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

C45H50N4O7 — CID 6678796

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

N'-(2-aminophenyl)-N-[[3-[3-[(2S,4S,6R)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide (PubChem CID 6678796) has the molecular formula C45H50N4O7 and a molecular weight of 758.92 g/mol. Its IUPAC name is N'-(2-aminophenyl)-N-[[3-[3-[(2S,4S,6R)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]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-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide
• PubChem CID: 6678796
• Molecular Formula: C45H50N4O7
• Molecular Weight: 758.92 g/mol
• Exact Mass: 758.37
• IUPAC Name: N'-(2-aminophenyl)-N-[[3-[3-[(2S,4S,6R)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide
• SMILES: CN(C[C@@H]1C[C@H](c2ccc(CO)cc2)O[C@H](c2cccc(-c3cccc(CNC(=O)CCCC(=O)Nc4ccccc4N)c3)c2)O1)C[C@@H](O)c1cccc(O)c1
• InChI: InChI=1S/C45H50N4O7/c1-49(28-41(52)35-11-6-13-37(51)24-35)27-38-25-42(32-20-18-30(29-50)19-21-32)56-45(55-38)36-12-5-10-34(23-36)33-9-4-8-31(22-33)26-47-43(53)16-7-17-44(54)48-40-15-3-2-14-39(40)46/h2-6,8-15,18-24,38,41-42,45,50-52H,7,16-17,25-29,46H2,1H3,(H,47,53)(H,48,54)/t38-,41+,42+,45+/m0/s1
• InChIKey: IWMHBNPOWTWKJO-GOGGMUHRSA-N
• XLogP: 6.77
• TPSA: 166.61 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	758.92
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

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-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]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-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide (CID 6678796) is N'-(2-aminophenyl)-N-[[3-[3-[(2S,4S,6R)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]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-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]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-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide is CN(C[C@@H]1C[C@H](c2ccc(CO)cc2)O[C@H](c2cccc(-c3cccc(CNC(=O)CCCC(=O)Nc4ccccc4N)c3)c2)O1)C[C@@H](O)c1cccc(O)c1.

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

The InChIKey is IWMHBNPOWTWKJO-GOGGMUHRSA-N. The full InChI is InChI=1S/C45H50N4O7/c1-49(28-41(52)35-11-6-13-37(51)24-35)27-38-25-42(32-20-18-30(29-50)19-21-32)56-45(55-38)36-12-5-10-34(23-36)33-9-4-8-31(22-33)26-47-43(53)16-7-17-44(54)48-40-15-3-2-14-39(40)46/h2-6,8-15,18-24,38,41-42,45,50-52H,7,16-17,25-29,46H2,1H3,(H,47,53)(H,48,54)/t38-,41+,42+,45+/m0/s1.

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

N'-(2-aminophenyl)-N-[[3-[3-[(2S,4S,6R)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide has a molecular weight of 758.92 g/mol, XLogP of 6.77, 16 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(2-aminophenyl)-N-[[3-[3-[(2S,4S,6R)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide is sourced from PubChem (CID 6678796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).