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

C36H45N3O7 — CID 6676326

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

N'-hydroxy-N-[[3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide (PubChem CID 6676326) has the molecular formula C36H45N3O7 and a molecular weight of 631.77 g/mol. Its IUPAC name is N'-hydroxy-N-[[3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide.

Molecular Properties

• Compound Name: N'-hydroxy-N-[[3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide
• PubChem CID: 6676326
• Molecular Formula: C36H45N3O7
• Molecular Weight: 631.77 g/mol
• Exact Mass: 631.33
• IUPAC Name: N'-hydroxy-N-[[3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide
• SMILES: O=C(CCCCC(=O)NCc1cccc(-c2ccc([C@@H]3O[C@H](CN4CCC[C@H]4CO)C[C@H](c4ccc(CO)cc4)O3)cc2)c1)NO
• InChI: InChI=1S/C36H45N3O7/c40-23-25-10-12-28(13-11-25)33-20-32(22-39-18-4-7-31(39)24-41)45-36(46-33)29-16-14-27(15-17-29)30-6-3-5-26(19-30)21-37-34(42)8-1-2-9-35(43)38-44/h3,5-6,10-17,19,31-33,36,40-41,44H,1-2,4,7-9,18,20-24H2,(H,37,42)(H,38,43)/t31-,32-,33+,36+/m0/s1
• InChIKey: AEHHLYXCEVHDJF-YCNHBXJWSA-N
• XLogP: 4.53
• TPSA: 140.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.77
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	5
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'-hydroxy-N-[[3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide?

The IUPAC name of N'-hydroxy-N-[[3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide (CID 6676326) is N'-hydroxy-N-[[3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide.

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

The canonical SMILES for N'-hydroxy-N-[[3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide is O=C(CCCCC(=O)NCc1cccc(-c2ccc([C@@H]3O[C@H](CN4CCC[C@H]4CO)C[C@H](c4ccc(CO)cc4)O3)cc2)c1)NO.

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

The InChIKey is AEHHLYXCEVHDJF-YCNHBXJWSA-N. The full InChI is InChI=1S/C36H45N3O7/c40-23-25-10-12-28(13-11-25)33-20-32(22-39-18-4-7-31(39)24-41)45-36(46-33)29-16-14-27(15-17-29)30-6-3-5-26(19-30)21-37-34(42)8-1-2-9-35(43)38-44/h3,5-6,10-17,19,31-33,36,40-41,44H,1-2,4,7-9,18,20-24H2,(H,37,42)(H,38,43)/t31-,32-,33+,36+/m0/s1.

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

N'-hydroxy-N-[[3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide has a molecular weight of 631.77 g/mol, XLogP of 4.53, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-hydroxy-N-[[3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide is sourced from PubChem (CID 6676326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).