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

C28H45N3O4S — CID 10414304

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

tert-butyl N-[2-[[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfinyl]-3-phenylpropyl]carbamate (PubChem CID 10414304) has the molecular formula C28H45N3O4S and a molecular weight of 519.75 g/mol. Its IUPAC name is tert-butyl N-[2-[[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfinyl]-3-phenylpropyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfinyl]-3-phenylpropyl]carbamate
• PubChem CID: 10414304
• Molecular Formula: C28H45N3O4S
• Molecular Weight: 519.75 g/mol
• Exact Mass: 519.31
• IUPAC Name: tert-butyl N-[2-[[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfinyl]-3-phenylpropyl]carbamate
• SMILES: CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1S(=O)C(CNC(=O)OC(C)(C)C)Cc1ccccc1
• InChI: InChI=1S/C28H45N3O4S/c1-27(2,3)30-25(32)24-17-21-14-10-11-15-22(21)19-31(24)36(34)23(16-20-12-8-7-9-13-20)18-29-26(33)35-28(4,5)6/h7-9,12-13,21-24H,10-11,14-19H2,1-6H3,(H,29,33)(H,30,32)/t21-,22+,23?,24-,36?/m0/s1
• InChIKey: AYQHMEMGQRMCKG-SQVADLBRSA-N
• XLogP: 4.58
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.75
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfinyl]-3-phenylpropyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfinyl]-3-phenylpropyl]carbamate (CID 10414304) is tert-butyl N-[2-[[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfinyl]-3-phenylpropyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfinyl]-3-phenylpropyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfinyl]-3-phenylpropyl]carbamate is CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1S(=O)C(CNC(=O)OC(C)(C)C)Cc1ccccc1.

What is the InChIKey of tert-butyl N-[2-[[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfinyl]-3-phenylpropyl]carbamate?

The InChIKey is AYQHMEMGQRMCKG-SQVADLBRSA-N. The full InChI is InChI=1S/C28H45N3O4S/c1-27(2,3)30-25(32)24-17-21-14-10-11-15-22(21)19-31(24)36(34)23(16-20-12-8-7-9-13-20)18-29-26(33)35-28(4,5)6/h7-9,12-13,21-24H,10-11,14-19H2,1-6H3,(H,29,33)(H,30,32)/t21-,22+,23?,24-,36?/m0/s1.

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

tert-butyl N-[2-[[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfinyl]-3-phenylpropyl]carbamate has a molecular weight of 519.75 g/mol, XLogP of 4.58, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfinyl]-3-phenylpropyl]carbamate is sourced from PubChem (CID 10414304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).