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

C51H84N6O9 — CID 157177055

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

tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-[(3R)-3-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)carbamoyl]-6-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylamino]hexanoyl]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate (PubChem CID 157177055) has the molecular formula C51H84N6O9 and a molecular weight of 925.27 g/mol. Its IUPAC name is tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-[(3R)-3-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)carbamoyl]-6-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylamino]hexanoyl]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-[(3R)-3-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)carbamoyl]-6-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylamino]hexanoyl]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate
• PubChem CID: 157177055
• Molecular Formula: C51H84N6O9
• Molecular Weight: 925.27 g/mol
• Exact Mass: 924.63
• IUPAC Name: tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-[(3R)-3-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)carbamoyl]-6-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylamino]hexanoyl]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate
• SMILES: CC(C)C[C@@H](/C=C/[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)C[C@@H](CCCNC(=O)OC1CC(C)(C)N(O)C(C)(C)C1)C(=O)NC1CC(C)(C)N(O)C(C)(C)C1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C51H84N6O9/c1-34(2)27-38(54-46(62)66-47(3,4)5)24-23-37(28-35-19-15-14-16-20-35)44(60)55-26-18-22-41(55)42(58)29-36(43(59)53-39-30-48(6,7)56(63)49(8,9)31-39)21-17-25-52-45(61)65-40-32-50(10,11)57(64)51(12,13)33-40/h14-16,19-20,23-24,34,36-41,63-64H,17-18,21-22,25-33H2,1-13H3,(H,52,61)(H,53,59)(H,54,62)/b24-23+/t36-,37-,38-,41+/m1/s1
• InChIKey: RCZVLTYXZMIDIB-JBAJPNSPSA-N
• XLogP: 8.35
• TPSA: 190.08 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	925.27
LogP ≤ 5	8.35
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-[(3R)-3-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)carbamoyl]-6-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylamino]hexanoyl]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate (CID 157177055) is tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-[(3R)-3-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)carbamoyl]-6-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylamino]hexanoyl]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-[(3R)-3-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)carbamoyl]-6-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylamino]hexanoyl]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate is CC(C)C[C@@H](/C=C/[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)C[C@@H](CCCNC(=O)OC1CC(C)(C)N(O)C(C)(C)C1)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,4S,7S)-7-benzyl-8-[(2S)-2-[(3R)-3-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)carbamoyl]-6-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylamino]hexanoyl]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate?

The InChIKey is RCZVLTYXZMIDIB-JBAJPNSPSA-N. The full InChI is InChI=1S/C51H84N6O9/c1-34(2)27-38(54-46(62)66-47(3,4)5)24-23-37(28-35-19-15-14-16-20-35)44(60)55-26-18-22-41(55)42(58)29-36(43(59)53-39-30-48(6,7)56(63)49(8,9)31-39)21-17-25-52-45(61)65-40-32-50(10,11)57(64)51(12,13)33-40/h14-16,19-20,23-24,34,36-41,63-64H,17-18,21-22,25-33H2,1-13H3,(H,52,61)(H,53,59)(H,54,62)/b24-23+/t36-,37-,38-,41+/m1/s1.

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

tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-[(3R)-3-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)carbamoyl]-6-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylamino]hexanoyl]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate has a molecular weight of 925.27 g/mol, XLogP of 8.35, 18 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-[(3R)-3-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)carbamoyl]-6-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylamino]hexanoyl]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate is sourced from PubChem (CID 157177055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).