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

C46H45N3O7S — CID 3623460

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

N-[[3-[3-[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyhexanediamide (PubChem CID 3623460) has the molecular formula C46H45N3O7S and a molecular weight of 783.95 g/mol. Its IUPAC name is N-[[3-[3-[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyhexanediamide.

Molecular Properties

• Compound Name: N-[[3-[3-[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyhexanediamide
• PubChem CID: 3623460
• Molecular Formula: C46H45N3O7S
• Molecular Weight: 783.95 g/mol
• Exact Mass: 783.30
• IUPAC Name: N-[[3-[3-[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyhexanediamide
• SMILES: O=C(CCCCC(=O)NCc1cccc(-c2cccc(C3OC(CSc4nc(-c5ccccc5)c(-c5ccccc5)o4)CC(c4ccc(CO)cc4)O3)c2)c1)NO
• InChI: InChI=1S/C46H45N3O7S/c50-29-31-21-23-33(24-22-31)40-27-39(30-57-46-48-43(34-12-3-1-4-13-34)44(56-46)35-14-5-2-6-15-35)54-45(55-40)38-18-10-17-37(26-38)36-16-9-11-32(25-36)28-47-41(51)19-7-8-20-42(52)49-53/h1-6,9-18,21-26,39-40,45,50,53H,7-8,19-20,27-30H2,(H,47,51)(H,49,52)
• InChIKey: NRVDMUMTSNUCIM-UHFFFAOYSA-N
• XLogP: 9.19
• TPSA: 143.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.95
LogP ≤ 5	9.19
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-[[3-[3-[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyhexanediamide?

The IUPAC name of N-[[3-[3-[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyhexanediamide (CID 3623460) is N-[[3-[3-[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyhexanediamide.

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

The canonical SMILES for N-[[3-[3-[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyhexanediamide is O=C(CCCCC(=O)NCc1cccc(-c2cccc(C3OC(CSc4nc(-c5ccccc5)c(-c5ccccc5)o4)CC(c4ccc(CO)cc4)O3)c2)c1)NO.

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

The InChIKey is NRVDMUMTSNUCIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H45N3O7S/c50-29-31-21-23-33(24-22-31)40-27-39(30-57-46-48-43(34-12-3-1-4-13-34)44(56-46)35-14-5-2-6-15-35)54-45(55-40)38-18-10-17-37(26-38)36-16-9-11-32(25-36)28-47-41(51)19-7-8-20-42(52)49-53/h1-6,9-18,21-26,39-40,45,50,53H,7-8,19-20,27-30H2,(H,47,51)(H,49,52).

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

N-[[3-[3-[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyhexanediamide has a molecular weight of 783.95 g/mol, XLogP of 9.19, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[3-[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyhexanediamide is sourced from PubChem (CID 3623460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).