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

C27H36N2O7S — CID 6675945

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

N'-hydroxy-N-[4-[(2S,4S,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]heptanediamide (PubChem CID 6675945) has the molecular formula C27H36N2O7S and a molecular weight of 532.66 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]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]heptanediamide
• PubChem CID: 6675945
• Molecular Formula: C27H36N2O7S
• Molecular Weight: 532.66 g/mol
• Exact Mass: 532.22
• IUPAC Name: N'-hydroxy-N-[4-[(2S,4S,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]heptanediamide
• SMILES: O=C(CCCCCC(=O)Nc1ccc([C@@H]2O[C@H](CSCCO)C[C@H](c3ccc(CO)cc3)O2)cc1)NO
• InChI: InChI=1S/C27H36N2O7S/c30-14-15-37-18-23-16-24(20-8-6-19(17-31)7-9-20)36-27(35-23)21-10-12-22(13-11-21)28-25(32)4-2-1-3-5-26(33)29-34/h6-13,23-24,27,30-31,34H,1-5,14-18H2,(H,28,32)(H,29,33)/t23-,24+,27+/m0/s1
• InChIKey: AOSOVBRPJIXBTB-CLCZQPDDSA-N
• XLogP: 3.84
• TPSA: 137.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.66
LogP ≤ 5	3.84
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]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]heptanediamide (CID 6675945) is N'-hydroxy-N-[4-[(2S,4S,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]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]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]heptanediamide is O=C(CCCCCC(=O)Nc1ccc([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]heptanediamide?

The InChIKey is AOSOVBRPJIXBTB-CLCZQPDDSA-N. The full InChI is InChI=1S/C27H36N2O7S/c30-14-15-37-18-23-16-24(20-8-6-19(17-31)7-9-20)36-27(35-23)21-10-12-22(13-11-21)28-25(32)4-2-1-3-5-26(33)29-34/h6-13,23-24,27,30-31,34H,1-5,14-18H2,(H,28,32)(H,29,33)/t23-,24+,27+/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]heptanediamide?

N'-hydroxy-N-[4-[(2S,4S,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]heptanediamide has a molecular weight of 532.66 g/mol, XLogP of 3.84, 14 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]heptanediamide is sourced from PubChem (CID 6675945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).