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

C28H38N2O7S — CID 6675957

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

N'-hydroxy-N-[[4-[(2S,4S,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]heptanediamide (PubChem CID 6675957) has the molecular formula C28H38N2O7S and a molecular weight of 546.69 g/mol. Its IUPAC name is N'-hydroxy-N-[[4-[(2S,4S,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]heptanediamide.

Molecular Properties

• Compound Name: N'-hydroxy-N-[[4-[(2S,4S,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]heptanediamide
• PubChem CID: 6675957
• Molecular Formula: C28H38N2O7S
• Molecular Weight: 546.69 g/mol
• Exact Mass: 546.24
• IUPAC Name: N'-hydroxy-N-[[4-[(2S,4S,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]heptanediamide
• SMILES: O=C(CCCCCC(=O)NCc1ccc([C@@H]2O[C@H](CSCCO)C[C@H](c3ccc(CO)cc3)O2)cc1)NO
• InChI: InChI=1S/C28H38N2O7S/c31-14-15-38-19-24-16-25(22-10-8-21(18-32)9-11-22)37-28(36-24)23-12-6-20(7-13-23)17-29-26(33)4-2-1-3-5-27(34)30-35/h6-13,24-25,28,31-32,35H,1-5,14-19H2,(H,29,33)(H,30,34)/t24-,25+,28+/m0/s1
• InChIKey: TWXNHFZNNBZXIQ-BXTSTYNKSA-N
• XLogP: 3.52
• TPSA: 137.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.69
LogP ≤ 5	3.52
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-[[4-[(2S,4S,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]heptanediamide?

The IUPAC name of N'-hydroxy-N-[[4-[(2S,4S,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]heptanediamide (CID 6675957) is N'-hydroxy-N-[[4-[(2S,4S,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]heptanediamide.

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

The canonical SMILES for N'-hydroxy-N-[[4-[(2S,4S,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]heptanediamide is O=C(CCCCCC(=O)NCc1ccc([C@@H]2O[C@H](CSCCO)C[C@H](c3ccc(CO)cc3)O2)cc1)NO.

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

The InChIKey is TWXNHFZNNBZXIQ-BXTSTYNKSA-N. The full InChI is InChI=1S/C28H38N2O7S/c31-14-15-38-19-24-16-25(22-10-8-21(18-32)9-11-22)37-28(36-24)23-12-6-20(7-13-23)17-29-26(33)4-2-1-3-5-27(34)30-35/h6-13,24-25,28,31-32,35H,1-5,14-19H2,(H,29,33)(H,30,34)/t24-,25+,28+/m0/s1.

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

N'-hydroxy-N-[[4-[(2S,4S,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]heptanediamide has a molecular weight of 546.69 g/mol, XLogP of 3.52, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-hydroxy-N-[[4-[(2S,4S,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]heptanediamide is sourced from PubChem (CID 6675957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).