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

C43H52N4O5 — CID 6675913

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

N'-(2-aminophenyl)-N-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide (PubChem CID 6675913) has the molecular formula C43H52N4O5 and a molecular weight of 704.91 g/mol. Its IUPAC name is N'-(2-aminophenyl)-N-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide.

Molecular Properties

• Compound Name: N'-(2-aminophenyl)-N-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide
• PubChem CID: 6675913
• Molecular Formula: C43H52N4O5
• Molecular Weight: 704.91 g/mol
• Exact Mass: 704.39
• IUPAC Name: N'-(2-aminophenyl)-N-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide
• SMILES: C=CCN(C)C[C@@H]1C[C@H](c2ccc(CO)cc2)O[C@H](c2ccc(-c3ccccc3CNC(=O)CCCCCCC(=O)Nc3ccccc3N)cc2)O1
• InChI: InChI=1S/C43H52N4O5/c1-3-26-47(2)29-36-27-40(33-20-18-31(30-48)19-21-33)52-43(51-36)34-24-22-32(23-25-34)37-13-9-8-12-35(37)28-45-41(49)16-6-4-5-7-17-42(50)46-39-15-11-10-14-38(39)44/h3,8-15,18-25,36,40,43,48H,1,4-7,16-17,26-30,44H2,2H3,(H,45,49)(H,46,50)/t36-,40+,43+/m0/s1
• InChIKey: WGKVQLRUMAXUPF-UMRZWIEQSA-N
• XLogP: 7.69
• TPSA: 126.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.91
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N'-(2-aminophenyl)-N-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide (CID 6675913) is N'-(2-aminophenyl)-N-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide.

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

The canonical SMILES for N'-(2-aminophenyl)-N-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide is C=CCN(C)C[C@@H]1C[C@H](c2ccc(CO)cc2)O[C@H](c2ccc(-c3ccccc3CNC(=O)CCCCCCC(=O)Nc3ccccc3N)cc2)O1.

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

The InChIKey is WGKVQLRUMAXUPF-UMRZWIEQSA-N. The full InChI is InChI=1S/C43H52N4O5/c1-3-26-47(2)29-36-27-40(33-20-18-31(30-48)19-21-33)52-43(51-36)34-24-22-32(23-25-34)37-13-9-8-12-35(37)28-45-41(49)16-6-4-5-7-17-42(50)46-39-15-11-10-14-38(39)44/h3,8-15,18-25,36,40,43,48H,1,4-7,16-17,26-30,44H2,2H3,(H,45,49)(H,46,50)/t36-,40+,43+/m0/s1.

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

N'-(2-aminophenyl)-N-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide has a molecular weight of 704.91 g/mol, XLogP of 7.69, 18 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(2-aminophenyl)-N-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide is sourced from PubChem (CID 6675913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).