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

C38H43N3O6S — CID 6677530

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

N'-(2-aminophenyl)-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]heptanediamide (PubChem CID 6677530) has the molecular formula C38H43N3O6S and a molecular weight of 669.84 g/mol. Its IUPAC name is N'-(2-aminophenyl)-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]heptanediamide.

Molecular Properties

• Compound Name: N'-(2-aminophenyl)-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]heptanediamide
• PubChem CID: 6677530
• Molecular Formula: C38H43N3O6S
• Molecular Weight: 669.84 g/mol
• Exact Mass: 669.29
• IUPAC Name: N'-(2-aminophenyl)-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]heptanediamide
• SMILES: COc1ccccc1SC[C@@H]1C[C@H](c2ccc(CO)cc2)O[C@H](c2ccc(NC(=O)CCCCCC(=O)Nc3ccccc3N)cc2)O1
• InChI: InChI=1S/C38H43N3O6S/c1-45-33-11-7-8-12-35(33)48-25-30-23-34(27-17-15-26(24-42)16-18-27)47-38(46-30)28-19-21-29(22-20-28)40-36(43)13-3-2-4-14-37(44)41-32-10-6-5-9-31(32)39/h5-12,15-22,30,34,38,42H,2-4,13-14,23-25,39H2,1H3,(H,40,43)(H,41,44)/t30-,34+,38+/m0/s1
• InChIKey: WTADXVQJCAECNT-IUMHZHRASA-N
• XLogP: 7.64
• TPSA: 132.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.84
LogP ≤ 5	7.64
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-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]heptanediamide?

The IUPAC name of N'-(2-aminophenyl)-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]heptanediamide (CID 6677530) is N'-(2-aminophenyl)-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]heptanediamide.

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

The canonical SMILES for N'-(2-aminophenyl)-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]heptanediamide is COc1ccccc1SC[C@@H]1C[C@H](c2ccc(CO)cc2)O[C@H](c2ccc(NC(=O)CCCCCC(=O)Nc3ccccc3N)cc2)O1.

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

The InChIKey is WTADXVQJCAECNT-IUMHZHRASA-N. The full InChI is InChI=1S/C38H43N3O6S/c1-45-33-11-7-8-12-35(33)48-25-30-23-34(27-17-15-26(24-42)16-18-27)47-38(46-30)28-19-21-29(22-20-28)40-36(43)13-3-2-4-14-37(44)41-32-10-6-5-9-31(32)39/h5-12,15-22,30,34,38,42H,2-4,13-14,23-25,39H2,1H3,(H,40,43)(H,41,44)/t30-,34+,38+/m0/s1.

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

N'-(2-aminophenyl)-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]heptanediamide has a molecular weight of 669.84 g/mol, XLogP of 7.64, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(2-aminophenyl)-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]heptanediamide is sourced from PubChem (CID 6677530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).