N'-hydroxy-N-[[4-[(2R,4R,6S)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]heptanediamide

C35H45N3O8 — CID 6675165

About N'-hydroxy-N-[[4-[(2R,4R,6S)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]heptanediamide

N'-hydroxy-N-[[4-[(2R,4R,6S)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]heptanediamide (PubChem CID 6675165) has the molecular formula C35H45N3O8 and a molecular weight of 635.76 g/mol. Its IUPAC name is N'-hydroxy-N-[[4-[(2R,4R,6S)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]heptanediamide.

Molecular Properties

• Compound Name: N'-hydroxy-N-[[4-[(2R,4R,6S)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]heptanediamide
• PubChem CID: 6675165
• Molecular Formula: C35H45N3O8
• Molecular Weight: 635.76 g/mol
• Exact Mass: 635.32
• IUPAC Name: N'-hydroxy-N-[[4-[(2R,4R,6S)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]heptanediamide
• SMILES: CN(C[C@H]1C[C@@H](c2ccc(CO)cc2)O[C@@H](c2ccc(CNC(=O)CCCCCC(=O)NO)cc2)O1)C[C@@H](O)c1cccc(O)c1
• InChI: InChI=1S/C35H45N3O8/c1-38(22-31(41)28-6-5-7-29(40)18-28)21-30-19-32(26-14-12-25(23-39)13-15-26)46-35(45-30)27-16-10-24(11-17-27)20-36-33(42)8-3-2-4-9-34(43)37-44/h5-7,10-18,30-32,35,39-41,44H,2-4,8-9,19-23H2,1H3,(H,36,42)(H,37,43)/t30-,31-,32+,35+/m1/s1
• InChIKey: PBINZKYEWINSBG-UWEBUPBHSA-N
• XLogP: 4.17
• TPSA: 160.82 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.76
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	6
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-[[4-[(2R,4R,6S)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]heptanediamide?

The IUPAC name of N'-hydroxy-N-[[4-[(2R,4R,6S)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]heptanediamide (CID 6675165) is N'-hydroxy-N-[[4-[(2R,4R,6S)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]heptanediamide.

What is the SMILES notation for N'-hydroxy-N-[[4-[(2R,4R,6S)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]heptanediamide?

The canonical SMILES for N'-hydroxy-N-[[4-[(2R,4R,6S)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]heptanediamide is CN(C[C@H]1C[C@@H](c2ccc(CO)cc2)O[C@@H](c2ccc(CNC(=O)CCCCCC(=O)NO)cc2)O1)C[C@@H](O)c1cccc(O)c1.

What is the InChIKey of N'-hydroxy-N-[[4-[(2R,4R,6S)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]heptanediamide?

The InChIKey is PBINZKYEWINSBG-UWEBUPBHSA-N. The full InChI is InChI=1S/C35H45N3O8/c1-38(22-31(41)28-6-5-7-29(40)18-28)21-30-19-32(26-14-12-25(23-39)13-15-26)46-35(45-30)27-16-10-24(11-17-27)20-36-33(42)8-3-2-4-9-34(43)37-44/h5-7,10-18,30-32,35,39-41,44H,2-4,8-9,19-23H2,1H3,(H,36,42)(H,37,43)/t30-,31-,32+,35+/m1/s1.

What are the key properties of N'-hydroxy-N-[[4-[(2R,4R,6S)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]heptanediamide?

N'-hydroxy-N-[[4-[(2R,4R,6S)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]heptanediamide has a molecular weight of 635.76 g/mol, XLogP of 4.17, 16 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N'-hydroxy-N-[[4-[(2R,4R,6S)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]heptanediamide is sourced from PubChem (CID 6675165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).