N-[[3-[4-[(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)pentanediamide

C50H63N5O6 — CID 6679276

About N-[[3-[4-[(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)pentanediamide

N-[[3-[4-[(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)pentanediamide (PubChem CID 6679276) has the molecular formula C50H63N5O6 and a molecular weight of 830.08 g/mol. Its IUPAC name is N-[[3-[4-[(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)pentanediamide.

Molecular Properties

• Compound Name: N-[[3-[4-[(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)pentanediamide
• PubChem CID: 6679276
• Molecular Formula: C50H63N5O6
• Molecular Weight: 830.08 g/mol
• Exact Mass: 829.48
• IUPAC Name: N-[[3-[4-[(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)pentanediamide
• 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](c2ccc(-c3cccc(CNC(=O)CCCC(=O)Nc4ccccc4N)c3)cc2)O1
• InChI: InChI=1S/C50H63N5O6/c1-50(2,3)54-48(59)44-27-26-36-11-4-7-15-43(36)55(44)31-40-29-45(37-20-18-33(32-56)19-21-37)61-49(60-40)38-24-22-35(23-25-38)39-12-8-10-34(28-39)30-52-46(57)16-9-17-47(58)53-42-14-6-5-13-41(42)51/h5-6,8,10,12-14,18-25,28,36,40,43-45,49,56H,4,7,9,11,15-17,26-27,29-32,51H2,1-3H3,(H,52,57)(H,53,58)(H,54,59)/t36-,40+,43-,44-,45-,49-/m1/s1
• InChIKey: TYTDFNGJBLTVMI-DUHIWZSISA-N
• XLogP: 8.34
• TPSA: 155.25 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	830.08
LogP ≤ 5	8.34
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-[(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)pentanediamide?

The IUPAC name of N-[[3-[4-[(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)pentanediamide (CID 6679276) is N-[[3-[4-[(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)pentanediamide.

What is the SMILES notation for N-[[3-[4-[(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)pentanediamide?

The canonical SMILES for N-[[3-[4-[(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)pentanediamide 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](c2ccc(-c3cccc(CNC(=O)CCCC(=O)Nc4ccccc4N)c3)cc2)O1.

What is the InChIKey of N-[[3-[4-[(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)pentanediamide?

The InChIKey is TYTDFNGJBLTVMI-DUHIWZSISA-N. The full InChI is InChI=1S/C50H63N5O6/c1-50(2,3)54-48(59)44-27-26-36-11-4-7-15-43(36)55(44)31-40-29-45(37-20-18-33(32-56)19-21-37)61-49(60-40)38-24-22-35(23-25-38)39-12-8-10-34(28-39)30-52-46(57)16-9-17-47(58)53-42-14-6-5-13-41(42)51/h5-6,8,10,12-14,18-25,28,36,40,43-45,49,56H,4,7,9,11,15-17,26-27,29-32,51H2,1-3H3,(H,52,57)(H,53,58)(H,54,59)/t36-,40+,43-,44-,45-,49-/m1/s1.

What are the key properties of N-[[3-[4-[(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)pentanediamide?

N-[[3-[4-[(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)pentanediamide has a molecular weight of 830.08 g/mol, XLogP of 8.34, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[4-[(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)pentanediamide is sourced from PubChem (CID 6679276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).