(2R,4aR,8aR)-1-[[(2S,4S,6R)-2-[4-[(6-acetamidohexanoylamino)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide

C41H60N4O6 — CID 6698217

About (2R,4aR,8aR)-1-[[(2S,4S,6R)-2-[4-[(6-acetamidohexanoylamino)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide

(2R,4aR,8aR)-1-[[(2S,4S,6R)-2-[4-[(6-acetamidohexanoylamino)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide (PubChem CID 6698217) has the molecular formula C41H60N4O6 and a molecular weight of 704.95 g/mol. Its IUPAC name is (2R,4aR,8aR)-1-[[(2S,4S,6R)-2-[4-[(6-acetamidohexanoylamino)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide.

Molecular Properties

• Compound Name: (2R,4aR,8aR)-1-[[(2S,4S,6R)-2-[4-[(6-acetamidohexanoylamino)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide
• PubChem CID: 6698217
• Molecular Formula: C41H60N4O6
• Molecular Weight: 704.95 g/mol
• Exact Mass: 704.45
• IUPAC Name: (2R,4aR,8aR)-1-[[(2S,4S,6R)-2-[4-[(6-acetamidohexanoylamino)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide
• SMILES: CC(=O)NCCCCCC(=O)NCc1ccc([C@@H]2O[C@H](CN3[C@@H](C(=O)NC(C)(C)C)CC[C@H]4CCCC[C@H]43)C[C@H](c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C41H60N4O6/c1-28(47)42-23-9-5-6-12-38(48)43-25-29-13-19-33(20-14-29)40-50-34(24-37(51-40)32-17-15-30(27-46)16-18-32)26-45-35-11-8-7-10-31(35)21-22-36(45)39(49)44-41(2,3)4/h13-20,31,34-37,40,46H,5-12,21-27H2,1-4H3,(H,42,47)(H,43,48)(H,44,49)/t31-,34+,35-,36-,37-,40-/m1/s1
• InChIKey: CTOVLVRYRSZKGR-NZTUBZMESA-N
• XLogP: 5.97
• TPSA: 129.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.95
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4aR,8aR)-1-[[(2S,4S,6R)-2-[4-[(6-acetamidohexanoylamino)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide?

The IUPAC name of (2R,4aR,8aR)-1-[[(2S,4S,6R)-2-[4-[(6-acetamidohexanoylamino)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide (CID 6698217) is (2R,4aR,8aR)-1-[[(2S,4S,6R)-2-[4-[(6-acetamidohexanoylamino)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide.

What is the SMILES notation for (2R,4aR,8aR)-1-[[(2S,4S,6R)-2-[4-[(6-acetamidohexanoylamino)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide?

The canonical SMILES for (2R,4aR,8aR)-1-[[(2S,4S,6R)-2-[4-[(6-acetamidohexanoylamino)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide is CC(=O)NCCCCCC(=O)NCc1ccc([C@@H]2O[C@H](CN3[C@@H](C(=O)NC(C)(C)C)CC[C@H]4CCCC[C@H]43)C[C@H](c3ccc(CO)cc3)O2)cc1.

What is the InChIKey of (2R,4aR,8aR)-1-[[(2S,4S,6R)-2-[4-[(6-acetamidohexanoylamino)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide?

The InChIKey is CTOVLVRYRSZKGR-NZTUBZMESA-N. The full InChI is InChI=1S/C41H60N4O6/c1-28(47)42-23-9-5-6-12-38(48)43-25-29-13-19-33(20-14-29)40-50-34(24-37(51-40)32-17-15-30(27-46)16-18-32)26-45-35-11-8-7-10-31(35)21-22-36(45)39(49)44-41(2,3)4/h13-20,31,34-37,40,46H,5-12,21-27H2,1-4H3,(H,42,47)(H,43,48)(H,44,49)/t31-,34+,35-,36-,37-,40-/m1/s1.

What are the key properties of (2R,4aR,8aR)-1-[[(2S,4S,6R)-2-[4-[(6-acetamidohexanoylamino)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide?

(2R,4aR,8aR)-1-[[(2S,4S,6R)-2-[4-[(6-acetamidohexanoylamino)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide has a molecular weight of 704.95 g/mol, XLogP of 5.97, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4aR,8aR)-1-[[(2S,4S,6R)-2-[4-[(6-acetamidohexanoylamino)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide is sourced from PubChem (CID 6698217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).