2-[[3-[4-[(2S,4S,5R,6R)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione

C42H44N2O5 — CID 6683535

About 2-[[3-[4-[(2S,4S,5R,6R)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione

2-[[3-[4-[(2S,4S,5R,6R)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione (PubChem CID 6683535) has the molecular formula C42H44N2O5 and a molecular weight of 656.82 g/mol. Its IUPAC name is 2-[[3-[4-[(2S,4S,5R,6R)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[[3-[4-[(2S,4S,5R,6R)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione
• PubChem CID: 6683535
• Molecular Formula: C42H44N2O5
• Molecular Weight: 656.82 g/mol
• Exact Mass: 656.33
• IUPAC Name: 2-[[3-[4-[(2S,4S,5R,6R)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione
• SMILES: C=CCN(C[C@H]1O[C@@H](c2ccc(-c3cccc(CN4C(=O)c5ccccc5C4=O)c3)cc2)O[C@@H](c2ccc(CO)cc2)[C@H]1C)C1CCCC1
• InChI: InChI=1S/C42H44N2O5/c1-3-23-43(35-11-4-5-12-35)26-38-28(2)39(32-17-15-29(27-45)16-18-32)49-42(48-38)33-21-19-31(20-22-33)34-10-8-9-30(24-34)25-44-40(46)36-13-6-7-14-37(36)41(44)47/h3,6-10,13-22,24,28,35,38-39,42,45H,1,4-5,11-12,23,25-27H2,2H3/t28-,38+,39+,42+/m0/s1
• InChIKey: XKVNOAFBWKIDSS-DVRNBNHCSA-N
• XLogP: 7.86
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.82
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[4-[(2S,4S,5R,6R)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione?

The IUPAC name of 2-[[3-[4-[(2S,4S,5R,6R)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione (CID 6683535) is 2-[[3-[4-[(2S,4S,5R,6R)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[[3-[4-[(2S,4S,5R,6R)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione?

The canonical SMILES for 2-[[3-[4-[(2S,4S,5R,6R)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione is C=CCN(C[C@H]1O[C@@H](c2ccc(-c3cccc(CN4C(=O)c5ccccc5C4=O)c3)cc2)O[C@@H](c2ccc(CO)cc2)[C@H]1C)C1CCCC1.

What is the InChIKey of 2-[[3-[4-[(2S,4S,5R,6R)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione?

The InChIKey is XKVNOAFBWKIDSS-DVRNBNHCSA-N. The full InChI is InChI=1S/C42H44N2O5/c1-3-23-43(35-11-4-5-12-35)26-38-28(2)39(32-17-15-29(27-45)16-18-32)49-42(48-38)33-21-19-31(20-22-33)34-10-8-9-30(24-34)25-44-40(46)36-13-6-7-14-37(36)41(44)47/h3,6-10,13-22,24,28,35,38-39,42,45H,1,4-5,11-12,23,25-27H2,2H3/t28-,38+,39+,42+/m0/s1.

What are the key properties of 2-[[3-[4-[(2S,4S,5R,6R)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione?

2-[[3-[4-[(2S,4S,5R,6R)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione has a molecular weight of 656.82 g/mol, XLogP of 7.86, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[4-[(2S,4S,5R,6R)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 6683535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).