N'-(2-aminophenyl)-N-[3-[(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]octanediamide

C45H54N6O6 — CID 6679177

About N'-(2-aminophenyl)-N-[3-[(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]octanediamide

N'-(2-aminophenyl)-N-[3-[(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]octanediamide (PubChem CID 6679177) has the molecular formula C45H54N6O6 and a molecular weight of 774.96 g/mol. Its IUPAC name is N'-(2-aminophenyl)-N-[3-[(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]octanediamide.

Molecular Properties

• Compound Name: N'-(2-aminophenyl)-N-[3-[(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]octanediamide
• PubChem CID: 6679177
• Molecular Formula: C45H54N6O6
• Molecular Weight: 774.96 g/mol
• Exact Mass: 774.41
• IUPAC Name: N'-(2-aminophenyl)-N-[3-[(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]octanediamide
• SMILES: Nc1ccccc1NC(=O)CCCCCCC(=O)Nc1cccc([C@@H]2O[C@H](CN3CCC4(CC3)C(=O)NCN4c3ccccc3)C[C@H](c3ccc(CO)cc3)O2)c1
• InChI: InChI=1S/C45H54N6O6/c46-38-15-8-9-16-39(38)49-42(54)18-7-2-1-6-17-41(53)48-35-12-10-11-34(27-35)43-56-37(28-40(57-43)33-21-19-32(30-52)20-22-33)29-50-25-23-45(24-26-50)44(55)47-31-51(45)36-13-4-3-5-14-36/h3-5,8-16,19-22,27,37,40,43,52H,1-2,6-7,17-18,23-26,28-31,46H2,(H,47,55)(H,48,53)(H,49,54)/t37-,40+,43+/m0/s1
• InChIKey: RAUGKRJVLVRFAZ-IKYNNGHGSA-N
• XLogP: 6.65
• TPSA: 158.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.96
LogP ≤ 5	6.65
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-[(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]octanediamide?

The IUPAC name of N'-(2-aminophenyl)-N-[3-[(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]octanediamide (CID 6679177) is N'-(2-aminophenyl)-N-[3-[(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]octanediamide.

What is the SMILES notation for N'-(2-aminophenyl)-N-[3-[(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]octanediamide?

The canonical SMILES for N'-(2-aminophenyl)-N-[3-[(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]octanediamide is Nc1ccccc1NC(=O)CCCCCCC(=O)Nc1cccc([C@@H]2O[C@H](CN3CCC4(CC3)C(=O)NCN4c3ccccc3)C[C@H](c3ccc(CO)cc3)O2)c1.

What is the InChIKey of N'-(2-aminophenyl)-N-[3-[(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]octanediamide?

The InChIKey is RAUGKRJVLVRFAZ-IKYNNGHGSA-N. The full InChI is InChI=1S/C45H54N6O6/c46-38-15-8-9-16-39(38)49-42(54)18-7-2-1-6-17-41(53)48-35-12-10-11-34(27-35)43-56-37(28-40(57-43)33-21-19-32(30-52)20-22-33)29-50-25-23-45(24-26-50)44(55)47-31-51(45)36-13-4-3-5-14-36/h3-5,8-16,19-22,27,37,40,43,52H,1-2,6-7,17-18,23-26,28-31,46H2,(H,47,55)(H,48,53)(H,49,54)/t37-,40+,43+/m0/s1.

What are the key properties of N'-(2-aminophenyl)-N-[3-[(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]octanediamide?

N'-(2-aminophenyl)-N-[3-[(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]octanediamide has a molecular weight of 774.96 g/mol, XLogP of 6.65, 15 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-[(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]octanediamide is sourced from PubChem (CID 6679177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).