2-[[1-[benzyl-(2-hydroxy-2-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]benzoic acid

C32H30N2O5 — CID 71453556

IUPAC2-[[1-[benzyl-(2-hydroxy-2-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)NC(Cc1ccccc1)C(=O)N(Cc1ccccc1)CC(O)c1ccccc1
InChIInChI=1S/C32H30N2O5/c35-29(25-16-8-3-9-17-25)22-34(21-24-14-6-2-7-15-24)31(37)28(20-23-12-4-1-5-13-23)33-30(36)26-18-10-11-19-27(26)32(38)39/h1-19,28-29,35H,20-22H2,(H,33,36)(H,38,39)
InChIKeyMYMXTMUCCFMTMW-UHFFFAOYSA-N
MW522.60 g/mol
LogP4.49
Rot. Bonds11

About 2-[[1-[benzyl-(2-hydroxy-2-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]benzoic acid

2-[[1-[benzyl-(2-hydroxy-2-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]benzoic acid (PubChem CID 71453556) has the molecular formula C32H30N2O5 and a molecular weight of 522.60 g/mol. Its IUPAC name is 2-[[1-[benzyl-(2-hydroxy-2-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[1-[benzyl-(2-hydroxy-2-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]benzoic acid
PubChem CID71453556
Molecular FormulaC32H30N2O5
Molecular Weight522.60 g/mol
Exact Mass522.22
IUPAC Name2-[[1-[benzyl-(2-hydroxy-2-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)NC(Cc1ccccc1)C(=O)N(Cc1ccccc1)CC(O)c1ccccc1
InChIInChI=1S/C32H30N2O5/c35-29(25-16-8-3-9-17-25)22-34(21-24-14-6-2-7-15-24)31(37)28(20-23-12-4-1-5-13-23)33-30(36)26-18-10-11-19-27(26)32(38)39/h1-19,28-29,35H,20-22H2,(H,33,36)(H,38,39)
InChIKeyMYMXTMUCCFMTMW-UHFFFAOYSA-N
XLogP4.49
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.60
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[benzyl-(2-hydroxy-2-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[1-[benzyl-(2-hydroxy-2-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]benzoic acid (CID 71453556) is 2-[[1-[benzyl-(2-hydroxy-2-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[1-[benzyl-(2-hydroxy-2-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[1-[benzyl-(2-hydroxy-2-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]benzoic acid is O=C(O)c1ccccc1C(=O)NC(Cc1ccccc1)C(=O)N(Cc1ccccc1)CC(O)c1ccccc1.
What is the InChIKey of 2-[[1-[benzyl-(2-hydroxy-2-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]benzoic acid?
The InChIKey is MYMXTMUCCFMTMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N2O5/c35-29(25-16-8-3-9-17-25)22-34(21-24-14-6-2-7-15-24)31(37)28(20-23-12-4-1-5-13-23)33-30(36)26-18-10-11-19-27(26)32(38)39/h1-19,28-29,35H,20-22H2,(H,33,36)(H,38,39).
What are the key properties of 2-[[1-[benzyl-(2-hydroxy-2-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]benzoic acid?
2-[[1-[benzyl-(2-hydroxy-2-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]benzoic acid has a molecular weight of 522.60 g/mol, XLogP of 4.49, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[benzyl-(2-hydroxy-2-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]benzoic acid is sourced from PubChem (CID 71453556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).