N'-(2-aminophenyl)-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide

C45H49N3O6S — CID 3996282

About N'-(2-aminophenyl)-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide

N'-(2-aminophenyl)-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide (PubChem CID 3996282) has the molecular formula C45H49N3O6S and a molecular weight of 759.97 g/mol. Its IUPAC name is N'-(2-aminophenyl)-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide.

Molecular Properties

• Compound Name: N'-(2-aminophenyl)-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide
• PubChem CID: 3996282
• Molecular Formula: C45H49N3O6S
• Molecular Weight: 759.97 g/mol
• Exact Mass: 759.33
• IUPAC Name: N'-(2-aminophenyl)-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide
• SMILES: COc1ccccc1SCC1CC(c2ccc(CO)cc2)OC(c2ccc(-c3cccc(CNC(=O)CCCCCC(=O)Nc4ccccc4N)c3)cc2)O1
• InChI: InChI=1S/C45H49N3O6S/c1-52-40-14-7-8-15-42(40)55-30-37-27-41(34-20-18-31(29-49)19-21-34)54-45(53-37)35-24-22-33(23-25-35)36-11-9-10-32(26-36)28-47-43(50)16-3-2-4-17-44(51)48-39-13-6-5-12-38(39)46/h5-15,18-26,37,41,45,49H,2-4,16-17,27-30,46H2,1H3,(H,47,50)(H,48,51)
• InChIKey: MYCMHIUGCBCIND-UHFFFAOYSA-N
• XLogP: 8.98
• TPSA: 132.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.97
LogP ≤ 5	8.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N'-(2-aminophenyl)-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide (CID 3996282) is N'-(2-aminophenyl)-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide.

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

The canonical SMILES for N'-(2-aminophenyl)-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide is COc1ccccc1SCC1CC(c2ccc(CO)cc2)OC(c2ccc(-c3cccc(CNC(=O)CCCCCC(=O)Nc4ccccc4N)c3)cc2)O1.

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

The InChIKey is MYCMHIUGCBCIND-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H49N3O6S/c1-52-40-14-7-8-15-42(40)55-30-37-27-41(34-20-18-31(29-49)19-21-34)54-45(53-37)35-24-22-33(23-25-35)36-11-9-10-32(26-36)28-47-43(50)16-3-2-4-17-44(51)48-39-13-6-5-12-38(39)46/h5-15,18-26,37,41,45,49H,2-4,16-17,27-30,46H2,1H3,(H,47,50)(H,48,51).

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

N'-(2-aminophenyl)-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide has a molecular weight of 759.97 g/mol, XLogP of 8.98, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(2-aminophenyl)-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide is sourced from PubChem (CID 3996282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).