4-[[[2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetyl]amino]methyl]-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]benzamide

C37H43N3O6 — CID 11490540

About 4-[[[2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetyl]amino]methyl]-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]benzamide

4-[[[2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetyl]amino]methyl]-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]benzamide (PubChem CID 11490540) has the molecular formula C37H43N3O6 and a molecular weight of 625.77 g/mol. Its IUPAC name is 4-[[[2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetyl]amino]methyl]-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-[[[2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetyl]amino]methyl]-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]benzamide
• PubChem CID: 11490540
• Molecular Formula: C37H43N3O6
• Molecular Weight: 625.77 g/mol
• Exact Mass: 625.32
• IUPAC Name: 4-[[[2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetyl]amino]methyl]-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]benzamide
• SMILES: CC(Cc1cccc(CC(=O)NCc2ccc(C(=O)N[C@H](C)[C@@H](O)c3ccccc3)cc2)c1)NC[C@H](O)c1ccc(O)c(CO)c1
• InChI: InChI=1S/C37H43N3O6/c1-24(38-22-34(43)31-15-16-33(42)32(20-31)23-41)17-27-7-6-8-28(18-27)19-35(44)39-21-26-11-13-30(14-12-26)37(46)40-25(2)36(45)29-9-4-3-5-10-29/h3-16,18,20,24-25,34,36,38,41-43,45H,17,19,21-23H2,1-2H3,(H,39,44)(H,40,46)/t24?,25-,34+,36-/m1/s1
• InChIKey: ZFQQTVFOMKGJGX-XMRZPIPJSA-N
• XLogP: 3.85
• TPSA: 151.15 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.77
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetyl]amino]methyl]-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]benzamide?

The IUPAC name of 4-[[[2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetyl]amino]methyl]-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]benzamide (CID 11490540) is 4-[[[2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetyl]amino]methyl]-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]benzamide.

What is the SMILES notation for 4-[[[2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetyl]amino]methyl]-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]benzamide?

The canonical SMILES for 4-[[[2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetyl]amino]methyl]-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]benzamide is CC(Cc1cccc(CC(=O)NCc2ccc(C(=O)N[C@H](C)[C@@H](O)c3ccccc3)cc2)c1)NC[C@H](O)c1ccc(O)c(CO)c1.

What is the InChIKey of 4-[[[2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetyl]amino]methyl]-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]benzamide?

The InChIKey is ZFQQTVFOMKGJGX-XMRZPIPJSA-N. The full InChI is InChI=1S/C37H43N3O6/c1-24(38-22-34(43)31-15-16-33(42)32(20-31)23-41)17-27-7-6-8-28(18-27)19-35(44)39-21-26-11-13-30(14-12-26)37(46)40-25(2)36(45)29-9-4-3-5-10-29/h3-16,18,20,24-25,34,36,38,41-43,45H,17,19,21-23H2,1-2H3,(H,39,44)(H,40,46)/t24?,25-,34+,36-/m1/s1.

What are the key properties of 4-[[[2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetyl]amino]methyl]-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]benzamide?

4-[[[2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetyl]amino]methyl]-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]benzamide has a molecular weight of 625.77 g/mol, XLogP of 3.85, 15 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetyl]amino]methyl]-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]benzamide is sourced from PubChem (CID 11490540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).