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

C42H50N4O5 — CID 6675922

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

N'-(2-aminophenyl)-N-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide (PubChem CID 6675922) has the molecular formula C42H50N4O5 and a molecular weight of 690.88 g/mol. Its IUPAC name is N'-(2-aminophenyl)-N-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide.

Molecular Properties

• Compound Name: N'-(2-aminophenyl)-N-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide
• PubChem CID: 6675922
• Molecular Formula: C42H50N4O5
• Molecular Weight: 690.88 g/mol
• Exact Mass: 690.38
• IUPAC Name: N'-(2-aminophenyl)-N-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide
• SMILES: C=CCN(C)C[C@@H]1C[C@H](c2ccc(CO)cc2)O[C@H](c2cccc(-c3cccc(CNC(=O)CCCCCC(=O)Nc4ccccc4N)c3)c2)O1
• InChI: InChI=1S/C42H50N4O5/c1-3-23-46(2)28-36-26-39(32-21-19-30(29-47)20-22-32)51-42(50-36)35-14-10-13-34(25-35)33-12-9-11-31(24-33)27-44-40(48)17-5-4-6-18-41(49)45-38-16-8-7-15-37(38)43/h3,7-16,19-22,24-25,36,39,42,47H,1,4-6,17-18,23,26-29,43H2,2H3,(H,44,48)(H,45,49)/t36-,39+,42+/m0/s1
• InChIKey: ICGKEYLDEQLMAN-IVTHGCCQSA-N
• XLogP: 7.30
• TPSA: 126.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.88
LogP ≤ 5	7.30
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N'-(2-aminophenyl)-N-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide (CID 6675922) is N'-(2-aminophenyl)-N-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide.

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

The canonical SMILES for N'-(2-aminophenyl)-N-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide is C=CCN(C)C[C@@H]1C[C@H](c2ccc(CO)cc2)O[C@H](c2cccc(-c3cccc(CNC(=O)CCCCCC(=O)Nc4ccccc4N)c3)c2)O1.

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

The InChIKey is ICGKEYLDEQLMAN-IVTHGCCQSA-N. The full InChI is InChI=1S/C42H50N4O5/c1-3-23-46(2)28-36-26-39(32-21-19-30(29-47)20-22-32)51-42(50-36)35-14-10-13-34(25-35)33-12-9-11-31(24-33)27-44-40(48)17-5-4-6-18-41(49)45-38-16-8-7-15-37(38)43/h3,7-16,19-22,24-25,36,39,42,47H,1,4-6,17-18,23,26-29,43H2,2H3,(H,44,48)(H,45,49)/t36-,39+,42+/m0/s1.

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

N'-(2-aminophenyl)-N-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide has a molecular weight of 690.88 g/mol, XLogP of 7.30, 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-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide is sourced from PubChem (CID 6675922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).