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

C39H50N4O5 — CID 6673498

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

N'-(2-aminophenyl)-N-[4-[(2R,4R,6S)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]heptanediamide (PubChem CID 6673498) has the molecular formula C39H50N4O5 and a molecular weight of 654.85 g/mol. Its IUPAC name is N'-(2-aminophenyl)-N-[4-[(2R,4R,6S)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]heptanediamide.

Molecular Properties

• Compound Name: N'-(2-aminophenyl)-N-[4-[(2R,4R,6S)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]heptanediamide
• PubChem CID: 6673498
• Molecular Formula: C39H50N4O5
• Molecular Weight: 654.85 g/mol
• Exact Mass: 654.38
• IUPAC Name: N'-(2-aminophenyl)-N-[4-[(2R,4R,6S)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]heptanediamide
• SMILES: C=CCN(C[C@H]1C[C@@H](c2ccc(CO)cc2)O[C@@H](c2ccc(NC(=O)CCCCCC(=O)Nc3ccccc3N)cc2)O1)C1CCCC1
• InChI: InChI=1S/C39H50N4O5/c1-2-24-43(32-10-6-7-11-32)26-33-25-36(29-18-16-28(27-44)17-19-29)48-39(47-33)30-20-22-31(23-21-30)41-37(45)14-4-3-5-15-38(46)42-35-13-9-8-12-34(35)40/h2,8-9,12-13,16-23,32-33,36,39,44H,1,3-7,10-11,14-15,24-27,40H2,(H,41,45)(H,42,46)/t33-,36+,39+/m1/s1
• InChIKey: CQZRYOYEWJMXES-OVDDFZKSSA-N
• XLogP: 7.26
• TPSA: 126.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.85
LogP ≤ 5	7.26
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-[4-[(2R,4R,6S)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]heptanediamide?

The IUPAC name of N'-(2-aminophenyl)-N-[4-[(2R,4R,6S)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]heptanediamide (CID 6673498) is N'-(2-aminophenyl)-N-[4-[(2R,4R,6S)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]heptanediamide.

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

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

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

The InChIKey is CQZRYOYEWJMXES-OVDDFZKSSA-N. The full InChI is InChI=1S/C39H50N4O5/c1-2-24-43(32-10-6-7-11-32)26-33-25-36(29-18-16-28(27-44)17-19-29)48-39(47-33)30-20-22-31(23-21-30)41-37(45)14-4-3-5-15-38(46)42-35-13-9-8-12-34(35)40/h2,8-9,12-13,16-23,32-33,36,39,44H,1,3-7,10-11,14-15,24-27,40H2,(H,41,45)(H,42,46)/t33-,36+,39+/m1/s1.

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

N'-(2-aminophenyl)-N-[4-[(2R,4R,6S)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]heptanediamide has a molecular weight of 654.85 g/mol, XLogP of 7.26, 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-[4-[(2R,4R,6S)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]heptanediamide is sourced from PubChem (CID 6673498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).