m0/s1
• InChIKey: IAYMVYNHFPZOOB-OQAWVAHPSA-N
• XLogP: 4.83
• TPSA: 90.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.78
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,3R)-4-[(4aS,8aS)-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 tert-butyl N-[(2R,3R)-4-[(4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylsulfanylbutan-2-yl]carbamate (CID 131698901) is tert-butyl N-[(2R,3R)-4-[(4aS,8aS)-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 tert-butyl N-[(2R,3R)-4-[(4aS,8aS)-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 tert-butyl N-[(2R,3R)-4-[(4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylsulfanylbutan-2-yl]carbamate is CC(C)(C)NC(=O)C1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](CSc1ccccc1)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(2R,3R)-4-[(4aS,8aS)-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 IAYMVYNHFPZOOB-OQAWVAHPSA-N. The full InChI is InChI=1S/C29H47N3O4S/c1-28(2,3)31-26(34)24-16-20-12-10-11-13-21(20)17-32(24)18-25(33)23(30-27(35)36-29(4,5)6)19-37-22-14-8-7-9-15-22/h7-9,14-15,20-21,23-25,33H,10-13,16-19H2,1-6H3,(H,30,35)(H,31,34)/t20-,21+,23-,24?,25+/m0/s1.

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

tert-butyl N-[(2R,3R)-4-[(4aS,8aS)-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 533.78 g/mol, XLogP of 4.83, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R,3R)-4-[(4aS,8aS)-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 131698901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).