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

C44H46N4O6S — CID 6678352

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

N-[[2-[4-[(2S,4S,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-(2-aminophenyl)pentanediamide (PubChem CID 6678352) has the molecular formula C44H46N4O6S and a molecular weight of 758.94 g/mol. Its IUPAC name is N-[[2-[4-[(2S,4S,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-(2-aminophenyl)pentanediamide.

Molecular Properties

• Compound Name: N-[[2-[4-[(2S,4S,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-(2-aminophenyl)pentanediamide
• PubChem CID: 6678352
• Molecular Formula: C44H46N4O6S
• Molecular Weight: 758.94 g/mol
• Exact Mass: 758.31
• IUPAC Name: N-[[2-[4-[(2S,4S,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-(2-aminophenyl)pentanediamide
• SMILES: CC(=O)Nc1ccc(SC[C@@H]2C[C@H](c3ccc(CO)cc3)O[C@H](c3ccc(-c4ccccc4CNC(=O)CCCC(=O)Nc4ccccc4N)cc3)O2)cc1
• InChI: InChI=1S/C44H46N4O6S/c1-29(50)47-35-21-23-37(24-22-35)55-28-36-25-41(32-15-13-30(27-49)14-16-32)54-44(53-36)33-19-17-31(18-20-33)38-8-3-2-7-34(38)26-46-42(51)11-6-12-43(52)48-40-10-5-4-9-39(40)45/h2-5,7-10,13-24,36,41,44,49H,6,11-12,25-28,45H2,1H3,(H,46,51)(H,47,50)(H,48,52)/t36-,41+,44+/m0/s1
• InChIKey: JBXZLDLSTWGVQV-MFUISKDRSA-N
• XLogP: 8.15
• TPSA: 152.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.94
LogP ≤ 5	8.15
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[[2-[4-[(2S,4S,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-(2-aminophenyl)pentanediamide (CID 6678352) is N-[[2-[4-[(2S,4S,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-(2-aminophenyl)pentanediamide.

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

The canonical SMILES for N-[[2-[4-[(2S,4S,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-(2-aminophenyl)pentanediamide is CC(=O)Nc1ccc(SC[C@@H]2C[C@H](c3ccc(CO)cc3)O[C@H](c3ccc(-c4ccccc4CNC(=O)CCCC(=O)Nc4ccccc4N)cc3)O2)cc1.

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

The InChIKey is JBXZLDLSTWGVQV-MFUISKDRSA-N. The full InChI is InChI=1S/C44H46N4O6S/c1-29(50)47-35-21-23-37(24-22-35)55-28-36-25-41(32-15-13-30(27-49)14-16-32)54-44(53-36)33-19-17-31(18-20-33)38-8-3-2-7-34(38)26-46-42(51)11-6-12-43(52)48-40-10-5-4-9-39(40)45/h2-5,7-10,13-24,36,41,44,49H,6,11-12,25-28,45H2,1H3,(H,46,51)(H,47,50)(H,48,52)/t36-,41+,44+/m0/s1.

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

N-[[2-[4-[(2S,4S,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-(2-aminophenyl)pentanediamide has a molecular weight of 758.94 g/mol, XLogP of 8.15, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[4-[(2S,4S,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-(2-aminophenyl)pentanediamide is sourced from PubChem (CID 6678352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).