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

C34H43N3O6S — CID 6672358

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

N'-(2-aminophenyl)-N-[[4-[(2R,4R,6S)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]heptanediamide (PubChem CID 6672358) has the molecular formula C34H43N3O6S and a molecular weight of 621.80 g/mol. Its IUPAC name is N'-(2-aminophenyl)-N-[[4-[(2R,4R,6S)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]heptanediamide.

Molecular Properties

• Compound Name: N'-(2-aminophenyl)-N-[[4-[(2R,4R,6S)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]heptanediamide
• PubChem CID: 6672358
• Molecular Formula: C34H43N3O6S
• Molecular Weight: 621.80 g/mol
• Exact Mass: 621.29
• IUPAC Name: N'-(2-aminophenyl)-N-[[4-[(2R,4R,6S)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]heptanediamide
• SMILES: Nc1ccccc1NC(=O)CCCCCC(=O)NCc1ccc([C@H]2O[C@@H](CSCCO)C[C@@H](c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C34H43N3O6S/c35-29-6-4-5-7-30(29)37-33(41)9-3-1-2-8-32(40)36-21-24-10-16-27(17-11-24)34-42-28(23-44-19-18-38)20-31(43-34)26-14-12-25(22-39)13-15-26/h4-7,10-17,28,31,34,38-39H,1-3,8-9,18-23,35H2,(H,36,40)(H,37,41)/t28-,31+,34+/m1/s1
• InChIKey: QFLHZQODPCFRNC-HFFCRWFYSA-N
• XLogP: 5.24
• TPSA: 143.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.80
LogP ≤ 5	5.24
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-[[4-[(2R,4R,6S)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]heptanediamide?

The IUPAC name of N'-(2-aminophenyl)-N-[[4-[(2R,4R,6S)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]heptanediamide (CID 6672358) is N'-(2-aminophenyl)-N-[[4-[(2R,4R,6S)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]heptanediamide.

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

The canonical SMILES for N'-(2-aminophenyl)-N-[[4-[(2R,4R,6S)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]heptanediamide is Nc1ccccc1NC(=O)CCCCCC(=O)NCc1ccc([C@H]2O[C@@H](CSCCO)C[C@@H](c3ccc(CO)cc3)O2)cc1.

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

The InChIKey is QFLHZQODPCFRNC-HFFCRWFYSA-N. The full InChI is InChI=1S/C34H43N3O6S/c35-29-6-4-5-7-30(29)37-33(41)9-3-1-2-8-32(40)36-21-24-10-16-27(17-11-24)34-42-28(23-44-19-18-38)20-31(43-34)26-14-12-25(22-39)13-15-26/h4-7,10-17,28,31,34,38-39H,1-3,8-9,18-23,35H2,(H,36,40)(H,37,41)/t28-,31+,34+/m1/s1.

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

N'-(2-aminophenyl)-N-[[4-[(2R,4R,6S)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]heptanediamide has a molecular weight of 621.80 g/mol, XLogP of 5.24, 16 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(2-aminophenyl)-N-[[4-[(2R,4R,6S)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]heptanediamide is sourced from PubChem (CID 6672358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).