tert-butyl N-[(E)-7-benzyl-8-[(2S)-2-[[3-(4-hydroxyphenyl)-1-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate

C44H65N5O7 — CID 154944773

About tert-butyl N-[(E)-7-benzyl-8-[(2S)-2-[[3-(4-hydroxyphenyl)-1-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate

tert-butyl N-[(E)-7-benzyl-8-[(2S)-2-[[3-(4-hydroxyphenyl)-1-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate (PubChem CID 154944773) has the molecular formula C44H65N5O7 and a molecular weight of 776.03 g/mol. Its IUPAC name is tert-butyl N-[(E)-7-benzyl-8-[(2S)-2-[[3-(4-hydroxyphenyl)-1-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(E)-7-benzyl-8-[(2S)-2-[[3-(4-hydroxyphenyl)-1-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate
• PubChem CID: 154944773
• Molecular Formula: C44H65N5O7
• Molecular Weight: 776.03 g/mol
• Exact Mass: 775.49
• IUPAC Name: tert-butyl N-[(E)-7-benzyl-8-[(2S)-2-[[3-(4-hydroxyphenyl)-1-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate
• SMILES: CC(C)CC(/C=C/C(Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(Cc1ccc(O)cc1)C(=O)NC1CC(C)(C)N(O)C(C)(C)C1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C44H65N5O7/c1-29(2)24-33(46-41(54)56-42(3,4)5)20-19-32(25-30-14-11-10-12-15-30)40(53)48-23-13-16-37(48)39(52)47-36(26-31-17-21-35(50)22-18-31)38(51)45-34-27-43(6,7)49(55)44(8,9)28-34/h10-12,14-15,17-22,29,32-34,36-37,50,55H,13,16,23-28H2,1-9H3,(H,45,51)(H,46,54)(H,47,52)/b20-19+/t32?,33?,36?,37-/m0/s1
• InChIKey: CDPCNEQKYNZQKR-OJBZXDLQSA-N
• XLogP: 6.29
• TPSA: 160.54 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.03
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-7-benzyl-8-[(2S)-2-[[3-(4-hydroxyphenyl)-1-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate?

The IUPAC name of tert-butyl N-[(E)-7-benzyl-8-[(2S)-2-[[3-(4-hydroxyphenyl)-1-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate (CID 154944773) is tert-butyl N-[(E)-7-benzyl-8-[(2S)-2-[[3-(4-hydroxyphenyl)-1-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(E)-7-benzyl-8-[(2S)-2-[[3-(4-hydroxyphenyl)-1-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate?

The canonical SMILES for tert-butyl N-[(E)-7-benzyl-8-[(2S)-2-[[3-(4-hydroxyphenyl)-1-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate is CC(C)CC(/C=C/C(Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(Cc1ccc(O)cc1)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-[(E)-7-benzyl-8-[(2S)-2-[[3-(4-hydroxyphenyl)-1-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate?

The InChIKey is CDPCNEQKYNZQKR-OJBZXDLQSA-N. The full InChI is InChI=1S/C44H65N5O7/c1-29(2)24-33(46-41(54)56-42(3,4)5)20-19-32(25-30-14-11-10-12-15-30)40(53)48-23-13-16-37(48)39(52)47-36(26-31-17-21-35(50)22-18-31)38(51)45-34-27-43(6,7)49(55)44(8,9)28-34/h10-12,14-15,17-22,29,32-34,36-37,50,55H,13,16,23-28H2,1-9H3,(H,45,51)(H,46,54)(H,47,52)/b20-19+/t32?,33?,36?,37-/m0/s1.

What are the key properties of tert-butyl N-[(E)-7-benzyl-8-[(2S)-2-[[3-(4-hydroxyphenyl)-1-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate?

tert-butyl N-[(E)-7-benzyl-8-[(2S)-2-[[3-(4-hydroxyphenyl)-1-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate has a molecular weight of 776.03 g/mol, XLogP of 6.29, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(E)-7-benzyl-8-[(2S)-2-[[3-(4-hydroxyphenyl)-1-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate is sourced from PubChem (CID 154944773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).