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

C30H28N2O4S — CID 127026229

IUPAC[(2S)-2-benzamido-3-phenylpropyl] (2R)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate
SMILESO=C(N[C@H](COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1cccs1)Cc1ccccc1)c1ccccc1
InChIInChI=1S/C30H28N2O4S/c33-28(24-15-8-3-9-16-24)31-25(19-22-11-4-1-5-12-22)21-36-30(35)26(20-23-13-6-2-7-14-23)32-29(34)27-17-10-18-37-27/h1-18,25-26H,19-21H2,(H,31,33)(H,32,34)/t25-,26+/m0/s1
InChIKeyKQXBWCYNUZOMDD-IZZNHLLZSA-N
MW512.63 g/mol
LogP4.67
Rot. Bonds11

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

[(2S)-2-benzamido-3-phenylpropyl] (2R)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate (PubChem CID 127026229) has the molecular formula C30H28N2O4S and a molecular weight of 512.63 g/mol. Its IUPAC name is [(2S)-2-benzamido-3-phenylpropyl] (2R)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate.

Molecular Properties

Compound Name[(2S)-2-benzamido-3-phenylpropyl] (2R)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate
PubChem CID127026229
Molecular FormulaC30H28N2O4S
Molecular Weight512.63 g/mol
Exact Mass512.18
IUPAC Name[(2S)-2-benzamido-3-phenylpropyl] (2R)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate
SMILESO=C(N[C@H](COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1cccs1)Cc1ccccc1)c1ccccc1
InChIInChI=1S/C30H28N2O4S/c33-28(24-15-8-3-9-16-24)31-25(19-22-11-4-1-5-12-22)21-36-30(35)26(20-23-13-6-2-7-14-23)32-29(34)27-17-10-18-37-27/h1-18,25-26H,19-21H2,(H,31,33)(H,32,34)/t25-,26+/m0/s1
InChIKeyKQXBWCYNUZOMDD-IZZNHLLZSA-N
XLogP4.67
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.63
LogP ≤ 54.67
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-(thiophene-2-carbonylamino)propanoate?
The IUPAC name of [(2S)-2-benzamido-3-phenylpropyl] (2R)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate (CID 127026229) is [(2S)-2-benzamido-3-phenylpropyl] (2R)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate.
What is the SMILES notation for [(2S)-2-benzamido-3-phenylpropyl] (2R)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate?
The canonical SMILES for [(2S)-2-benzamido-3-phenylpropyl] (2R)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate is O=C(N[C@H](COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1cccs1)Cc1ccccc1)c1ccccc1.
What is the InChIKey of [(2S)-2-benzamido-3-phenylpropyl] (2R)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate?
The InChIKey is KQXBWCYNUZOMDD-IZZNHLLZSA-N. The full InChI is InChI=1S/C30H28N2O4S/c33-28(24-15-8-3-9-16-24)31-25(19-22-11-4-1-5-12-22)21-36-30(35)26(20-23-13-6-2-7-14-23)32-29(34)27-17-10-18-37-27/h1-18,25-26H,19-21H2,(H,31,33)(H,32,34)/t25-,26+/m0/s1.
What are the key properties of [(2S)-2-benzamido-3-phenylpropyl] (2R)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate?
[(2S)-2-benzamido-3-phenylpropyl] (2R)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate has a molecular weight of 512.63 g/mol, XLogP of 4.67, 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-(thiophene-2-carbonylamino)propanoate is sourced from PubChem (CID 127026229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).