N'-hydroxy-N-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide

C46H55N5O7 — CID 6679224

About N'-hydroxy-N-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide

N'-hydroxy-N-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide (PubChem CID 6679224) has the molecular formula C46H55N5O7 and a molecular weight of 789.97 g/mol. Its IUPAC name is N'-hydroxy-N-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide.

Molecular Properties

• Compound Name: N'-hydroxy-N-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide
• PubChem CID: 6679224
• Molecular Formula: C46H55N5O7
• Molecular Weight: 789.97 g/mol
• Exact Mass: 789.41
• IUPAC Name: N'-hydroxy-N-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide
• SMILES: O=C(CCCCCCC(=O)NCc1ccccc1-c1ccc([C@@H]2O[C@H](CN3CCC4(CC3)C(=O)NCN4c3ccccc3)C[C@H](c3ccc(CO)cc3)O2)cc1)NO
• InChI: InChI=1S/C46H55N5O7/c52-31-33-16-18-35(19-17-33)41-28-39(30-50-26-24-46(25-27-50)45(55)48-32-51(46)38-11-4-3-5-12-38)57-44(58-41)36-22-20-34(21-23-36)40-13-9-8-10-37(40)29-47-42(53)14-6-1-2-7-15-43(54)49-56/h3-5,8-13,16-23,39,41,44,52,56H,1-2,6-7,14-15,24-32H2,(H,47,53)(H,48,55)(H,49,54)/t39-,41+,44+/m0/s1
• InChIKey: KHLGEUVMPXDEJD-QQUHEXLGSA-N
• XLogP: 6.28
• TPSA: 152.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.97
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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'-hydroxy-N-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide?

The IUPAC name of N'-hydroxy-N-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide (CID 6679224) is N'-hydroxy-N-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide.

What is the SMILES notation for N'-hydroxy-N-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide?

The canonical SMILES for N'-hydroxy-N-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide is O=C(CCCCCCC(=O)NCc1ccccc1-c1ccc([C@@H]2O[C@H](CN3CCC4(CC3)C(=O)NCN4c3ccccc3)C[C@H](c3ccc(CO)cc3)O2)cc1)NO.

What is the InChIKey of N'-hydroxy-N-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide?

The InChIKey is KHLGEUVMPXDEJD-QQUHEXLGSA-N. The full InChI is InChI=1S/C46H55N5O7/c52-31-33-16-18-35(19-17-33)41-28-39(30-50-26-24-46(25-27-50)45(55)48-32-51(46)38-11-4-3-5-12-38)57-44(58-41)36-22-20-34(21-23-36)40-13-9-8-10-37(40)29-47-42(53)14-6-1-2-7-15-43(54)49-56/h3-5,8-13,16-23,39,41,44,52,56H,1-2,6-7,14-15,24-32H2,(H,47,53)(H,48,55)(H,49,54)/t39-,41+,44+/m0/s1.

What are the key properties of N'-hydroxy-N-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide?

N'-hydroxy-N-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide has a molecular weight of 789.97 g/mol, XLogP of 6.28, 16 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N'-hydroxy-N-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide is sourced from PubChem (CID 6679224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).