[(2R)-2-[[[(2S)-2-benzamido-3-phenylpropanoyl]amino]methyl]-3-phenylpropyl] acetate

C28H30N2O4 — CID 5321123

IUPAC[(2R)-2-[[[(2S)-2-benzamido-3-phenylpropanoyl]amino]methyl]-3-phenylpropyl] acetate
SMILESCC(=O)OC[C@@H](CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)Cc1ccccc1
InChIInChI=1S/C28H30N2O4/c1-21(31)34-20-24(17-22-11-5-2-6-12-22)19-29-28(33)26(18-23-13-7-3-8-14-23)30-27(32)25-15-9-4-10-16-25/h2-16,24,26H,17-20H2,1H3,(H,29,33)(H,30,32)/t24-,26+/m1/s1
InChIKeyAZLMMOOHDUSWNU-RSXGOPAZSA-N
MW458.56 g/mol
LogP3.57
Rot. Bonds11

About [(2R)-2-[[[(2S)-2-benzamido-3-phenylpropanoyl]amino]methyl]-3-phenylpropyl] acetate

[(2R)-2-[[[(2S)-2-benzamido-3-phenylpropanoyl]amino]methyl]-3-phenylpropyl] acetate (PubChem CID 5321123) has the molecular formula C28H30N2O4 and a molecular weight of 458.56 g/mol. Its IUPAC name is [(2R)-2-[[[(2S)-2-benzamido-3-phenylpropanoyl]amino]methyl]-3-phenylpropyl] acetate.

Molecular Properties

Compound Name[(2R)-2-[[[(2S)-2-benzamido-3-phenylpropanoyl]amino]methyl]-3-phenylpropyl] acetate
PubChem CID5321123
Molecular FormulaC28H30N2O4
Molecular Weight458.56 g/mol
Exact Mass458.22
IUPAC Name[(2R)-2-[[[(2S)-2-benzamido-3-phenylpropanoyl]amino]methyl]-3-phenylpropyl] acetate
SMILESCC(=O)OC[C@@H](CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)Cc1ccccc1
InChIInChI=1S/C28H30N2O4/c1-21(31)34-20-24(17-22-11-5-2-6-12-22)19-29-28(33)26(18-23-13-7-3-8-14-23)30-27(32)25-15-9-4-10-16-25/h2-16,24,26H,17-20H2,1H3,(H,29,33)(H,30,32)/t24-,26+/m1/s1
InChIKeyAZLMMOOHDUSWNU-RSXGOPAZSA-N
XLogP3.57
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(2R)-2-[[[(2S)-2-benzamido-3-phenylpropanoyl]amino]methyl]-3-phenylpropyl] acetate with MolForge

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Related Compounds

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CID 9832120
Asperphenamate
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l-Phenylalanine-, N-(p-toluoyl)-, methyl ester
CID 531438
N-[(2S)-3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]benzamide
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N-(1-Ethoxy-1-oxo-3-phenylpropan-2-yl)benzenecarboximidic acid
CID 209394
N-benzoyl-phenylalanine methyl ester
CID 569674
Bz-DAVD-phenylpropyl ketone
CID 9895375
Peptidyl alpha-Ketoester, 1c
CID 24901430
H-mCpa-ala-Gly-Phe-leu-OH
CID 44439875
H-mCpa-Gly-Gly-Phe-Leu-OH
CID 44439879
{(S)-1-[(S)-1-((S)-2-Benzoylamino-1-formyl-ethylcarbamoyl)-2-phenyl-ethylcarbamoyl]-3-methyl-butyl}-carbamic acid benzyl ester
CID 516005

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[[[(2S)-2-benzamido-3-phenylpropanoyl]amino]methyl]-3-phenylpropyl] acetate?
The IUPAC name of [(2R)-2-[[[(2S)-2-benzamido-3-phenylpropanoyl]amino]methyl]-3-phenylpropyl] acetate (CID 5321123) is [(2R)-2-[[[(2S)-2-benzamido-3-phenylpropanoyl]amino]methyl]-3-phenylpropyl] acetate.
What is the SMILES notation for [(2R)-2-[[[(2S)-2-benzamido-3-phenylpropanoyl]amino]methyl]-3-phenylpropyl] acetate?
The canonical SMILES for [(2R)-2-[[[(2S)-2-benzamido-3-phenylpropanoyl]amino]methyl]-3-phenylpropyl] acetate is CC(=O)OC[C@@H](CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)Cc1ccccc1.
What is the InChIKey of [(2R)-2-[[[(2S)-2-benzamido-3-phenylpropanoyl]amino]methyl]-3-phenylpropyl] acetate?
The InChIKey is AZLMMOOHDUSWNU-RSXGOPAZSA-N. The full InChI is InChI=1S/C28H30N2O4/c1-21(31)34-20-24(17-22-11-5-2-6-12-22)19-29-28(33)26(18-23-13-7-3-8-14-23)30-27(32)25-15-9-4-10-16-25/h2-16,24,26H,17-20H2,1H3,(H,29,33)(H,30,32)/t24-,26+/m1/s1.
What are the key properties of [(2R)-2-[[[(2S)-2-benzamido-3-phenylpropanoyl]amino]methyl]-3-phenylpropyl] acetate?
[(2R)-2-[[[(2S)-2-benzamido-3-phenylpropanoyl]amino]methyl]-3-phenylpropyl] acetate has a molecular weight of 458.56 g/mol, XLogP of 3.57, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[[[(2S)-2-benzamido-3-phenylpropanoyl]amino]methyl]-3-phenylpropyl] acetate is sourced from PubChem (CID 5321123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).