N'-(2-aminophenyl)-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]hexanediamide

C43H48N4O5 — CID 6678607

About N'-(2-aminophenyl)-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]hexanediamide

N'-(2-aminophenyl)-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]hexanediamide (PubChem CID 6678607) has the molecular formula C43H48N4O5 and a molecular weight of 700.88 g/mol. Its IUPAC name is N'-(2-aminophenyl)-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]hexanediamide.

Molecular Properties

• Compound Name: N'-(2-aminophenyl)-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]hexanediamide
• PubChem CID: 6678607
• Molecular Formula: C43H48N4O5
• Molecular Weight: 700.88 g/mol
• Exact Mass: 700.36
• IUPAC Name: N'-(2-aminophenyl)-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]hexanediamide
• SMILES: C[C@H](c1ccc2ccccc2c1)N(C)C[C@@H]1C[C@H](c2ccc(CO)cc2)O[C@H](c2ccc(NC(=O)CCCCC(=O)Nc3ccccc3N)cc2)O1
• InChI: InChI=1S/C43H48N4O5/c1-29(34-20-19-31-9-3-4-10-35(31)25-34)47(2)27-37-26-40(32-17-15-30(28-48)16-18-32)52-43(51-37)33-21-23-36(24-22-33)45-41(49)13-7-8-14-42(50)46-39-12-6-5-11-38(39)44/h3-6,9-12,15-25,29,37,40,43,48H,7-8,13-14,26-28,44H2,1-2H3,(H,45,49)(H,46,50)/t29-,37+,40-,43-/m1/s1
• InChIKey: USEDIHOISQEEHQ-UCYFXZJJSA-N
• XLogP: 8.29
• TPSA: 126.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.88
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]hexanediamide?

The IUPAC name of N'-(2-aminophenyl)-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]hexanediamide (CID 6678607) is N'-(2-aminophenyl)-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]hexanediamide.

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

The canonical SMILES for N'-(2-aminophenyl)-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]hexanediamide is C[C@H](c1ccc2ccccc2c1)N(C)C[C@@H]1C[C@H](c2ccc(CO)cc2)O[C@H](c2ccc(NC(=O)CCCCC(=O)Nc3ccccc3N)cc2)O1.

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

The InChIKey is USEDIHOISQEEHQ-UCYFXZJJSA-N. The full InChI is InChI=1S/C43H48N4O5/c1-29(34-20-19-31-9-3-4-10-35(31)25-34)47(2)27-37-26-40(32-17-15-30(28-48)16-18-32)52-43(51-37)33-21-23-36(24-22-33)45-41(49)13-7-8-14-42(50)46-39-12-6-5-11-38(39)44/h3-6,9-12,15-25,29,37,40,43,48H,7-8,13-14,26-28,44H2,1-2H3,(H,45,49)(H,46,50)/t29-,37+,40-,43-/m1/s1.

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

N'-(2-aminophenyl)-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]hexanediamide has a molecular weight of 700.88 g/mol, XLogP of 8.29, 14 rotatable bonds, 4 hydrogen bond donors, and 7 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-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]hexanediamide is sourced from PubChem (CID 6678607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).