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

C40H52N4O5 — CID 6677089

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

N'-(2-aminophenyl)-N-[3-[(2S,4S,6R)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]octanediamide (PubChem CID 6677089) has the molecular formula C40H52N4O5 and a molecular weight of 668.88 g/mol. Its IUPAC name is N'-(2-aminophenyl)-N-[3-[(2S,4S,6R)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]octanediamide.

Molecular Properties

• Compound Name: N'-(2-aminophenyl)-N-[3-[(2S,4S,6R)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]octanediamide
• PubChem CID: 6677089
• Molecular Formula: C40H52N4O5
• Molecular Weight: 668.88 g/mol
• Exact Mass: 668.39
• IUPAC Name: N'-(2-aminophenyl)-N-[3-[(2S,4S,6R)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]octanediamide
• SMILES: C=CCN(C[C@@H]1C[C@H](c2ccc(CO)cc2)O[C@H](c2cccc(NC(=O)CCCCCCC(=O)Nc3ccccc3N)c2)O1)C1CCCC1
• InChI: InChI=1S/C40H52N4O5/c1-2-24-44(33-14-7-8-15-33)27-34-26-37(30-22-20-29(28-45)21-23-30)49-40(48-34)31-12-11-13-32(25-31)42-38(46)18-5-3-4-6-19-39(47)43-36-17-10-9-16-35(36)41/h2,9-13,16-17,20-23,25,33-34,37,40,45H,1,3-8,14-15,18-19,24,26-28,41H2,(H,42,46)(H,43,47)/t34-,37+,40+/m0/s1
• InChIKey: XGZSNFNLZGVOKS-SQPBBZFASA-N
• XLogP: 7.65
• TPSA: 126.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.88
LogP ≤ 5	7.65
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-[3-[(2S,4S,6R)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]octanediamide?

The IUPAC name of N'-(2-aminophenyl)-N-[3-[(2S,4S,6R)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]octanediamide (CID 6677089) is N'-(2-aminophenyl)-N-[3-[(2S,4S,6R)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]octanediamide.

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

The canonical SMILES for N'-(2-aminophenyl)-N-[3-[(2S,4S,6R)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]octanediamide is C=CCN(C[C@@H]1C[C@H](c2ccc(CO)cc2)O[C@H](c2cccc(NC(=O)CCCCCCC(=O)Nc3ccccc3N)c2)O1)C1CCCC1.

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

The InChIKey is XGZSNFNLZGVOKS-SQPBBZFASA-N. The full InChI is InChI=1S/C40H52N4O5/c1-2-24-44(33-14-7-8-15-33)27-34-26-37(30-22-20-29(28-45)21-23-30)49-40(48-34)31-12-11-13-32(25-31)42-38(46)18-5-3-4-6-19-39(47)43-36-17-10-9-16-35(36)41/h2,9-13,16-17,20-23,25,33-34,37,40,45H,1,3-8,14-15,18-19,24,26-28,41H2,(H,42,46)(H,43,47)/t34-,37+,40+/m0/s1.

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

N'-(2-aminophenyl)-N-[3-[(2S,4S,6R)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]octanediamide has a molecular weight of 668.88 g/mol, XLogP of 7.65, 17 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-[(2S,4S,6R)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]octanediamide is sourced from PubChem (CID 6677089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).