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

C31H36N2O6S — CID 6672777

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

N'-hydroxy-N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]heptanediamide (PubChem CID 6672777) has the molecular formula C31H36N2O6S and a molecular weight of 564.70 g/mol. Its IUPAC name is N'-hydroxy-N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]heptanediamide.

Molecular Properties

• Compound Name: N'-hydroxy-N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]heptanediamide
• PubChem CID: 6672777
• Molecular Formula: C31H36N2O6S
• Molecular Weight: 564.70 g/mol
• Exact Mass: 564.23
• IUPAC Name: N'-hydroxy-N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]heptanediamide
• SMILES: O=C(CCCCCC(=O)Nc1ccc([C@H]2O[C@@H](CSc3ccccc3)C[C@@H](c3ccc(CO)cc3)O2)cc1)NO
• InChI: InChI=1S/C31H36N2O6S/c34-20-22-11-13-23(14-12-22)28-19-26(21-40-27-7-3-1-4-8-27)38-31(39-28)24-15-17-25(18-16-24)32-29(35)9-5-2-6-10-30(36)33-37/h1,3-4,7-8,11-18,26,28,31,34,37H,2,5-6,9-10,19-21H2,(H,32,35)(H,33,36)/t26-,28+,31+/m1/s1
• InChIKey: DJQHSORONCKLIH-RDLJJFNOSA-N
• XLogP: 5.91
• TPSA: 117.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.70
LogP ≤ 5	5.91
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-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]heptanediamide?

The IUPAC name of N'-hydroxy-N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]heptanediamide (CID 6672777) is N'-hydroxy-N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]heptanediamide.

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

The canonical SMILES for N'-hydroxy-N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]heptanediamide is O=C(CCCCCC(=O)Nc1ccc([C@H]2O[C@@H](CSc3ccccc3)C[C@@H](c3ccc(CO)cc3)O2)cc1)NO.

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

The InChIKey is DJQHSORONCKLIH-RDLJJFNOSA-N. The full InChI is InChI=1S/C31H36N2O6S/c34-20-22-11-13-23(14-12-22)28-19-26(21-40-27-7-3-1-4-8-27)38-31(39-28)24-15-17-25(18-16-24)32-29(35)9-5-2-6-10-30(36)33-37/h1,3-4,7-8,11-18,26,28,31,34,37H,2,5-6,9-10,19-21H2,(H,32,35)(H,33,36)/t26-,28+,31+/m1/s1.

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

N'-hydroxy-N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]heptanediamide has a molecular weight of 564.70 g/mol, XLogP of 5.91, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-hydroxy-N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]heptanediamide is sourced from PubChem (CID 6672777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).