tert-butyl N-[(4S,7S)-7-benzyl-8-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-2-methyl-8-oxooct-5-en-4-yl]carbamate

C30H49N3O4 — CID 91540229

About tert-butyl N-[(4S,7S)-7-benzyl-8-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-2-methyl-8-oxooct-5-en-4-yl]carbamate

tert-butyl N-[(4S,7S)-7-benzyl-8-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-2-methyl-8-oxooct-5-en-4-yl]carbamate (PubChem CID 91540229) has the molecular formula C30H49N3O4 and a molecular weight of 515.74 g/mol. Its IUPAC name is tert-butyl N-[(4S,7S)-7-benzyl-8-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-2-methyl-8-oxooct-5-en-4-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(4S,7S)-7-benzyl-8-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-2-methyl-8-oxooct-5-en-4-yl]carbamate
• PubChem CID: 91540229
• Molecular Formula: C30H49N3O4
• Molecular Weight: 515.74 g/mol
• Exact Mass: 515.37
• IUPAC Name: tert-butyl N-[(4S,7S)-7-benzyl-8-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-2-methyl-8-oxooct-5-en-4-yl]carbamate
• SMILES: CC(C)C[C@@H](C=C[C@H](Cc1ccccc1)C(=O)NC1CC(C)(C)N(O)C(C)(C)C1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C30H49N3O4/c1-21(2)17-24(32-27(35)37-28(3,4)5)16-15-23(18-22-13-11-10-12-14-22)26(34)31-25-19-29(6,7)33(36)30(8,9)20-25/h10-16,21,23-25,36H,17-20H2,1-9H3,(H,31,34)(H,32,35)/t23-,24-/m1/s1
• InChIKey: DUYHBXDGGSPLAA-DNQXCXABSA-N
• XLogP: 5.87
• TPSA: 90.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.74
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4S,7S)-7-benzyl-8-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-2-methyl-8-oxooct-5-en-4-yl]carbamate?

The IUPAC name of tert-butyl N-[(4S,7S)-7-benzyl-8-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-2-methyl-8-oxooct-5-en-4-yl]carbamate (CID 91540229) is tert-butyl N-[(4S,7S)-7-benzyl-8-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-2-methyl-8-oxooct-5-en-4-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(4S,7S)-7-benzyl-8-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-2-methyl-8-oxooct-5-en-4-yl]carbamate?

The canonical SMILES for tert-butyl N-[(4S,7S)-7-benzyl-8-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-2-methyl-8-oxooct-5-en-4-yl]carbamate is CC(C)C[C@@H](C=C[C@H](Cc1ccccc1)C(=O)NC1CC(C)(C)N(O)C(C)(C)C1)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(4S,7S)-7-benzyl-8-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-2-methyl-8-oxooct-5-en-4-yl]carbamate?

The InChIKey is DUYHBXDGGSPLAA-DNQXCXABSA-N. The full InChI is InChI=1S/C30H49N3O4/c1-21(2)17-24(32-27(35)37-28(3,4)5)16-15-23(18-22-13-11-10-12-14-22)26(34)31-25-19-29(6,7)33(36)30(8,9)20-25/h10-16,21,23-25,36H,17-20H2,1-9H3,(H,31,34)(H,32,35)/t23-,24-/m1/s1.

What are the key properties of tert-butyl N-[(4S,7S)-7-benzyl-8-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-2-methyl-8-oxooct-5-en-4-yl]carbamate?

tert-butyl N-[(4S,7S)-7-benzyl-8-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-2-methyl-8-oxooct-5-en-4-yl]carbamate has a molecular weight of 515.74 g/mol, XLogP of 5.87, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(4S,7S)-7-benzyl-8-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-2-methyl-8-oxooct-5-en-4-yl]carbamate is sourced from PubChem (CID 91540229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).