N'-hydroxy-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]pentanediamide

C25H30N6O6S — CID 6676875

About N'-hydroxy-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]pentanediamide

N'-hydroxy-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]pentanediamide (PubChem CID 6676875) has the molecular formula C25H30N6O6S and a molecular weight of 542.62 g/mol. Its IUPAC name is N'-hydroxy-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]pentanediamide.

Molecular Properties

• Compound Name: N'-hydroxy-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]pentanediamide
• PubChem CID: 6676875
• Molecular Formula: C25H30N6O6S
• Molecular Weight: 542.62 g/mol
• Exact Mass: 542.19
• IUPAC Name: N'-hydroxy-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]pentanediamide
• SMILES: Cn1nnnc1SC[C@@H]1C[C@H](c2ccc(CO)cc2)O[C@H](c2ccc(NC(=O)CCCC(=O)NO)cc2)O1
• InChI: InChI=1S/C25H30N6O6S/c1-31-25(27-29-30-31)38-15-20-13-21(17-7-5-16(14-32)6-8-17)37-24(36-20)18-9-11-19(12-10-18)26-22(33)3-2-4-23(34)28-35/h5-12,20-21,24,32,35H,2-4,13-15H2,1H3,(H,26,33)(H,28,34)/t20-,21+,24+/m0/s1
• InChIKey: ZHSLGIYDPNCZKE-YZUZCNPQSA-N
• XLogP: 2.65
• TPSA: 160.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.62
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]pentanediamide?

The IUPAC name of N'-hydroxy-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]pentanediamide (CID 6676875) is N'-hydroxy-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]pentanediamide.

What is the SMILES notation for N'-hydroxy-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]pentanediamide?

The canonical SMILES for N'-hydroxy-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]pentanediamide is Cn1nnnc1SC[C@@H]1C[C@H](c2ccc(CO)cc2)O[C@H](c2ccc(NC(=O)CCCC(=O)NO)cc2)O1.

What is the InChIKey of N'-hydroxy-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]pentanediamide?

The InChIKey is ZHSLGIYDPNCZKE-YZUZCNPQSA-N. The full InChI is InChI=1S/C25H30N6O6S/c1-31-25(27-29-30-31)38-15-20-13-21(17-7-5-16(14-32)6-8-17)37-24(36-20)18-9-11-19(12-10-18)26-22(33)3-2-4-23(34)28-35/h5-12,20-21,24,32,35H,2-4,13-15H2,1H3,(H,26,33)(H,28,34)/t20-,21+,24+/m0/s1.

What are the key properties of N'-hydroxy-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]pentanediamide?

N'-hydroxy-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]pentanediamide has a molecular weight of 542.62 g/mol, XLogP of 2.65, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N'-hydroxy-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]pentanediamide is sourced from PubChem (CID 6676875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).