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

C41H53N3O6 — CID 6677124

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

N-[[3-[4-[(2S,4S,6R)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyoctanediamide (PubChem CID 6677124) has the molecular formula C41H53N3O6 and a molecular weight of 683.89 g/mol. Its IUPAC name is N-[[3-[4-[(2S,4S,6R)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyoctanediamide.

Molecular Properties

• Compound Name: N-[[3-[4-[(2S,4S,6R)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyoctanediamide
• PubChem CID: 6677124
• Molecular Formula: C41H53N3O6
• Molecular Weight: 683.89 g/mol
• Exact Mass: 683.39
• IUPAC Name: N-[[3-[4-[(2S,4S,6R)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyoctanediamide
• SMILES: C=CCN(C[C@@H]1C[C@H](c2ccc(CO)cc2)O[C@H](c2ccc(-c3cccc(CNC(=O)CCCCCCC(=O)NO)c3)cc2)O1)C1CCCC1
• InChI: InChI=1S/C41H53N3O6/c1-2-24-44(36-12-7-8-13-36)28-37-26-38(33-18-16-30(29-45)17-19-33)50-41(49-37)34-22-20-32(21-23-34)35-11-9-10-31(25-35)27-42-39(46)14-5-3-4-6-15-40(47)43-48/h2,9-11,16-23,25,36-38,41,45,48H,1,3-8,12-15,24,26-29H2,(H,42,46)(H,43,47)/t37-,38+,41+/m0/s1
• InChIKey: KBRRHYCXUVLGAM-XELUODRTSA-N
• XLogP: 7.28
• TPSA: 120.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.89
LogP ≤ 5	7.28
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-[[3-[4-[(2S,4S,6R)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyoctanediamide?

The IUPAC name of N-[[3-[4-[(2S,4S,6R)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyoctanediamide (CID 6677124) is N-[[3-[4-[(2S,4S,6R)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyoctanediamide.

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

The canonical SMILES for N-[[3-[4-[(2S,4S,6R)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyoctanediamide is C=CCN(C[C@@H]1C[C@H](c2ccc(CO)cc2)O[C@H](c2ccc(-c3cccc(CNC(=O)CCCCCCC(=O)NO)c3)cc2)O1)C1CCCC1.

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

The InChIKey is KBRRHYCXUVLGAM-XELUODRTSA-N. The full InChI is InChI=1S/C41H53N3O6/c1-2-24-44(36-12-7-8-13-36)28-37-26-38(33-18-16-30(29-45)17-19-33)50-41(49-37)34-22-20-32(21-23-34)35-11-9-10-31(25-35)27-42-39(46)14-5-3-4-6-15-40(47)43-48/h2,9-11,16-23,25,36-38,41,45,48H,1,3-8,12-15,24,26-29H2,(H,42,46)(H,43,47)/t37-,38+,41+/m0/s1.

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

N-[[3-[4-[(2S,4S,6R)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyoctanediamide has a molecular weight of 683.89 g/mol, XLogP of 7.28, 18 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[4-[(2S,4S,6R)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyoctanediamide is sourced from PubChem (CID 6677124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).