N-[[2-[4-[(2R,4R,6S)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyheptanediamide

C40H45N3O7S — CID 6674757

About N-[[2-[4-[(2R,4R,6S)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyheptanediamide

N-[[2-[4-[(2R,4R,6S)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyheptanediamide (PubChem CID 6674757) has the molecular formula C40H45N3O7S and a molecular weight of 711.88 g/mol. Its IUPAC name is N-[[2-[4-[(2R,4R,6S)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyheptanediamide.

Molecular Properties

• Compound Name: N-[[2-[4-[(2R,4R,6S)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyheptanediamide
• PubChem CID: 6674757
• Molecular Formula: C40H45N3O7S
• Molecular Weight: 711.88 g/mol
• Exact Mass: 711.30
• IUPAC Name: N-[[2-[4-[(2R,4R,6S)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyheptanediamide
• SMILES: CC(=O)Nc1ccc(SC[C@H]2C[C@@H](c3ccc(CO)cc3)O[C@@H](c3ccc(-c4ccccc4CNC(=O)CCCCCC(=O)NO)cc3)O2)cc1
• InChI: InChI=1S/C40H45N3O7S/c1-27(45)42-33-19-21-35(22-20-33)51-26-34-23-37(30-13-11-28(25-44)12-14-30)50-40(49-34)31-17-15-29(16-18-31)36-8-6-5-7-32(36)24-41-38(46)9-3-2-4-10-39(47)43-48/h5-8,11-22,34,37,40,44,48H,2-4,9-10,23-26H2,1H3,(H,41,46)(H,42,45)(H,43,47)/t34-,37+,40+/m1/s1
• InChIKey: KXTLYGMOVXCLJM-DWSIONMVSA-N
• XLogP: 7.21
• TPSA: 146.22 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.88
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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-[[2-[4-[(2R,4R,6S)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyheptanediamide?

The IUPAC name of N-[[2-[4-[(2R,4R,6S)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyheptanediamide (CID 6674757) is N-[[2-[4-[(2R,4R,6S)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyheptanediamide.

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

The canonical SMILES for N-[[2-[4-[(2R,4R,6S)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyheptanediamide is CC(=O)Nc1ccc(SC[C@H]2C[C@@H](c3ccc(CO)cc3)O[C@@H](c3ccc(-c4ccccc4CNC(=O)CCCCCC(=O)NO)cc3)O2)cc1.

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

The InChIKey is KXTLYGMOVXCLJM-DWSIONMVSA-N. The full InChI is InChI=1S/C40H45N3O7S/c1-27(45)42-33-19-21-35(22-20-33)51-26-34-23-37(30-13-11-28(25-44)12-14-30)50-40(49-34)31-17-15-29(16-18-31)36-8-6-5-7-32(36)24-41-38(46)9-3-2-4-10-39(47)43-48/h5-8,11-22,34,37,40,44,48H,2-4,9-10,23-26H2,1H3,(H,41,46)(H,42,45)(H,43,47)/t34-,37+,40+/m1/s1.

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

N-[[2-[4-[(2R,4R,6S)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyheptanediamide has a molecular weight of 711.88 g/mol, XLogP of 7.21, 16 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[4-[(2R,4R,6S)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyheptanediamide is sourced from PubChem (CID 6674757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).