N-[[2-[4-[(2R,4R,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxypentanediamide

C37H37N3O6S2 — CID 6674679

About N-[[2-[4-[(2R,4R,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxypentanediamide

N-[[2-[4-[(2R,4R,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxypentanediamide (PubChem CID 6674679) has the molecular formula C37H37N3O6S2 and a molecular weight of 683.85 g/mol. Its IUPAC name is N-[[2-[4-[(2R,4R,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxypentanediamide.

Molecular Properties

• Compound Name: N-[[2-[4-[(2R,4R,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxypentanediamide
• PubChem CID: 6674679
• Molecular Formula: C37H37N3O6S2
• Molecular Weight: 683.85 g/mol
• Exact Mass: 683.21
• IUPAC Name: N-[[2-[4-[(2R,4R,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxypentanediamide
• SMILES: O=C(CCCC(=O)NCc1ccccc1-c1ccc([C@H]2O[C@@H](CSc3nc4ccccc4s3)C[C@@H](c3ccc(CO)cc3)O2)cc1)NO
• InChI: InChI=1S/C37H37N3O6S2/c41-22-24-12-14-26(15-13-24)32-20-29(23-47-37-39-31-8-3-4-9-33(31)48-37)45-36(46-32)27-18-16-25(17-19-27)30-7-2-1-6-28(30)21-38-34(42)10-5-11-35(43)40-44/h1-4,6-9,12-19,29,32,36,41,44H,5,10-11,20-23H2,(H,38,42)(H,40,43)/t29-,32+,36+/m1/s1
• InChIKey: USOVZHYTDJWADD-NHJGKXACSA-N
• XLogP: 7.09
• TPSA: 130.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.85
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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-[[2-[4-[(2R,4R,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxypentanediamide?

The IUPAC name of N-[[2-[4-[(2R,4R,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxypentanediamide (CID 6674679) is N-[[2-[4-[(2R,4R,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxypentanediamide.

What is the SMILES notation for N-[[2-[4-[(2R,4R,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxypentanediamide?

The canonical SMILES for N-[[2-[4-[(2R,4R,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxypentanediamide is O=C(CCCC(=O)NCc1ccccc1-c1ccc([C@H]2O[C@@H](CSc3nc4ccccc4s3)C[C@@H](c3ccc(CO)cc3)O2)cc1)NO.

What is the InChIKey of N-[[2-[4-[(2R,4R,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxypentanediamide?

The InChIKey is USOVZHYTDJWADD-NHJGKXACSA-N. The full InChI is InChI=1S/C37H37N3O6S2/c41-22-24-12-14-26(15-13-24)32-20-29(23-47-37-39-31-8-3-4-9-33(31)48-37)45-36(46-32)27-18-16-25(17-19-27)30-7-2-1-6-28(30)21-38-34(42)10-5-11-35(43)40-44/h1-4,6-9,12-19,29,32,36,41,44H,5,10-11,20-23H2,(H,38,42)(H,40,43)/t29-,32+,36+/m1/s1.

What are the key properties of N-[[2-[4-[(2R,4R,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxypentanediamide?

N-[[2-[4-[(2R,4R,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxypentanediamide has a molecular weight of 683.85 g/mol, XLogP of 7.09, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[4-[(2R,4R,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxypentanediamide is sourced from PubChem (CID 6674679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).