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

C42H45N3O5 — CID 68878481

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

N-[[4-[[[2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetyl]amino]methyl]phenyl]methyl]-2,2-diphenylacetamide (PubChem CID 68878481) has the molecular formula C42H45N3O5 and a molecular weight of 671.84 g/mol. Its IUPAC name is N-[[4-[[[2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetyl]amino]methyl]phenyl]methyl]-2,2-diphenylacetamide.

Molecular Properties

• Compound Name: N-[[4-[[[2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetyl]amino]methyl]phenyl]methyl]-2,2-diphenylacetamide
• PubChem CID: 68878481
• Molecular Formula: C42H45N3O5
• Molecular Weight: 671.84 g/mol
• Exact Mass: 671.34
• IUPAC Name: N-[[4-[[[2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetyl]amino]methyl]phenyl]methyl]-2,2-diphenylacetamide
• SMILES: C[C@H](Cc1cccc(CC(=O)NCc2ccc(CNC(=O)C(c3ccccc3)c3ccccc3)cc2)c1)NC[C@H](O)c1ccc(O)c(CO)c1
• InChI: InChI=1S/C42H45N3O5/c1-29(43-27-39(48)36-19-20-38(47)37(24-36)28-46)21-32-9-8-10-33(22-32)23-40(49)44-25-30-15-17-31(18-16-30)26-45-42(50)41(34-11-4-2-5-12-34)35-13-6-3-7-14-35/h2-20,22,24,29,39,41,43,46-48H,21,23,25-28H2,1H3,(H,44,49)(H,45,50)/t29-,39+/m1/s1
• InChIKey: QVJHSJTUQXFYFQ-BIRWAASSSA-N
• XLogP: 5.45
• TPSA: 130.92 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	671.84
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[[4-[[[2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetyl]amino]methyl]phenyl]methyl]-2,2-diphenylacetamide (CID 68878481) is N-[[4-[[[2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetyl]amino]methyl]phenyl]methyl]-2,2-diphenylacetamide.

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

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

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

The InChIKey is QVJHSJTUQXFYFQ-BIRWAASSSA-N. The full InChI is InChI=1S/C42H45N3O5/c1-29(43-27-39(48)36-19-20-38(47)37(24-36)28-46)21-32-9-8-10-33(22-32)23-40(49)44-25-30-15-17-31(18-16-30)26-45-42(50)41(34-11-4-2-5-12-34)35-13-6-3-7-14-35/h2-20,22,24,29,39,41,43,46-48H,21,23,25-28H2,1H3,(H,44,49)(H,45,50)/t29-,39+/m1/s1.

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

N-[[4-[[[2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetyl]amino]methyl]phenyl]methyl]-2,2-diphenylacetamide has a molecular weight of 671.84 g/mol, XLogP of 5.45, 16 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[[[2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetyl]amino]methyl]phenyl]methyl]-2,2-diphenylacetamide is sourced from PubChem (CID 68878481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).