N'-(2-aminophenyl)-N-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide

C49H56N6O7 — CID 6679021

About N'-(2-aminophenyl)-N-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide

N'-(2-aminophenyl)-N-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide (PubChem CID 6679021) has the molecular formula C49H56N6O7 and a molecular weight of 841.02 g/mol. Its IUPAC name is N'-(2-aminophenyl)-N-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide.

Molecular Properties

• Compound Name: N'-(2-aminophenyl)-N-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide
• PubChem CID: 6679021
• Molecular Formula: C49H56N6O7
• Molecular Weight: 841.02 g/mol
• Exact Mass: 840.42
• IUPAC Name: N'-(2-aminophenyl)-N-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide
• SMILES: Nc1ccccc1NC(=O)CCCCCCC(=O)NCc1cccc(-c2cccc([C@@H]3O[C@H](CN4CCN(c5ccc([N+](=O)[O-])cc5)CC4)C[C@H](c4ccc(CO)cc4)O3)c2)c1
• InChI: InChI=1S/C49H56N6O7/c50-44-13-5-6-14-45(44)52-48(58)16-4-2-1-3-15-47(57)51-32-36-9-7-10-38(29-36)39-11-8-12-40(30-39)49-61-43(31-46(62-49)37-19-17-35(34-56)18-20-37)33-53-25-27-54(28-26-53)41-21-23-42(24-22-41)55(59)60/h5-14,17-24,29-30,43,46,49,56H,1-4,15-16,25-28,31-34,50H2,(H,51,57)(H,52,58)/t43-,46+,49+/m0/s1
• InChIKey: REGZWTSUDCYPKK-OZFBWUEVSA-N
• XLogP: 8.30
• TPSA: 172.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.02
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-(2-aminophenyl)-N-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide?

The IUPAC name of N'-(2-aminophenyl)-N-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide (CID 6679021) is N'-(2-aminophenyl)-N-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide.

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

The canonical SMILES for N'-(2-aminophenyl)-N-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide is Nc1ccccc1NC(=O)CCCCCCC(=O)NCc1cccc(-c2cccc([C@@H]3O[C@H](CN4CCN(c5ccc([N+](=O)[O-])cc5)CC4)C[C@H](c4ccc(CO)cc4)O3)c2)c1.

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

The InChIKey is REGZWTSUDCYPKK-OZFBWUEVSA-N. The full InChI is InChI=1S/C49H56N6O7/c50-44-13-5-6-14-45(44)52-48(58)16-4-2-1-3-15-47(57)51-32-36-9-7-10-38(29-36)39-11-8-12-40(30-39)49-61-43(31-46(62-49)37-19-17-35(34-56)18-20-37)33-53-25-27-54(28-26-53)41-21-23-42(24-22-41)55(59)60/h5-14,17-24,29-30,43,46,49,56H,1-4,15-16,25-28,31-34,50H2,(H,51,57)(H,52,58)/t43-,46+,49+/m0/s1.

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

N'-(2-aminophenyl)-N-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide has a molecular weight of 841.02 g/mol, XLogP of 8.30, 18 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(2-aminophenyl)-N-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide is sourced from PubChem (CID 6679021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).