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

C38H49N3O7 — CID 6676857

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

N'-hydroxy-N-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide (PubChem CID 6676857) has the molecular formula C38H49N3O7 and a molecular weight of 659.82 g/mol. Its IUPAC name is N'-hydroxy-N-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide.

Molecular Properties

• Compound Name: N'-hydroxy-N-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide
• PubChem CID: 6676857
• Molecular Formula: C38H49N3O7
• Molecular Weight: 659.82 g/mol
• Exact Mass: 659.36
• IUPAC Name: N'-hydroxy-N-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide
• SMILES: COC[C@@H]1CCCN1C[C@@H]1C[C@H](c2ccc(CO)cc2)O[C@H](c2cccc(-c3cccc(CNC(=O)CCCCCC(=O)NO)c3)c2)O1
• InChI: InChI=1S/C38H49N3O7/c1-46-26-33-12-7-19-41(33)24-34-22-35(29-17-15-27(25-42)16-18-29)48-38(47-34)32-11-6-10-31(21-32)30-9-5-8-28(20-30)23-39-36(43)13-3-2-4-14-37(44)40-45/h5-6,8-11,15-18,20-21,33-35,38,42,45H,2-4,7,12-14,19,22-26H2,1H3,(H,39,43)(H,40,44)/t33-,34-,35+,38+/m0/s1
• InChIKey: DGVTYTDZHRMXPZ-FXWMNFRNSA-N
• XLogP: 5.57
• TPSA: 129.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.82
LogP ≤ 5	5.57
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'-hydroxy-N-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide?

The IUPAC name of N'-hydroxy-N-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide (CID 6676857) is N'-hydroxy-N-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide.

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

The canonical SMILES for N'-hydroxy-N-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide is COC[C@@H]1CCCN1C[C@@H]1C[C@H](c2ccc(CO)cc2)O[C@H](c2cccc(-c3cccc(CNC(=O)CCCCCC(=O)NO)c3)c2)O1.

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

The InChIKey is DGVTYTDZHRMXPZ-FXWMNFRNSA-N. The full InChI is InChI=1S/C38H49N3O7/c1-46-26-33-12-7-19-41(33)24-34-22-35(29-17-15-27(25-42)16-18-29)48-38(47-34)32-11-6-10-31(21-32)30-9-5-8-28(20-30)23-39-36(43)13-3-2-4-14-37(44)40-45/h5-6,8-11,15-18,20-21,33-35,38,42,45H,2-4,7,12-14,19,22-26H2,1H3,(H,39,43)(H,40,44)/t33-,34-,35+,38+/m0/s1.

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

N'-hydroxy-N-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide has a molecular weight of 659.82 g/mol, XLogP of 5.57, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-hydroxy-N-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide is sourced from PubChem (CID 6676857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).