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

C37H43N3O6 — CID 6674994

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

N'-hydroxy-N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]hexanediamide (PubChem CID 6674994) has the molecular formula C37H43N3O6 and a molecular weight of 625.77 g/mol. Its IUPAC name is N'-hydroxy-N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]hexanediamide.

Molecular Properties

• Compound Name: N'-hydroxy-N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]hexanediamide
• PubChem CID: 6674994
• Molecular Formula: C37H43N3O6
• Molecular Weight: 625.77 g/mol
• Exact Mass: 625.32
• IUPAC Name: N'-hydroxy-N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]hexanediamide
• SMILES: C[C@H](c1ccc2ccccc2c1)N(C)C[C@H]1C[C@@H](c2ccc(CO)cc2)O[C@@H](c2cccc(NC(=O)CCCCC(=O)NO)c2)O1
• InChI: InChI=1S/C37H43N3O6/c1-25(29-19-18-27-8-3-4-9-30(27)20-29)40(2)23-33-22-34(28-16-14-26(24-41)15-17-28)46-37(45-33)31-10-7-11-32(21-31)38-35(42)12-5-6-13-36(43)39-44/h3-4,7-11,14-21,25,33-34,37,41,44H,5-6,12-13,22-24H2,1-2H3,(H,38,42)(H,39,43)/t25-,33-,34+,37+/m1/s1
• InChIKey: MRPNMVLSQDCJII-ZPYQNIJUSA-N
• XLogP: 6.57
• TPSA: 120.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.77
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]hexanediamide?

The IUPAC name of N'-hydroxy-N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]hexanediamide (CID 6674994) is N'-hydroxy-N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]hexanediamide.

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

The canonical SMILES for N'-hydroxy-N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]hexanediamide is C[C@H](c1ccc2ccccc2c1)N(C)C[C@H]1C[C@@H](c2ccc(CO)cc2)O[C@@H](c2cccc(NC(=O)CCCCC(=O)NO)c2)O1.

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

The InChIKey is MRPNMVLSQDCJII-ZPYQNIJUSA-N. The full InChI is InChI=1S/C37H43N3O6/c1-25(29-19-18-27-8-3-4-9-30(27)20-29)40(2)23-33-22-34(28-16-14-26(24-41)15-17-28)46-37(45-33)31-10-7-11-32(21-31)38-35(42)12-5-6-13-36(43)39-44/h3-4,7-11,14-21,25,33-34,37,41,44H,5-6,12-13,22-24H2,1-2H3,(H,38,42)(H,39,43)/t25-,33-,34+,37+/m1/s1.

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

N'-hydroxy-N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]hexanediamide has a molecular weight of 625.77 g/mol, XLogP of 6.57, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-hydroxy-N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]hexanediamide is sourced from PubChem (CID 6674994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).