[(8S)-1-oxaspiro[4.4]nonan-8-yl] N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate

C33H51N3O5 — CID 58779284

About [(8S)-1-oxaspiro[4.4]nonan-8-yl] N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate

[(8S)-1-oxaspiro[4.4]nonan-8-yl] N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 58779284) has the molecular formula C33H51N3O5 and a molecular weight of 569.79 g/mol. Its IUPAC name is [(8S)-1-oxaspiro[4.4]nonan-8-yl] N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: [(8S)-1-oxaspiro[4.4]nonan-8-yl] N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• PubChem CID: 58779284
• Molecular Formula: C33H51N3O5
• Molecular Weight: 569.79 g/mol
• Exact Mass: 569.38
• IUPAC Name: [(8S)-1-oxaspiro[4.4]nonan-8-yl] N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• SMILES: CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCC2(CCCO2)C1
• InChI: InChI=1S/C33H51N3O5/c1-32(2,3)35-30(38)28-19-24-12-7-8-13-25(24)21-36(28)22-29(37)27(18-23-10-5-4-6-11-23)34-31(39)41-26-14-16-33(20-26)15-9-17-40-33/h4-6,10-11,24-29,37H,7-9,12-22H2,1-3H3,(H,34,39)(H,35,38)/t24-,25+,26-,27-,28-,29+,33?/m0/s1
• InChIKey: CCGGNGHITACMAJ-IPCRFUEPSA-N
• XLogP: 4.58
• TPSA: 100.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.79
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(8S)-1-oxaspiro[4.4]nonan-8-yl] N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The IUPAC name of [(8S)-1-oxaspiro[4.4]nonan-8-yl] N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 58779284) is [(8S)-1-oxaspiro[4.4]nonan-8-yl] N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

What is the SMILES notation for [(8S)-1-oxaspiro[4.4]nonan-8-yl] N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The canonical SMILES for [(8S)-1-oxaspiro[4.4]nonan-8-yl] N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate is CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCC2(CCCO2)C1.

What is the InChIKey of [(8S)-1-oxaspiro[4.4]nonan-8-yl] N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The InChIKey is CCGGNGHITACMAJ-IPCRFUEPSA-N. The full InChI is InChI=1S/C33H51N3O5/c1-32(2,3)35-30(38)28-19-24-12-7-8-13-25(24)21-36(28)22-29(37)27(18-23-10-5-4-6-11-23)34-31(39)41-26-14-16-33(20-26)15-9-17-40-33/h4-6,10-11,24-29,37H,7-9,12-22H2,1-3H3,(H,34,39)(H,35,38)/t24-,25+,26-,27-,28-,29+,33?/m0/s1.

What are the key properties of [(8S)-1-oxaspiro[4.4]nonan-8-yl] N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

[(8S)-1-oxaspiro[4.4]nonan-8-yl] N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 569.79 g/mol, XLogP of 4.58, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(8S)-1-oxaspiro[4.4]nonan-8-yl] N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 58779284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).