[(2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-3-phenylpropyl] benzoate

C32H30N2O4 — CID 102153907

IUPAC[(2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-3-phenylpropyl] benzoate
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H](COC(=O)c1ccccc1)Cc1ccccc1)c1ccccc1
InChIInChI=1S/C32H30N2O4/c35-30(26-17-9-3-10-18-26)34-29(22-25-15-7-2-8-16-25)31(36)33-28(21-24-13-5-1-6-14-24)23-38-32(37)27-19-11-4-12-20-27/h1-20,28-29H,21-23H2,(H,33,36)(H,34,35)/t28-,29-/m0/s1
InChIKeyWJJGUIYRXBJSMQ-VMPREFPWSA-N
MW506.60 g/mol
LogP4.61
Rot. Bonds11

About [(2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-3-phenylpropyl] benzoate

[(2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-3-phenylpropyl] benzoate (PubChem CID 102153907) has the molecular formula C32H30N2O4 and a molecular weight of 506.60 g/mol. Its IUPAC name is [(2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-3-phenylpropyl] benzoate.

Molecular Properties

Compound Name[(2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-3-phenylpropyl] benzoate
PubChem CID102153907
Molecular FormulaC32H30N2O4
Molecular Weight506.60 g/mol
Exact Mass506.22
IUPAC Name[(2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-3-phenylpropyl] benzoate
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H](COC(=O)c1ccccc1)Cc1ccccc1)c1ccccc1
InChIInChI=1S/C32H30N2O4/c35-30(26-17-9-3-10-18-26)34-29(22-25-15-7-2-8-16-25)31(36)33-28(21-24-13-5-1-6-14-24)23-38-32(37)27-19-11-4-12-20-27/h1-20,28-29H,21-23H2,(H,33,36)(H,34,35)/t28-,29-/m0/s1
InChIKeyWJJGUIYRXBJSMQ-VMPREFPWSA-N
XLogP4.61
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.60
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-3-phenylpropyl] benzoate?
The IUPAC name of [(2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-3-phenylpropyl] benzoate (CID 102153907) is [(2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-3-phenylpropyl] benzoate.
What is the SMILES notation for [(2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-3-phenylpropyl] benzoate?
The canonical SMILES for [(2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-3-phenylpropyl] benzoate is O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H](COC(=O)c1ccccc1)Cc1ccccc1)c1ccccc1.
What is the InChIKey of [(2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-3-phenylpropyl] benzoate?
The InChIKey is WJJGUIYRXBJSMQ-VMPREFPWSA-N. The full InChI is InChI=1S/C32H30N2O4/c35-30(26-17-9-3-10-18-26)34-29(22-25-15-7-2-8-16-25)31(36)33-28(21-24-13-5-1-6-14-24)23-38-32(37)27-19-11-4-12-20-27/h1-20,28-29H,21-23H2,(H,33,36)(H,34,35)/t28-,29-/m0/s1.
What are the key properties of [(2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-3-phenylpropyl] benzoate?
[(2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-3-phenylpropyl] benzoate has a molecular weight of 506.60 g/mol, XLogP of 4.61, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-3-phenylpropyl] benzoate is sourced from PubChem (CID 102153907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).