4-[[[2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetyl]amino]methyl]-N-[2-(3-methoxyphenyl)ethyl]benzamide

C37H43N3O6 — CID 68877099

About 4-[[[2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetyl]amino]methyl]-N-[2-(3-methoxyphenyl)ethyl]benzamide

4-[[[2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetyl]amino]methyl]-N-[2-(3-methoxyphenyl)ethyl]benzamide (PubChem CID 68877099) has the molecular formula C37H43N3O6 and a molecular weight of 625.77 g/mol. Its IUPAC name is 4-[[[2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetyl]amino]methyl]-N-[2-(3-methoxyphenyl)ethyl]benzamide.

Molecular Properties

• Compound Name: 4-[[[2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetyl]amino]methyl]-N-[2-(3-methoxyphenyl)ethyl]benzamide
• PubChem CID: 68877099
• Molecular Formula: C37H43N3O6
• Molecular Weight: 625.77 g/mol
• Exact Mass: 625.32
• IUPAC Name: 4-[[[2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetyl]amino]methyl]-N-[2-(3-methoxyphenyl)ethyl]benzamide
• SMILES: COc1cccc(CCNC(=O)c2ccc(CNC(=O)Cc3cccc(C[C@@H](C)NC[C@H](O)c4ccc(O)c(CO)c4)c3)cc2)c1
• InChI: InChI=1S/C37H43N3O6/c1-25(39-23-35(43)31-13-14-34(42)32(21-31)24-41)17-28-6-3-7-29(18-28)20-36(44)40-22-27-9-11-30(12-10-27)37(45)38-16-15-26-5-4-8-33(19-26)46-2/h3-14,18-19,21,25,35,39,41-43H,15-17,20,22-24H2,1-2H3,(H,38,45)(H,40,44)/t25-,35+/m1/s1
• InChIKey: ACRWLTPVWJHLAQ-FEERPNRMSA-N
• XLogP: 3.98
• TPSA: 140.15 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.77
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetyl]amino]methyl]-N-[2-(3-methoxyphenyl)ethyl]benzamide?

The IUPAC name of 4-[[[2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetyl]amino]methyl]-N-[2-(3-methoxyphenyl)ethyl]benzamide (CID 68877099) is 4-[[[2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetyl]amino]methyl]-N-[2-(3-methoxyphenyl)ethyl]benzamide.

What is the SMILES notation for 4-[[[2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetyl]amino]methyl]-N-[2-(3-methoxyphenyl)ethyl]benzamide?

The canonical SMILES for 4-[[[2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetyl]amino]methyl]-N-[2-(3-methoxyphenyl)ethyl]benzamide is COc1cccc(CCNC(=O)c2ccc(CNC(=O)Cc3cccc(C[C@@H](C)NC[C@H](O)c4ccc(O)c(CO)c4)c3)cc2)c1.

What is the InChIKey of 4-[[[2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetyl]amino]methyl]-N-[2-(3-methoxyphenyl)ethyl]benzamide?

The InChIKey is ACRWLTPVWJHLAQ-FEERPNRMSA-N. The full InChI is InChI=1S/C37H43N3O6/c1-25(39-23-35(43)31-13-14-34(42)32(21-31)24-41)17-28-6-3-7-29(18-28)20-36(44)40-22-27-9-11-30(12-10-27)37(45)38-16-15-26-5-4-8-33(19-26)46-2/h3-14,18-19,21,25,35,39,41-43H,15-17,20,22-24H2,1-2H3,(H,38,45)(H,40,44)/t25-,35+/m1/s1.

What are the key properties of 4-[[[2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetyl]amino]methyl]-N-[2-(3-methoxyphenyl)ethyl]benzamide?

4-[[[2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetyl]amino]methyl]-N-[2-(3-methoxyphenyl)ethyl]benzamide has a molecular weight of 625.77 g/mol, XLogP of 3.98, 16 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetyl]amino]methyl]-N-[2-(3-methoxyphenyl)ethyl]benzamide is sourced from PubChem (CID 68877099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).