N'-hydroxy-N-[[3-[4-[(2R,4S,6R)-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]heptanediamide

C45H53N5O7 — CID 6675609

About N'-hydroxy-N-[[3-[4-[(2R,4S,6R)-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]heptanediamide

N'-hydroxy-N-[[3-[4-[(2R,4S,6R)-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]heptanediamide (PubChem CID 6675609) has the molecular formula C45H53N5O7 and a molecular weight of 775.95 g/mol. Its IUPAC name is N'-hydroxy-N-[[3-[4-[(2R,4S,6R)-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]heptanediamide.

Molecular Properties

• Compound Name: N'-hydroxy-N-[[3-[4-[(2R,4S,6R)-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]heptanediamide
• PubChem CID: 6675609
• Molecular Formula: C45H53N5O7
• Molecular Weight: 775.95 g/mol
• Exact Mass: 775.39
• IUPAC Name: N'-hydroxy-N-[[3-[4-[(2R,4S,6R)-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]heptanediamide
• SMILES: O=C(CCCCCC(=O)NCc1cccc(-c2ccc([C@H]3O[C@@H](CN4CCC5(CC4)C(=O)NCN5c4ccccc4)C[C@@H](c4ccc(CO)cc4)O3)cc2)c1)NO
• InChI: InChI=1S/C45H53N5O7/c51-30-32-14-16-35(17-15-32)40-27-39(29-49-24-22-45(23-25-49)44(54)47-31-50(45)38-10-3-1-4-11-38)56-43(57-40)36-20-18-34(19-21-36)37-9-7-8-33(26-37)28-46-41(52)12-5-2-6-13-42(53)48-55/h1,3-4,7-11,14-21,26,39-40,43,51,55H,2,5-6,12-13,22-25,27-31H2,(H,46,52)(H,47,54)(H,48,53)/t39-,40+,43+/m1/s1
• InChIKey: KNZDHJWMEKMQKN-LTRHYXLKSA-N
• XLogP: 5.89
• TPSA: 152.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.95
LogP ≤ 5	5.89
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-[[3-[4-[(2R,4S,6R)-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]heptanediamide?

The IUPAC name of N'-hydroxy-N-[[3-[4-[(2R,4S,6R)-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]heptanediamide (CID 6675609) is N'-hydroxy-N-[[3-[4-[(2R,4S,6R)-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]heptanediamide.

What is the SMILES notation for N'-hydroxy-N-[[3-[4-[(2R,4S,6R)-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]heptanediamide?

The canonical SMILES for N'-hydroxy-N-[[3-[4-[(2R,4S,6R)-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]heptanediamide is O=C(CCCCCC(=O)NCc1cccc(-c2ccc([C@H]3O[C@@H](CN4CCC5(CC4)C(=O)NCN5c4ccccc4)C[C@@H](c4ccc(CO)cc4)O3)cc2)c1)NO.

What is the InChIKey of N'-hydroxy-N-[[3-[4-[(2R,4S,6R)-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]heptanediamide?

The InChIKey is KNZDHJWMEKMQKN-LTRHYXLKSA-N. The full InChI is InChI=1S/C45H53N5O7/c51-30-32-14-16-35(17-15-32)40-27-39(29-49-24-22-45(23-25-49)44(54)47-31-50(45)38-10-3-1-4-11-38)56-43(57-40)36-20-18-34(19-21-36)37-9-7-8-33(26-37)28-46-41(52)12-5-2-6-13-42(53)48-55/h1,3-4,7-11,14-21,26,39-40,43,51,55H,2,5-6,12-13,22-25,27-31H2,(H,46,52)(H,47,54)(H,48,53)/t39-,40+,43+/m1/s1.

What are the key properties of N'-hydroxy-N-[[3-[4-[(2R,4S,6R)-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]heptanediamide?

N'-hydroxy-N-[[3-[4-[(2R,4S,6R)-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]heptanediamide has a molecular weight of 775.95 g/mol, XLogP of 5.89, 15 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N'-hydroxy-N-[[3-[4-[(2R,4S,6R)-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]heptanediamide is sourced from PubChem (CID 6675609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).