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

C40H44N6O6S — CID 6678588

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

N'-hydroxy-N-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide (PubChem CID 6678588) has the molecular formula C40H44N6O6S and a molecular weight of 736.89 g/mol. Its IUPAC name is N'-hydroxy-N-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide.

Molecular Properties

• Compound Name: N'-hydroxy-N-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide
• PubChem CID: 6678588
• Molecular Formula: C40H44N6O6S
• Molecular Weight: 736.89 g/mol
• Exact Mass: 736.30
• IUPAC Name: N'-hydroxy-N-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide
• SMILES: O=C(CCCCCCC(=O)NCc1cccc(-c2cccc([C@@H]3O[C@H](CSc4nnnn4-c4ccccc4)C[C@H](c4ccc(CO)cc4)O3)c2)c1)NO
• InChI: InChI=1S/C40H44N6O6S/c47-26-28-18-20-30(21-19-28)36-24-35(27-53-40-42-44-45-46(40)34-14-4-3-5-15-34)51-39(52-36)33-13-9-12-32(23-33)31-11-8-10-29(22-31)25-41-37(48)16-6-1-2-7-17-38(49)43-50/h3-5,8-15,18-23,35-36,39,47,50H,1-2,6-7,16-17,24-27H2,(H,41,48)(H,43,49)/t35-,36+,39+/m0/s1
• InChIKey: PXVUJSOURBCVIP-RETAKORUSA-N
• XLogP: 6.62
• TPSA: 160.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	736.89
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide?

The IUPAC name of N'-hydroxy-N-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide (CID 6678588) is N'-hydroxy-N-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide.

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

The canonical SMILES for N'-hydroxy-N-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide is O=C(CCCCCCC(=O)NCc1cccc(-c2cccc([C@@H]3O[C@H](CSc4nnnn4-c4ccccc4)C[C@H](c4ccc(CO)cc4)O3)c2)c1)NO.

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

The InChIKey is PXVUJSOURBCVIP-RETAKORUSA-N. The full InChI is InChI=1S/C40H44N6O6S/c47-26-28-18-20-30(21-19-28)36-24-35(27-53-40-42-44-45-46(40)34-14-4-3-5-15-34)51-39(52-36)33-13-9-12-32(23-33)31-11-8-10-29(22-31)25-41-37(48)16-6-1-2-7-17-38(49)43-50/h3-5,8-15,18-23,35-36,39,47,50H,1-2,6-7,16-17,24-27H2,(H,41,48)(H,43,49)/t35-,36+,39+/m0/s1.

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

N'-hydroxy-N-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide has a molecular weight of 736.89 g/mol, XLogP of 6.62, 17 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N'-hydroxy-N-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide is sourced from PubChem (CID 6678588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).