N-[[4-[(2R,4R,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-N'-hydroxyoctanediamide

C42H45N3O7S — CID 6675816

About N-[[4-[(2R,4R,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-N'-hydroxyoctanediamide

N-[[4-[(2R,4R,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-N'-hydroxyoctanediamide (PubChem CID 6675816) has the molecular formula C42H45N3O7S and a molecular weight of 735.90 g/mol. Its IUPAC name is N-[[4-[(2R,4R,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-N'-hydroxyoctanediamide.

Molecular Properties

• Compound Name: N-[[4-[(2R,4R,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-N'-hydroxyoctanediamide
• PubChem CID: 6675816
• Molecular Formula: C42H45N3O7S
• Molecular Weight: 735.90 g/mol
• Exact Mass: 735.30
• IUPAC Name: N-[[4-[(2R,4R,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-N'-hydroxyoctanediamide
• SMILES: O=C(CCCCCCC(=O)NCc1ccc([C@H]2O[C@@H](CSc3nc(-c4ccccc4)c(-c4ccccc4)o3)C[C@@H](c3ccc(CO)cc3)O2)cc1)NO
• InChI: InChI=1S/C42H45N3O7S/c46-27-30-19-21-31(22-20-30)36-25-35(28-53-42-44-39(32-11-5-3-6-12-32)40(52-42)33-13-7-4-8-14-33)50-41(51-36)34-23-17-29(18-24-34)26-43-37(47)15-9-1-2-10-16-38(48)45-49/h3-8,11-14,17-24,35-36,41,46,49H,1-2,9-10,15-16,25-28H2,(H,43,47)(H,45,48)/t35-,36+,41+/m1/s1
• InChIKey: XBQWUJUREXJWAV-YBCDPXEJSA-N
• XLogP: 8.30
• TPSA: 143.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.90
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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-[[4-[(2R,4R,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-N'-hydroxyoctanediamide?

The IUPAC name of N-[[4-[(2R,4R,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-N'-hydroxyoctanediamide (CID 6675816) is N-[[4-[(2R,4R,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-N'-hydroxyoctanediamide.

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

The canonical SMILES for N-[[4-[(2R,4R,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-N'-hydroxyoctanediamide is O=C(CCCCCCC(=O)NCc1ccc([C@H]2O[C@@H](CSc3nc(-c4ccccc4)c(-c4ccccc4)o3)C[C@@H](c3ccc(CO)cc3)O2)cc1)NO.

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

The InChIKey is XBQWUJUREXJWAV-YBCDPXEJSA-N. The full InChI is InChI=1S/C42H45N3O7S/c46-27-30-19-21-31(22-20-30)36-25-35(28-53-42-44-39(32-11-5-3-6-12-32)40(52-42)33-13-7-4-8-14-33)50-41(51-36)34-23-17-29(18-24-34)26-43-37(47)15-9-1-2-10-16-38(48)45-49/h3-8,11-14,17-24,35-36,41,46,49H,1-2,9-10,15-16,25-28H2,(H,43,47)(H,45,48)/t35-,36+,41+/m1/s1.

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

N-[[4-[(2R,4R,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-N'-hydroxyoctanediamide has a molecular weight of 735.90 g/mol, XLogP of 8.30, 17 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[(2R,4R,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-N'-hydroxyoctanediamide is sourced from PubChem (CID 6675816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).