[(2S)-2-benzamido-3-phenylpropyl] (2R)-3-phenyl-2-(pyridine-4-carbonylamino)propanoate

C31H29N3O4 — CID 127026826

IUPAC[(2S)-2-benzamido-3-phenylpropyl] (2R)-3-phenyl-2-(pyridine-4-carbonylamino)propanoate
SMILESO=C(N[C@H](COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccncc1)Cc1ccccc1)c1ccccc1
InChIInChI=1S/C31H29N3O4/c35-29(25-14-8-3-9-15-25)33-27(20-23-10-4-1-5-11-23)22-38-31(37)28(21-24-12-6-2-7-13-24)34-30(36)26-16-18-32-19-17-26/h1-19,27-28H,20-22H2,(H,33,35)(H,34,36)/t27-,28+/m0/s1
InChIKeyTVTNGRXQXZBYOI-WUFINQPMSA-N
MW507.59 g/mol
LogP4.01
Rot. Bonds11

About [(2S)-2-benzamido-3-phenylpropyl] (2R)-3-phenyl-2-(pyridine-4-carbonylamino)propanoate

[(2S)-2-benzamido-3-phenylpropyl] (2R)-3-phenyl-2-(pyridine-4-carbonylamino)propanoate (PubChem CID 127026826) has the molecular formula C31H29N3O4 and a molecular weight of 507.59 g/mol. Its IUPAC name is [(2S)-2-benzamido-3-phenylpropyl] (2R)-3-phenyl-2-(pyridine-4-carbonylamino)propanoate.

Molecular Properties

Compound Name[(2S)-2-benzamido-3-phenylpropyl] (2R)-3-phenyl-2-(pyridine-4-carbonylamino)propanoate
PubChem CID127026826
Molecular FormulaC31H29N3O4
Molecular Weight507.59 g/mol
Exact Mass507.22
IUPAC Name[(2S)-2-benzamido-3-phenylpropyl] (2R)-3-phenyl-2-(pyridine-4-carbonylamino)propanoate
SMILESO=C(N[C@H](COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccncc1)Cc1ccccc1)c1ccccc1
InChIInChI=1S/C31H29N3O4/c35-29(25-14-8-3-9-15-25)33-27(20-23-10-4-1-5-11-23)22-38-31(37)28(21-24-12-6-2-7-13-24)34-30(36)26-16-18-32-19-17-26/h1-19,27-28H,20-22H2,(H,33,35)(H,34,36)/t27-,28+/m0/s1
InChIKeyTVTNGRXQXZBYOI-WUFINQPMSA-N
XLogP4.01
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.59
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-benzamido-3-phenylpropyl] (2R)-3-phenyl-2-(pyridine-4-carbonylamino)propanoate?
The IUPAC name of [(2S)-2-benzamido-3-phenylpropyl] (2R)-3-phenyl-2-(pyridine-4-carbonylamino)propanoate (CID 127026826) is [(2S)-2-benzamido-3-phenylpropyl] (2R)-3-phenyl-2-(pyridine-4-carbonylamino)propanoate.
What is the SMILES notation for [(2S)-2-benzamido-3-phenylpropyl] (2R)-3-phenyl-2-(pyridine-4-carbonylamino)propanoate?
The canonical SMILES for [(2S)-2-benzamido-3-phenylpropyl] (2R)-3-phenyl-2-(pyridine-4-carbonylamino)propanoate is O=C(N[C@H](COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccncc1)Cc1ccccc1)c1ccccc1.
What is the InChIKey of [(2S)-2-benzamido-3-phenylpropyl] (2R)-3-phenyl-2-(pyridine-4-carbonylamino)propanoate?
The InChIKey is TVTNGRXQXZBYOI-WUFINQPMSA-N. The full InChI is InChI=1S/C31H29N3O4/c35-29(25-14-8-3-9-15-25)33-27(20-23-10-4-1-5-11-23)22-38-31(37)28(21-24-12-6-2-7-13-24)34-30(36)26-16-18-32-19-17-26/h1-19,27-28H,20-22H2,(H,33,35)(H,34,36)/t27-,28+/m0/s1.
What are the key properties of [(2S)-2-benzamido-3-phenylpropyl] (2R)-3-phenyl-2-(pyridine-4-carbonylamino)propanoate?
[(2S)-2-benzamido-3-phenylpropyl] (2R)-3-phenyl-2-(pyridine-4-carbonylamino)propanoate has a molecular weight of 507.59 g/mol, XLogP of 4.01, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-benzamido-3-phenylpropyl] (2R)-3-phenyl-2-(pyridine-4-carbonylamino)propanoate is sourced from PubChem (CID 127026826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).