N-[[3-[3-[(2S,4S,6R)-4-[[(2R,4aR,8aR)-2-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-(2-aminophenyl)octanediamide

C53H69N5O6 — CID 6679309

About N-[[3-[3-[(2S,4S,6R)-4-[[(2R,4aR,8aR)-2-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-(2-aminophenyl)octanediamide

N-[[3-[3-[(2S,4S,6R)-4-[[(2R,4aR,8aR)-2-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-(2-aminophenyl)octanediamide (PubChem CID 6679309) has the molecular formula C53H69N5O6 and a molecular weight of 872.16 g/mol. Its IUPAC name is N-[[3-[3-[(2S,4S,6R)-4-[[(2R,4aR,8aR)-2-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-(2-aminophenyl)octanediamide.

Molecular Properties

• Compound Name: N-[[3-[3-[(2S,4S,6R)-4-[[(2R,4aR,8aR)-2-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-(2-aminophenyl)octanediamide
• PubChem CID: 6679309
• Molecular Formula: C53H69N5O6
• Molecular Weight: 872.16 g/mol
• Exact Mass: 871.52
• IUPAC Name: N-[[3-[3-[(2S,4S,6R)-4-[[(2R,4aR,8aR)-2-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-(2-aminophenyl)octanediamide
• SMILES: CC(C)(C)NC(=O)[C@H]1CC[C@H]2CCCC[C@H]2N1C[C@@H]1C[C@H](c2ccc(CO)cc2)O[C@H](c2cccc(-c3cccc(CNC(=O)CCCCCCC(=O)Nc4ccccc4N)c3)c2)O1
• InChI: InChI=1S/C53H69N5O6/c1-53(2,3)57-51(62)47-29-28-38-15-8-11-21-46(38)58(47)34-43-32-48(39-26-24-36(35-59)25-27-39)64-52(63-43)42-18-13-17-41(31-42)40-16-12-14-37(30-40)33-55-49(60)22-6-4-5-7-23-50(61)56-45-20-10-9-19-44(45)54/h9-10,12-14,16-20,24-27,30-31,38,43,46-48,52,59H,4-8,11,15,21-23,28-29,32-35,54H2,1-3H3,(H,55,60)(H,56,61)(H,57,62)/t38-,43+,46-,47-,48-,52-/m1/s1
• InChIKey: LABSUWVBASBVKY-WATLPWJXSA-N
• XLogP: 9.51
• TPSA: 155.25 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	872.16
LogP ≤ 5	9.51
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[3-[3-[(2S,4S,6R)-4-[[(2R,4aR,8aR)-2-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-(2-aminophenyl)octanediamide?

The IUPAC name of N-[[3-[3-[(2S,4S,6R)-4-[[(2R,4aR,8aR)-2-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-(2-aminophenyl)octanediamide (CID 6679309) is N-[[3-[3-[(2S,4S,6R)-4-[[(2R,4aR,8aR)-2-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-(2-aminophenyl)octanediamide.

What is the SMILES notation for N-[[3-[3-[(2S,4S,6R)-4-[[(2R,4aR,8aR)-2-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-(2-aminophenyl)octanediamide?

The canonical SMILES for N-[[3-[3-[(2S,4S,6R)-4-[[(2R,4aR,8aR)-2-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-(2-aminophenyl)octanediamide is CC(C)(C)NC(=O)[C@H]1CC[C@H]2CCCC[C@H]2N1C[C@@H]1C[C@H](c2ccc(CO)cc2)O[C@H](c2cccc(-c3cccc(CNC(=O)CCCCCCC(=O)Nc4ccccc4N)c3)c2)O1.

What is the InChIKey of N-[[3-[3-[(2S,4S,6R)-4-[[(2R,4aR,8aR)-2-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-(2-aminophenyl)octanediamide?

The InChIKey is LABSUWVBASBVKY-WATLPWJXSA-N. The full InChI is InChI=1S/C53H69N5O6/c1-53(2,3)57-51(62)47-29-28-38-15-8-11-21-46(38)58(47)34-43-32-48(39-26-24-36(35-59)25-27-39)64-52(63-43)42-18-13-17-41(31-42)40-16-12-14-37(30-40)33-55-49(60)22-6-4-5-7-23-50(61)56-45-20-10-9-19-44(45)54/h9-10,12-14,16-20,24-27,30-31,38,43,46-48,52,59H,4-8,11,15,21-23,28-29,32-35,54H2,1-3H3,(H,55,60)(H,56,61)(H,57,62)/t38-,43+,46-,47-,48-,52-/m1/s1.

What are the key properties of N-[[3-[3-[(2S,4S,6R)-4-[[(2R,4aR,8aR)-2-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-(2-aminophenyl)octanediamide?

N-[[3-[3-[(2S,4S,6R)-4-[[(2R,4aR,8aR)-2-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-(2-aminophenyl)octanediamide has a molecular weight of 872.16 g/mol, XLogP of 9.51, 17 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[3-[(2S,4S,6R)-4-[[(2R,4aR,8aR)-2-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-(2-aminophenyl)octanediamide is sourced from PubChem (CID 6679309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).