[5-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-2-adamantyl] benzoate

C33H33NO6 — CID 12067628

IUPAC[5-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-2-adamantyl] benzoate
SMILESO=C(N[C@@H](c1ccccc1)[C@@H](O)C(=O)OC12CC3CC(C1)C(OC(=O)c1ccccc1)C(C3)C2)c1ccccc1
InChIInChI=1S/C33H33NO6/c35-28(27(22-10-4-1-5-11-22)34-30(36)23-12-6-2-7-13-23)32(38)40-33-18-21-16-25(19-33)29(26(17-21)20-33)39-31(37)24-14-8-3-9-15-24/h1-15,21,25-29,35H,16-20H2,(H,34,36)/t21?,25?,26?,27-,28+,29?,33?/m0/s1
InChIKeyCLBPTHMTTXIXFV-BOZBCNRDSA-N
MW539.63 g/mol
LogP4.87
Rot. Bonds8

About [5-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-2-adamantyl] benzoate

[5-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-2-adamantyl] benzoate (PubChem CID 12067628) has the molecular formula C33H33NO6 and a molecular weight of 539.63 g/mol. Its IUPAC name is [5-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-2-adamantyl] benzoate.

Molecular Properties

Compound Name[5-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-2-adamantyl] benzoate
PubChem CID12067628
Molecular FormulaC33H33NO6
Molecular Weight539.63 g/mol
Exact Mass539.23
IUPAC Name[5-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-2-adamantyl] benzoate
SMILESO=C(N[C@@H](c1ccccc1)[C@@H](O)C(=O)OC12CC3CC(C1)C(OC(=O)c1ccccc1)C(C3)C2)c1ccccc1
InChIInChI=1S/C33H33NO6/c35-28(27(22-10-4-1-5-11-22)34-30(36)23-12-6-2-7-13-23)32(38)40-33-18-21-16-25(19-33)29(26(17-21)20-33)39-31(37)24-14-8-3-9-15-24/h1-15,21,25-29,35H,16-20H2,(H,34,36)/t21?,25?,26?,27-,28+,29?,33?/m0/s1
InChIKeyCLBPTHMTTXIXFV-BOZBCNRDSA-N
XLogP4.87
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.63
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-2-adamantyl] benzoate?
The IUPAC name of [5-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-2-adamantyl] benzoate (CID 12067628) is [5-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-2-adamantyl] benzoate.
What is the SMILES notation for [5-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-2-adamantyl] benzoate?
The canonical SMILES for [5-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-2-adamantyl] benzoate is O=C(N[C@@H](c1ccccc1)[C@@H](O)C(=O)OC12CC3CC(C1)C(OC(=O)c1ccccc1)C(C3)C2)c1ccccc1.
What is the InChIKey of [5-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-2-adamantyl] benzoate?
The InChIKey is CLBPTHMTTXIXFV-BOZBCNRDSA-N. The full InChI is InChI=1S/C33H33NO6/c35-28(27(22-10-4-1-5-11-22)34-30(36)23-12-6-2-7-13-23)32(38)40-33-18-21-16-25(19-33)29(26(17-21)20-33)39-31(37)24-14-8-3-9-15-24/h1-15,21,25-29,35H,16-20H2,(H,34,36)/t21?,25?,26?,27-,28+,29?,33?/m0/s1.
What are the key properties of [5-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-2-adamantyl] benzoate?
[5-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-2-adamantyl] benzoate has a molecular weight of 539.63 g/mol, XLogP of 4.87, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-2-adamantyl] benzoate is sourced from PubChem (CID 12067628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).