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

C47H53N5O5 — CID 6678508

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

N'-(2-aminophenyl)-N-[[3-[3-[(2S,4S,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide (PubChem CID 6678508) has the molecular formula C47H53N5O5 and a molecular weight of 767.97 g/mol. Its IUPAC name is N'-(2-aminophenyl)-N-[[3-[3-[(2S,4S,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide.

Molecular Properties

• Compound Name: N'-(2-aminophenyl)-N-[[3-[3-[(2S,4S,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide
• PubChem CID: 6678508
• Molecular Formula: C47H53N5O5
• Molecular Weight: 767.97 g/mol
• Exact Mass: 767.40
• IUPAC Name: N'-(2-aminophenyl)-N-[[3-[3-[(2S,4S,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide
• SMILES: Nc1ccccc1NC(=O)CCCC(=O)NCc1cccc(-c2cccc([C@@H]3O[C@H](CN4CCN(Cc5ccccc5)CC4)C[C@H](c4ccc(CO)cc4)O3)c2)c1
• InChI: InChI=1S/C47H53N5O5/c48-42-15-4-5-16-43(42)50-46(55)18-8-17-45(54)49-30-36-11-6-12-38(27-36)39-13-7-14-40(28-39)47-56-41(29-44(57-47)37-21-19-35(33-53)20-22-37)32-52-25-23-51(24-26-52)31-34-9-2-1-3-10-34/h1-7,9-16,19-22,27-28,41,44,47,53H,8,17-18,23-26,29-33,48H2,(H,49,54)(H,50,55)/t41-,44+,47+/m0/s1
• InChIKey: HGNRCRUCEUUNRF-SXIPQJEMSA-N
• XLogP: 7.22
• TPSA: 129.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.97
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N'-(2-aminophenyl)-N-[[3-[3-[(2S,4S,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide (CID 6678508) is N'-(2-aminophenyl)-N-[[3-[3-[(2S,4S,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide.

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

The canonical SMILES for N'-(2-aminophenyl)-N-[[3-[3-[(2S,4S,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide is Nc1ccccc1NC(=O)CCCC(=O)NCc1cccc(-c2cccc([C@@H]3O[C@H](CN4CCN(Cc5ccccc5)CC4)C[C@H](c4ccc(CO)cc4)O3)c2)c1.

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

The InChIKey is HGNRCRUCEUUNRF-SXIPQJEMSA-N. The full InChI is InChI=1S/C47H53N5O5/c48-42-15-4-5-16-43(42)50-46(55)18-8-17-45(54)49-30-36-11-6-12-38(27-36)39-13-7-14-40(28-39)47-56-41(29-44(57-47)37-21-19-35(33-53)20-22-37)32-52-25-23-51(24-26-52)31-34-9-2-1-3-10-34/h1-7,9-16,19-22,27-28,41,44,47,53H,8,17-18,23-26,29-33,48H2,(H,49,54)(H,50,55)/t41-,44+,47+/m0/s1.

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

N'-(2-aminophenyl)-N-[[3-[3-[(2S,4S,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide has a molecular weight of 767.97 g/mol, XLogP of 7.22, 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-[[3-[3-[(2S,4S,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide is sourced from PubChem (CID 6678508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).