N-[[2-[4-[(2R,4R,6S)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyheptanediamide

C43H52N4O6 — CID 6674901

About N-[[2-[4-[(2R,4R,6S)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyheptanediamide

N-[[2-[4-[(2R,4R,6S)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyheptanediamide (PubChem CID 6674901) has the molecular formula C43H52N4O6 and a molecular weight of 720.91 g/mol. Its IUPAC name is N-[[2-[4-[(2R,4R,6S)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyheptanediamide.

Molecular Properties

• Compound Name: N-[[2-[4-[(2R,4R,6S)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyheptanediamide
• PubChem CID: 6674901
• Molecular Formula: C43H52N4O6
• Molecular Weight: 720.91 g/mol
• Exact Mass: 720.39
• IUPAC Name: N-[[2-[4-[(2R,4R,6S)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyheptanediamide
• SMILES: O=C(CCCCCC(=O)NCc1ccccc1-c1ccc([C@H]2O[C@@H](CN3CCN(Cc4ccccc4)CC3)C[C@@H](c3ccc(CO)cc3)O2)cc1)NO
• InChI: InChI=1S/C43H52N4O6/c48-31-33-15-17-35(18-16-33)40-27-38(30-47-25-23-46(24-26-47)29-32-9-3-1-4-10-32)52-43(53-40)36-21-19-34(20-22-36)39-12-8-7-11-37(39)28-44-41(49)13-5-2-6-14-42(50)45-51/h1,3-4,7-12,15-22,38,40,43,48,51H,2,5-6,13-14,23-31H2,(H,44,49)(H,45,50)/t38-,40+,43+/m1/s1
• InChIKey: SQUQBHHDWWEOCF-ZPRHKEMQSA-N
• XLogP: 6.28
• TPSA: 123.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.91
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[2-[4-[(2R,4R,6S)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyheptanediamide?

The IUPAC name of N-[[2-[4-[(2R,4R,6S)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyheptanediamide (CID 6674901) is N-[[2-[4-[(2R,4R,6S)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyheptanediamide.

What is the SMILES notation for N-[[2-[4-[(2R,4R,6S)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyheptanediamide?

The canonical SMILES for N-[[2-[4-[(2R,4R,6S)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyheptanediamide is O=C(CCCCCC(=O)NCc1ccccc1-c1ccc([C@H]2O[C@@H](CN3CCN(Cc4ccccc4)CC3)C[C@@H](c3ccc(CO)cc3)O2)cc1)NO.

What is the InChIKey of N-[[2-[4-[(2R,4R,6S)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyheptanediamide?

The InChIKey is SQUQBHHDWWEOCF-ZPRHKEMQSA-N. The full InChI is InChI=1S/C43H52N4O6/c48-31-33-15-17-35(18-16-33)40-27-38(30-47-25-23-46(24-26-47)29-32-9-3-1-4-10-32)52-43(53-40)36-21-19-34(20-22-36)39-12-8-7-11-37(39)28-44-41(49)13-5-2-6-14-42(50)45-51/h1,3-4,7-12,15-22,38,40,43,48,51H,2,5-6,13-14,23-31H2,(H,44,49)(H,45,50)/t38-,40+,43+/m1/s1.

What are the key properties of N-[[2-[4-[(2R,4R,6S)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyheptanediamide?

N-[[2-[4-[(2R,4R,6S)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyheptanediamide has a molecular weight of 720.91 g/mol, XLogP of 6.28, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[4-[(2R,4R,6S)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyheptanediamide is sourced from PubChem (CID 6674901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).