1-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]-3-(2-phenylphenyl)urea

C31H33N3O4 — CID 70794356

About 1-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]-3-(2-phenylphenyl)urea

1-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]-3-(2-phenylphenyl)urea (PubChem CID 70794356) has the molecular formula C31H33N3O4 and a molecular weight of 511.62 g/mol. Its IUPAC name is 1-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]-3-(2-phenylphenyl)urea.

Molecular Properties

• Compound Name: 1-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]-3-(2-phenylphenyl)urea
• PubChem CID: 70794356
• Molecular Formula: C31H33N3O4
• Molecular Weight: 511.62 g/mol
• Exact Mass: 511.25
• IUPAC Name: 1-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]-3-(2-phenylphenyl)urea
• SMILES: C[C@H](Cc1cccc(NC(=O)Nc2ccccc2-c2ccccc2)c1)NC[C@H](O)c1ccc(O)c(CO)c1
• InChI: InChI=1S/C31H33N3O4/c1-21(32-19-30(37)24-14-15-29(36)25(18-24)20-35)16-22-8-7-11-26(17-22)33-31(38)34-28-13-6-5-12-27(28)23-9-3-2-4-10-23/h2-15,17-18,21,30,32,35-37H,16,19-20H2,1H3,(H2,33,34,38)/t21-,30+/m1/s1
• InChIKey: GTFGVBZBPGZHBO-DFXYEROKSA-N
• XLogP: 5.45
• TPSA: 113.85 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	511.62
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]-3-(2-phenylphenyl)urea?

The IUPAC name of 1-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]-3-(2-phenylphenyl)urea (CID 70794356) is 1-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]-3-(2-phenylphenyl)urea.

What is the SMILES notation for 1-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]-3-(2-phenylphenyl)urea?

The canonical SMILES for 1-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]-3-(2-phenylphenyl)urea is C[C@H](Cc1cccc(NC(=O)Nc2ccccc2-c2ccccc2)c1)NC[C@H](O)c1ccc(O)c(CO)c1.

What is the InChIKey of 1-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]-3-(2-phenylphenyl)urea?

The InChIKey is GTFGVBZBPGZHBO-DFXYEROKSA-N. The full InChI is InChI=1S/C31H33N3O4/c1-21(32-19-30(37)24-14-15-29(36)25(18-24)20-35)16-22-8-7-11-26(17-22)33-31(38)34-28-13-6-5-12-27(28)23-9-3-2-4-10-23/h2-15,17-18,21,30,32,35-37H,16,19-20H2,1H3,(H2,33,34,38)/t21-,30+/m1/s1.

What are the key properties of 1-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]-3-(2-phenylphenyl)urea?

1-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]-3-(2-phenylphenyl)urea has a molecular weight of 511.62 g/mol, XLogP of 5.45, 10 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]-3-(2-phenylphenyl)urea is sourced from PubChem (CID 70794356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).