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]-N'-hydroxyheptanediamide

C40H41N3O7S — CID 6675801

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]-N'-hydroxyheptanediamide

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]-N'-hydroxyheptanediamide (PubChem CID 6675801) has the molecular formula C40H41N3O7S and a molecular weight of 707.85 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]-N'-hydroxyheptanediamide.

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]-N'-hydroxyheptanediamide
• PubChem CID: 6675801
• Molecular Formula: C40H41N3O7S
• Molecular Weight: 707.85 g/mol
• Exact Mass: 707.27
• 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]-N'-hydroxyheptanediamide
• SMILES: O=C(CCCCCC(=O)Nc1ccc([C@H]2O[C@@H](CSc3nc(-c4ccccc4)c(-c4ccccc4)o3)C[C@@H](c3ccc(CO)cc3)O2)cc1)NO
• InChI: InChI=1S/C40H41N3O7S/c44-25-27-16-18-28(19-17-27)34-24-33(26-51-40-42-37(29-10-4-1-5-11-29)38(50-40)30-12-6-2-7-13-30)48-39(49-34)31-20-22-32(23-21-31)41-35(45)14-8-3-9-15-36(46)43-47/h1-2,4-7,10-13,16-23,33-34,39,44,47H,3,8-9,14-15,24-26H2,(H,41,45)(H,43,46)/t33-,34+,39+/m1/s1
• InChIKey: ICJDCYGMPVKPML-GZYXPWJKSA-N
• XLogP: 8.23
• TPSA: 143.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.85
LogP ≤ 5	8.23
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]-N'-hydroxyheptanediamide?

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]-N'-hydroxyheptanediamide (CID 6675801) 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]-N'-hydroxyheptanediamide.

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]-N'-hydroxyheptanediamide?

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]-N'-hydroxyheptanediamide is O=C(CCCCCC(=O)Nc1ccc([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]-N'-hydroxyheptanediamide?

The InChIKey is ICJDCYGMPVKPML-GZYXPWJKSA-N. The full InChI is InChI=1S/C40H41N3O7S/c44-25-27-16-18-28(19-17-27)34-24-33(26-51-40-42-37(29-10-4-1-5-11-29)38(50-40)30-12-6-2-7-13-30)48-39(49-34)31-20-22-32(23-21-31)41-35(45)14-8-3-9-15-36(46)43-47/h1-2,4-7,10-13,16-23,33-34,39,44,47H,3,8-9,14-15,24-26H2,(H,41,45)(H,43,46)/t33-,34+,39+/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]-N'-hydroxyheptanediamide?

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]-N'-hydroxyheptanediamide has a molecular weight of 707.85 g/mol, XLogP of 8.23, 15 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]-N'-hydroxyheptanediamide is sourced from PubChem (CID 6675801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).