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

C33H41N3O6S — CID 6672334

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

N'-(2-aminophenyl)-N-[3-[(2R,4R,6S)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]heptanediamide (PubChem CID 6672334) has the molecular formula C33H41N3O6S and a molecular weight of 607.77 g/mol. Its IUPAC name is N'-(2-aminophenyl)-N-[3-[(2R,4R,6S)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]heptanediamide.

Molecular Properties

• Compound Name: N'-(2-aminophenyl)-N-[3-[(2R,4R,6S)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]heptanediamide
• PubChem CID: 6672334
• Molecular Formula: C33H41N3O6S
• Molecular Weight: 607.77 g/mol
• Exact Mass: 607.27
• IUPAC Name: N'-(2-aminophenyl)-N-[3-[(2R,4R,6S)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]heptanediamide
• SMILES: Nc1ccccc1NC(=O)CCCCCC(=O)Nc1cccc([C@H]2O[C@@H](CSCCO)C[C@@H](c3ccc(CO)cc3)O2)c1
• InChI: InChI=1S/C33H41N3O6S/c34-28-9-4-5-10-29(28)36-32(40)12-3-1-2-11-31(39)35-26-8-6-7-25(19-26)33-41-27(22-43-18-17-37)20-30(42-33)24-15-13-23(21-38)14-16-24/h4-10,13-16,19,27,30,33,37-38H,1-3,11-12,17-18,20-22,34H2,(H,35,39)(H,36,40)/t27-,30+,33+/m1/s1
• InChIKey: BBZIHOZFFNATLX-DPJKJRSDSA-N
• XLogP: 5.56
• TPSA: 143.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.77
LogP ≤ 5	5.56
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-[(2R,4R,6S)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]heptanediamide?

The IUPAC name of N'-(2-aminophenyl)-N-[3-[(2R,4R,6S)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]heptanediamide (CID 6672334) is N'-(2-aminophenyl)-N-[3-[(2R,4R,6S)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]heptanediamide.

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

The canonical SMILES for N'-(2-aminophenyl)-N-[3-[(2R,4R,6S)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]heptanediamide is Nc1ccccc1NC(=O)CCCCCC(=O)Nc1cccc([C@H]2O[C@@H](CSCCO)C[C@@H](c3ccc(CO)cc3)O2)c1.

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

The InChIKey is BBZIHOZFFNATLX-DPJKJRSDSA-N. The full InChI is InChI=1S/C33H41N3O6S/c34-28-9-4-5-10-29(28)36-32(40)12-3-1-2-11-31(39)35-26-8-6-7-25(19-26)33-41-27(22-43-18-17-37)20-30(42-33)24-15-13-23(21-38)14-16-24/h4-10,13-16,19,27,30,33,37-38H,1-3,11-12,17-18,20-22,34H2,(H,35,39)(H,36,40)/t27-,30+,33+/m1/s1.

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

N'-(2-aminophenyl)-N-[3-[(2R,4R,6S)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]heptanediamide has a molecular weight of 607.77 g/mol, XLogP of 5.56, 15 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-[(2R,4R,6S)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]heptanediamide is sourced from PubChem (CID 6672334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).