N'-hydroxy-N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]heptanediamide

C35H49N3O6 — CID 6674061

About N'-hydroxy-N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]heptanediamide

N'-hydroxy-N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]heptanediamide (PubChem CID 6674061) has the molecular formula C35H49N3O6 and a molecular weight of 607.79 g/mol. Its IUPAC name is N'-hydroxy-N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]heptanediamide.

Molecular Properties

• Compound Name: N'-hydroxy-N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]heptanediamide
• PubChem CID: 6674061
• Molecular Formula: C35H49N3O6
• Molecular Weight: 607.79 g/mol
• Exact Mass: 607.36
• IUPAC Name: N'-hydroxy-N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]heptanediamide
• SMILES: CC1(C)CC2CC(C)(CN2C[C@H]2C[C@@H](c3ccc(CO)cc3)O[C@@H](c3cccc(NC(=O)CCCCCC(=O)NO)c3)O2)C1
• InChI: InChI=1S/C35H49N3O6/c1-34(2)18-28-19-35(3,22-34)23-38(28)20-29-17-30(25-14-12-24(21-39)13-15-25)44-33(43-29)26-8-7-9-27(16-26)36-31(40)10-5-4-6-11-32(41)37-42/h7-9,12-16,28-30,33,39,42H,4-6,10-11,17-23H2,1-3H3,(H,36,40)(H,37,41)/t28?,29-,30+,33+,35?/m1/s1
• InChIKey: KEJVEPQXDRNVAS-LEXPADGJSA-N
• XLogP: 6.02
• TPSA: 120.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.79
LogP ≤ 5	6.02
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-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]heptanediamide?

The IUPAC name of N'-hydroxy-N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]heptanediamide (CID 6674061) is N'-hydroxy-N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]heptanediamide.

What is the SMILES notation for N'-hydroxy-N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]heptanediamide?

The canonical SMILES for N'-hydroxy-N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]heptanediamide is CC1(C)CC2CC(C)(CN2C[C@H]2C[C@@H](c3ccc(CO)cc3)O[C@@H](c3cccc(NC(=O)CCCCCC(=O)NO)c3)O2)C1.

What is the InChIKey of N'-hydroxy-N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]heptanediamide?

The InChIKey is KEJVEPQXDRNVAS-LEXPADGJSA-N. The full InChI is InChI=1S/C35H49N3O6/c1-34(2)18-28-19-35(3,22-34)23-38(28)20-29-17-30(25-14-12-24(21-39)13-15-25)44-33(43-29)26-8-7-9-27(16-26)36-31(40)10-5-4-6-11-32(41)37-42/h7-9,12-16,28-30,33,39,42H,4-6,10-11,17-23H2,1-3H3,(H,36,40)(H,37,41)/t28?,29-,30+,33+,35?/m1/s1.

What are the key properties of N'-hydroxy-N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]heptanediamide?

N'-hydroxy-N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]heptanediamide has a molecular weight of 607.79 g/mol, XLogP of 6.02, 12 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-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]heptanediamide is sourced from PubChem (CID 6674061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).