propan-2-yl (2S)-2-[[(2S)-1-[(E,2S,5S)-2-benzyl-5,7-dimethyloct-3-enoyl]pyrrolidine-2-carbonyl]amino]-6-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylamino]hexanoate

C41H66N4O7 — CID 159728258

About propan-2-yl (2S)-2-[[(2S)-1-[(E,2S,5S)-2-benzyl-5,7-dimethyloct-3-enoyl]pyrrolidine-2-carbonyl]amino]-6-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylamino]hexanoate

propan-2-yl (2S)-2-[[(2S)-1-[(E,2S,5S)-2-benzyl-5,7-dimethyloct-3-enoyl]pyrrolidine-2-carbonyl]amino]-6-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylamino]hexanoate (PubChem CID 159728258) has the molecular formula C41H66N4O7 and a molecular weight of 727.00 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[(2S)-1-[(E,2S,5S)-2-benzyl-5,7-dimethyloct-3-enoyl]pyrrolidine-2-carbonyl]amino]-6-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylamino]hexanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[(2S)-1-[(E,2S,5S)-2-benzyl-5,7-dimethyloct-3-enoyl]pyrrolidine-2-carbonyl]amino]-6-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylamino]hexanoate
• PubChem CID: 159728258
• Molecular Formula: C41H66N4O7
• Molecular Weight: 727.00 g/mol
• Exact Mass: 726.49
• IUPAC Name: propan-2-yl (2S)-2-[[(2S)-1-[(E,2S,5S)-2-benzyl-5,7-dimethyloct-3-enoyl]pyrrolidine-2-carbonyl]amino]-6-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylamino]hexanoate
• SMILES: CC(C)C[C@H](C)/C=C/[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCNC(=O)OC1CC(C)(C)N(O)C(C)(C)C1)C(=O)OC(C)C
• InChI: InChI=1S/C41H66N4O7/c1-28(2)24-30(5)20-21-32(25-31-16-11-10-12-17-31)37(47)44-23-15-19-35(44)36(46)43-34(38(48)51-29(3)4)18-13-14-22-42-39(49)52-33-26-40(6,7)45(50)41(8,9)27-33/h10-12,16-17,20-21,28-30,32-35,50H,13-15,18-19,22-27H2,1-9H3,(H,42,49)(H,43,46)/b21-20+/t30-,32-,34+,35+/m1/s1
• InChIKey: SGZPTKPCQOZYCB-LNRTZUPUSA-N
• XLogP: 6.82
• TPSA: 137.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.00
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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 propan-2-yl (2S)-2-[[(2S)-1-[(E,2S,5S)-2-benzyl-5,7-dimethyloct-3-enoyl]pyrrolidine-2-carbonyl]amino]-6-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylamino]hexanoate?

The IUPAC name of propan-2-yl (2S)-2-[[(2S)-1-[(E,2S,5S)-2-benzyl-5,7-dimethyloct-3-enoyl]pyrrolidine-2-carbonyl]amino]-6-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylamino]hexanoate (CID 159728258) is propan-2-yl (2S)-2-[[(2S)-1-[(E,2S,5S)-2-benzyl-5,7-dimethyloct-3-enoyl]pyrrolidine-2-carbonyl]amino]-6-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylamino]hexanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[(2S)-1-[(E,2S,5S)-2-benzyl-5,7-dimethyloct-3-enoyl]pyrrolidine-2-carbonyl]amino]-6-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylamino]hexanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[(2S)-1-[(E,2S,5S)-2-benzyl-5,7-dimethyloct-3-enoyl]pyrrolidine-2-carbonyl]amino]-6-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylamino]hexanoate is CC(C)C[C@H](C)/C=C/[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCNC(=O)OC1CC(C)(C)N(O)C(C)(C)C1)C(=O)OC(C)C.

What is the InChIKey of propan-2-yl (2S)-2-[[(2S)-1-[(E,2S,5S)-2-benzyl-5,7-dimethyloct-3-enoyl]pyrrolidine-2-carbonyl]amino]-6-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylamino]hexanoate?

The InChIKey is SGZPTKPCQOZYCB-LNRTZUPUSA-N. The full InChI is InChI=1S/C41H66N4O7/c1-28(2)24-30(5)20-21-32(25-31-16-11-10-12-17-31)37(47)44-23-15-19-35(44)36(46)43-34(38(48)51-29(3)4)18-13-14-22-42-39(49)52-33-26-40(6,7)45(50)41(8,9)27-33/h10-12,16-17,20-21,28-30,32-35,50H,13-15,18-19,22-27H2,1-9H3,(H,42,49)(H,43,46)/b21-20+/t30-,32-,34+,35+/m1/s1.

What are the key properties of propan-2-yl (2S)-2-[[(2S)-1-[(E,2S,5S)-2-benzyl-5,7-dimethyloct-3-enoyl]pyrrolidine-2-carbonyl]amino]-6-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylamino]hexanoate?

propan-2-yl (2S)-2-[[(2S)-1-[(E,2S,5S)-2-benzyl-5,7-dimethyloct-3-enoyl]pyrrolidine-2-carbonyl]amino]-6-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylamino]hexanoate has a molecular weight of 727.00 g/mol, XLogP of 6.82, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[(2S)-1-[(E,2S,5S)-2-benzyl-5,7-dimethyloct-3-enoyl]pyrrolidine-2-carbonyl]amino]-6-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylamino]hexanoate is sourced from PubChem (CID 159728258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).