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

C40H51N3O6 — CID 4017516

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

N-[[2-[4-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyheptanediamide (PubChem CID 4017516) has the molecular formula C40H51N3O6 and a molecular weight of 669.86 g/mol. Its IUPAC name is N-[[2-[4-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyheptanediamide.

Molecular Properties

• Compound Name: N-[[2-[4-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyheptanediamide
• PubChem CID: 4017516
• Molecular Formula: C40H51N3O6
• Molecular Weight: 669.86 g/mol
• Exact Mass: 669.38
• IUPAC Name: N-[[2-[4-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyheptanediamide
• SMILES: C=CCN(CC1CC(c2ccc(CO)cc2)OC(c2ccc(-c3ccccc3CNC(=O)CCCCCC(=O)NO)cc2)O1)C1CCCC1
• InChI: InChI=1S/C40H51N3O6/c1-2-24-43(34-11-7-8-12-34)27-35-25-37(31-18-16-29(28-44)17-19-31)49-40(48-35)32-22-20-30(21-23-32)36-13-9-6-10-33(36)26-41-38(45)14-4-3-5-15-39(46)42-47/h2,6,9-10,13,16-23,34-35,37,40,44,47H,1,3-5,7-8,11-12,14-15,24-28H2,(H,41,45)(H,42,46)
• InChIKey: MQVIHTBACXNECM-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 120.36 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	669.86
LogP ≤ 5	6.89
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': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[[2-[4-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyheptanediamide (CID 4017516) is N-[[2-[4-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyheptanediamide.

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

The canonical SMILES for N-[[2-[4-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyheptanediamide is C=CCN(CC1CC(c2ccc(CO)cc2)OC(c2ccc(-c3ccccc3CNC(=O)CCCCCC(=O)NO)cc2)O1)C1CCCC1.

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

The InChIKey is MQVIHTBACXNECM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H51N3O6/c1-2-24-43(34-11-7-8-12-34)27-35-25-37(31-18-16-29(28-44)17-19-31)49-40(48-35)32-22-20-30(21-23-32)36-13-9-6-10-33(36)26-41-38(45)14-4-3-5-15-39(46)42-47/h2,6,9-10,13,16-23,34-35,37,40,44,47H,1,3-5,7-8,11-12,14-15,24-28H2,(H,41,45)(H,42,46).

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

N-[[2-[4-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyheptanediamide has a molecular weight of 669.86 g/mol, XLogP of 6.89, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[4-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyheptanediamide is sourced from PubChem (CID 4017516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).