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

C44H52N4O5 — CID 3882272

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

N'-(2-aminophenyl)-N-[[3-[4-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide (PubChem CID 3882272) has the molecular formula C44H52N4O5 and a molecular weight of 716.92 g/mol. Its IUPAC name is N'-(2-aminophenyl)-N-[[3-[4-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide.

Molecular Properties

• Compound Name: N'-(2-aminophenyl)-N-[[3-[4-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide
• PubChem CID: 3882272
• Molecular Formula: C44H52N4O5
• Molecular Weight: 716.92 g/mol
• Exact Mass: 716.39
• IUPAC Name: N'-(2-aminophenyl)-N-[[3-[4-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide
• SMILES: C=CCN(CC1CC(c2ccc(CO)cc2)OC(c2ccc(-c3cccc(CNC(=O)CCCC(=O)Nc4ccccc4N)c3)cc2)O1)C1CCCC1
• InChI: InChI=1S/C44H52N4O5/c1-2-25-48(37-11-3-4-12-37)29-38-27-41(34-19-17-31(30-49)18-20-34)53-44(52-38)35-23-21-33(22-24-35)36-10-7-9-32(26-36)28-46-42(50)15-8-16-43(51)47-40-14-6-5-13-39(40)45/h2,5-7,9-10,13-14,17-24,26,37-38,41,44,49H,1,3-4,8,11-12,15-16,25,27-30,45H2,(H,46,50)(H,47,51)
• InChIKey: FWTTVMSEGJLYJY-UHFFFAOYSA-N
• XLogP: 7.83
• TPSA: 126.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.92
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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-[[3-[4-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide?

The IUPAC name of N'-(2-aminophenyl)-N-[[3-[4-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide (CID 3882272) is N'-(2-aminophenyl)-N-[[3-[4-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide.

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

The canonical SMILES for N'-(2-aminophenyl)-N-[[3-[4-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide is C=CCN(CC1CC(c2ccc(CO)cc2)OC(c2ccc(-c3cccc(CNC(=O)CCCC(=O)Nc4ccccc4N)c3)cc2)O1)C1CCCC1.

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

The InChIKey is FWTTVMSEGJLYJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H52N4O5/c1-2-25-48(37-11-3-4-12-37)29-38-27-41(34-19-17-31(30-49)18-20-34)53-44(52-38)35-23-21-33(22-24-35)36-10-7-9-32(26-36)28-46-42(50)15-8-16-43(51)47-40-14-6-5-13-39(40)45/h2,5-7,9-10,13-14,17-24,26,37-38,41,44,49H,1,3-4,8,11-12,15-16,25,27-30,45H2,(H,46,50)(H,47,51).

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

N'-(2-aminophenyl)-N-[[3-[4-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide has a molecular weight of 716.92 g/mol, XLogP of 7.83, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(2-aminophenyl)-N-[[3-[4-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide is sourced from PubChem (CID 3882272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).