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

C49H55ClN4O6 — CID 6675490

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

N'-(2-aminophenyl)-N-[[3-[3-[(2R,4R,6S)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide (PubChem CID 6675490) has the molecular formula C49H55ClN4O6 and a molecular weight of 831.45 g/mol. Its IUPAC name is N'-(2-aminophenyl)-N-[[3-[3-[(2R,4R,6S)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide.

Molecular Properties

• Compound Name: N'-(2-aminophenyl)-N-[[3-[3-[(2R,4R,6S)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide
• PubChem CID: 6675490
• Molecular Formula: C49H55ClN4O6
• Molecular Weight: 831.45 g/mol
• Exact Mass: 830.38
• IUPAC Name: N'-(2-aminophenyl)-N-[[3-[3-[(2R,4R,6S)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide
• SMILES: Nc1ccccc1NC(=O)CCCCCC(=O)NCc1cccc(-c2cccc([C@H]3O[C@@H](CN4CCC(O)(c5ccc(Cl)cc5)CC4)C[C@@H](c4ccc(CO)cc4)O3)c2)c1
• InChI: InChI=1S/C49H55ClN4O6/c50-41-22-20-40(21-23-41)49(58)24-26-54(27-25-49)32-42-30-45(36-18-16-34(33-55)17-19-36)60-48(59-42)39-11-7-10-38(29-39)37-9-6-8-35(28-37)31-52-46(56)14-2-1-3-15-47(57)53-44-13-5-4-12-43(44)51/h4-13,16-23,28-29,42,45,48,55,58H,1-3,14-15,24-27,30-33,51H2,(H,52,56)(H,53,57)/t42-,45+,48+/m1/s1
• InChIKey: VWKKKRKFBYJXEP-XNQJZMFFSA-N
• XLogP: 8.82
• TPSA: 146.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.45
LogP ≤ 5	8.82
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-[[3-[3-[(2R,4R,6S)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide?

The IUPAC name of N'-(2-aminophenyl)-N-[[3-[3-[(2R,4R,6S)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide (CID 6675490) is N'-(2-aminophenyl)-N-[[3-[3-[(2R,4R,6S)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide.

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

The canonical SMILES for N'-(2-aminophenyl)-N-[[3-[3-[(2R,4R,6S)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide is Nc1ccccc1NC(=O)CCCCCC(=O)NCc1cccc(-c2cccc([C@H]3O[C@@H](CN4CCC(O)(c5ccc(Cl)cc5)CC4)C[C@@H](c4ccc(CO)cc4)O3)c2)c1.

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

The InChIKey is VWKKKRKFBYJXEP-XNQJZMFFSA-N. The full InChI is InChI=1S/C49H55ClN4O6/c50-41-22-20-40(21-23-41)49(58)24-26-54(27-25-49)32-42-30-45(36-18-16-34(33-55)17-19-36)60-48(59-42)39-11-7-10-38(29-39)37-9-6-8-35(28-37)31-52-46(56)14-2-1-3-15-47(57)53-44-13-5-4-12-43(44)51/h4-13,16-23,28-29,42,45,48,55,58H,1-3,14-15,24-27,30-33,51H2,(H,52,56)(H,53,57)/t42-,45+,48+/m1/s1.

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

N'-(2-aminophenyl)-N-[[3-[3-[(2R,4R,6S)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide has a molecular weight of 831.45 g/mol, XLogP of 8.82, 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-[[3-[3-[(2R,4R,6S)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide is sourced from PubChem (CID 6675490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).