N'-(2-aminophenyl)-N-[[3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide

C52H60N6O6 — CID 6679213

About N'-(2-aminophenyl)-N-[[3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide

N'-(2-aminophenyl)-N-[[3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide (PubChem CID 6679213) has the molecular formula C52H60N6O6 and a molecular weight of 865.09 g/mol. Its IUPAC name is N'-(2-aminophenyl)-N-[[3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide.

Molecular Properties

• Compound Name: N'-(2-aminophenyl)-N-[[3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide
• PubChem CID: 6679213
• Molecular Formula: C52H60N6O6
• Molecular Weight: 865.09 g/mol
• Exact Mass: 864.46
• IUPAC Name: N'-(2-aminophenyl)-N-[[3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide
• SMILES: Nc1ccccc1NC(=O)CCCCCCC(=O)NCc1cccc(-c2ccc([C@@H]3O[C@H](CN4CCC5(CC4)C(=O)NCN5c4ccccc4)C[C@H](c4ccc(CO)cc4)O3)cc2)c1
• InChI: InChI=1S/C52H60N6O6/c53-45-15-8-9-16-46(45)56-49(61)18-7-2-1-6-17-48(60)54-33-38-11-10-12-42(31-38)39-23-25-41(26-24-39)50-63-44(32-47(64-50)40-21-19-37(35-59)20-22-40)34-57-29-27-52(28-30-57)51(62)55-36-58(52)43-13-4-3-5-14-43/h3-5,8-16,19-26,31,44,47,50,59H,1-2,6-7,17-18,27-30,32-36,53H2,(H,54,60)(H,55,62)(H,56,61)/t44-,47+,50+/m0/s1
• InChIKey: OUYFLUWQFTWCBE-LWTFJOFISA-N
• XLogP: 8.00
• TPSA: 158.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	865.09
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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'-(2-aminophenyl)-N-[[3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide?

The IUPAC name of N'-(2-aminophenyl)-N-[[3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide (CID 6679213) is N'-(2-aminophenyl)-N-[[3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide.

What is the SMILES notation for N'-(2-aminophenyl)-N-[[3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide?

The canonical SMILES for N'-(2-aminophenyl)-N-[[3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide is Nc1ccccc1NC(=O)CCCCCCC(=O)NCc1cccc(-c2ccc([C@@H]3O[C@H](CN4CCC5(CC4)C(=O)NCN5c4ccccc4)C[C@H](c4ccc(CO)cc4)O3)cc2)c1.

What is the InChIKey of N'-(2-aminophenyl)-N-[[3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide?

The InChIKey is OUYFLUWQFTWCBE-LWTFJOFISA-N. The full InChI is InChI=1S/C52H60N6O6/c53-45-15-8-9-16-46(45)56-49(61)18-7-2-1-6-17-48(60)54-33-38-11-10-12-42(31-38)39-23-25-41(26-24-39)50-63-44(32-47(64-50)40-21-19-37(35-59)20-22-40)34-57-29-27-52(28-30-57)51(62)55-36-58(52)43-13-4-3-5-14-43/h3-5,8-16,19-26,31,44,47,50,59H,1-2,6-7,17-18,27-30,32-36,53H2,(H,54,60)(H,55,62)(H,56,61)/t44-,47+,50+/m0/s1.

What are the key properties of N'-(2-aminophenyl)-N-[[3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide?

N'-(2-aminophenyl)-N-[[3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide has a molecular weight of 865.09 g/mol, XLogP of 8.00, 17 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(2-aminophenyl)-N-[[3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide is sourced from PubChem (CID 6679213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).