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

C40H47N3O6S — CID 6672394

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

N'-(2-aminophenyl)-N-[[3-[3-[(2R,4R,6S)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide (PubChem CID 6672394) has the molecular formula C40H47N3O6S and a molecular weight of 697.90 g/mol. Its IUPAC name is N'-(2-aminophenyl)-N-[[3-[3-[(2R,4R,6S)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide.

Molecular Properties

• Compound Name: N'-(2-aminophenyl)-N-[[3-[3-[(2R,4R,6S)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide
• PubChem CID: 6672394
• Molecular Formula: C40H47N3O6S
• Molecular Weight: 697.90 g/mol
• Exact Mass: 697.32
• IUPAC Name: N'-(2-aminophenyl)-N-[[3-[3-[(2R,4R,6S)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide
• SMILES: Nc1ccccc1NC(=O)CCCCCC(=O)NCc1cccc(-c2cccc([C@H]3O[C@@H](CSCCO)C[C@@H](c4ccc(CO)cc4)O3)c2)c1
• InChI: InChI=1S/C40H47N3O6S/c41-35-12-4-5-13-36(35)43-39(47)15-3-1-2-14-38(46)42-25-29-8-6-9-31(22-29)32-10-7-11-33(23-32)40-48-34(27-50-21-20-44)24-37(49-40)30-18-16-28(26-45)17-19-30/h4-13,16-19,22-23,34,37,40,44-45H,1-3,14-15,20-21,24-27,41H2,(H,42,46)(H,43,47)/t34-,37+,40+/m1/s1
• InChIKey: BUTXNTUMPJIJGM-DWSIONMVSA-N
• XLogP: 6.90
• TPSA: 143.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.90
LogP ≤ 5	6.90
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': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N'-(2-aminophenyl)-N-[[3-[3-[(2R,4R,6S)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide (CID 6672394) is N'-(2-aminophenyl)-N-[[3-[3-[(2R,4R,6S)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide.

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

The canonical SMILES for N'-(2-aminophenyl)-N-[[3-[3-[(2R,4R,6S)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide is Nc1ccccc1NC(=O)CCCCCC(=O)NCc1cccc(-c2cccc([C@H]3O[C@@H](CSCCO)C[C@@H](c4ccc(CO)cc4)O3)c2)c1.

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

The InChIKey is BUTXNTUMPJIJGM-DWSIONMVSA-N. The full InChI is InChI=1S/C40H47N3O6S/c41-35-12-4-5-13-36(35)43-39(47)15-3-1-2-14-38(46)42-25-29-8-6-9-31(22-29)32-10-7-11-33(23-32)40-48-34(27-50-21-20-44)24-37(49-40)30-18-16-28(26-45)17-19-30/h4-13,16-19,22-23,34,37,40,44-45H,1-3,14-15,20-21,24-27,41H2,(H,42,46)(H,43,47)/t34-,37+,40+/m1/s1.

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

N'-(2-aminophenyl)-N-[[3-[3-[(2R,4R,6S)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide has a molecular weight of 697.90 g/mol, XLogP of 6.90, 17 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(2-aminophenyl)-N-[[3-[3-[(2R,4R,6S)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide is sourced from PubChem (CID 6672394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).