N-[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]-N'-(2-aminophenyl)heptanediamide

C45H61N5O6 — CID 6679246

About N-[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]-N'-(2-aminophenyl)heptanediamide

N-[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]-N'-(2-aminophenyl)heptanediamide (PubChem CID 6679246) has the molecular formula C45H61N5O6 and a molecular weight of 768.01 g/mol. Its IUPAC name is N-[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]-N'-(2-aminophenyl)heptanediamide.

Molecular Properties

• Compound Name: N-[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]-N'-(2-aminophenyl)heptanediamide
• PubChem CID: 6679246
• Molecular Formula: C45H61N5O6
• Molecular Weight: 768.01 g/mol
• Exact Mass: 767.46
• IUPAC Name: N-[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]-N'-(2-aminophenyl)heptanediamide
• 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(NC(=O)CCCCCC(=O)Nc3ccccc3N)c2)O1
• InChI: InChI=1S/C45H61N5O6/c1-45(2,3)49-43(54)39-25-24-31-12-7-10-17-38(31)50(39)28-35-27-40(32-22-20-30(29-51)21-23-32)56-44(55-35)33-13-11-14-34(26-33)47-41(52)18-5-4-6-19-42(53)48-37-16-9-8-15-36(37)46/h8-9,11,13-16,20-23,26,31,35,38-40,44,51H,4-7,10,12,17-19,24-25,27-29,46H2,1-3H3,(H,47,52)(H,48,53)(H,49,54)/t31-,35+,38-,39-,40-,44-/m1/s1
• InChIKey: ODLCGDGCRAVXNX-CEYDKKJCSA-N
• XLogP: 7.77
• TPSA: 155.25 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.01
LogP ≤ 5	7.77
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-[(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]-N'-(2-aminophenyl)heptanediamide?

The IUPAC name of N-[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]-N'-(2-aminophenyl)heptanediamide (CID 6679246) is N-[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]-N'-(2-aminophenyl)heptanediamide.

What is the SMILES notation for N-[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]-N'-(2-aminophenyl)heptanediamide?

The canonical SMILES for N-[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]-N'-(2-aminophenyl)heptanediamide 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(NC(=O)CCCCCC(=O)Nc3ccccc3N)c2)O1.

What is the InChIKey of N-[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]-N'-(2-aminophenyl)heptanediamide?

The InChIKey is ODLCGDGCRAVXNX-CEYDKKJCSA-N. The full InChI is InChI=1S/C45H61N5O6/c1-45(2,3)49-43(54)39-25-24-31-12-7-10-17-38(31)50(39)28-35-27-40(32-22-20-30(29-51)21-23-32)56-44(55-35)33-13-11-14-34(26-33)47-41(52)18-5-4-6-19-42(53)48-37-16-9-8-15-36(37)46/h8-9,11,13-16,20-23,26,31,35,38-40,44,51H,4-7,10,12,17-19,24-25,27-29,46H2,1-3H3,(H,47,52)(H,48,53)(H,49,54)/t31-,35+,38-,39-,40-,44-/m1/s1.

What are the key properties of N-[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]-N'-(2-aminophenyl)heptanediamide?

N-[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]-N'-(2-aminophenyl)heptanediamide has a molecular weight of 768.01 g/mol, XLogP of 7.77, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[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]-N'-(2-aminophenyl)heptanediamide is sourced from PubChem (CID 6679246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).