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

C47H54N4O5 — CID 6673750

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

N'-(2-aminophenyl)-N-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide (PubChem CID 6673750) has the molecular formula C47H54N4O5 and a molecular weight of 754.97 g/mol. Its IUPAC name is N'-(2-aminophenyl)-N-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide.

Molecular Properties

• Compound Name: N'-(2-aminophenyl)-N-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide
• PubChem CID: 6673750
• Molecular Formula: C47H54N4O5
• Molecular Weight: 754.97 g/mol
• Exact Mass: 754.41
• IUPAC Name: N'-(2-aminophenyl)-N-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide
• SMILES: C[C@@H](c1ccccc1)N(C)C[C@H]1C[C@@H](c2ccc(CO)cc2)O[C@@H](c2ccc(-c3ccccc3CNC(=O)CCCCCC(=O)Nc3ccccc3N)cc2)O1
• InChI: InChI=1S/C47H54N4O5/c1-33(35-13-5-3-6-14-35)51(2)31-40-29-44(37-23-21-34(32-52)22-24-37)56-47(55-40)38-27-25-36(26-28-38)41-16-10-9-15-39(41)30-49-45(53)19-7-4-8-20-46(54)50-43-18-12-11-17-42(43)48/h3,5-6,9-18,21-28,33,40,44,47,52H,4,7-8,19-20,29-32,48H2,1-2H3,(H,49,53)(H,50,54)/t33-,40+,44-,47-/m0/s1
• InChIKey: ZKOMEIGUWAZIHA-MGLCPSHPSA-N
• XLogP: 8.87
• TPSA: 126.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.97
LogP ≤ 5	8.87
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-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide?

The IUPAC name of N'-(2-aminophenyl)-N-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide (CID 6673750) is N'-(2-aminophenyl)-N-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide.

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

The canonical SMILES for N'-(2-aminophenyl)-N-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide is C[C@@H](c1ccccc1)N(C)C[C@H]1C[C@@H](c2ccc(CO)cc2)O[C@@H](c2ccc(-c3ccccc3CNC(=O)CCCCCC(=O)Nc3ccccc3N)cc2)O1.

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

The InChIKey is ZKOMEIGUWAZIHA-MGLCPSHPSA-N. The full InChI is InChI=1S/C47H54N4O5/c1-33(35-13-5-3-6-14-35)51(2)31-40-29-44(37-23-21-34(32-52)22-24-37)56-47(55-40)38-27-25-36(26-28-38)41-16-10-9-15-39(41)30-49-45(53)19-7-4-8-20-46(54)50-43-18-12-11-17-42(43)48/h3,5-6,9-18,21-28,33,40,44,47,52H,4,7-8,19-20,29-32,48H2,1-2H3,(H,49,53)(H,50,54)/t33-,40+,44-,47-/m0/s1.

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

N'-(2-aminophenyl)-N-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide has a molecular weight of 754.97 g/mol, XLogP of 8.87, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(2-aminophenyl)-N-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide is sourced from PubChem (CID 6673750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).