About (2S)-5-amino-2-[[4-(5-formylthiophen-2-yl)benzoyl]-(2-methyl-1-phenylpropan-2-yl)amino]-5-oxopentanoic acid
(2S)-5-amino-2-[[4-(5-formylthiophen-2-yl)benzoyl]-(2-methyl-1-phenylpropan-2-yl)amino]-5-oxopentanoic acid (PubChem CID 87359834) has the molecular formula C27H28N2O5S
and a molecular weight of 492.60 g/mol. Its IUPAC name is (2S)-5-amino-2-[[4-(5-formylthiophen-2-yl)benzoyl]-(2-methyl-1-phenylpropan-2-yl)amino]-5-oxopentanoic acid.
Molecular Properties
| Compound Name | (2S)-5-amino-2-[[4-(5-formylthiophen-2-yl)benzoyl]-(2-methyl-1-phenylpropan-2-yl)amino]-5-oxopentanoic acid |
|---|
| PubChem CID | 87359834 |
|---|
| Molecular Formula | C27H28N2O5S |
|---|
| Molecular Weight | 492.60 g/mol |
|---|
| Exact Mass | 492.17 |
|---|
| IUPAC Name | (2S)-5-amino-2-[[4-(5-formylthiophen-2-yl)benzoyl]-(2-methyl-1-phenylpropan-2-yl)amino]-5-oxopentanoic acid |
|---|
| SMILES | CC(C)(Cc1ccccc1)N(C(=O)c1ccc(-c2ccc(C=O)s2)cc1)[C@@H](CCC(N)=O)C(=O)O |
|---|
| InChI | InChI=1S/C27H28N2O5S/c1-27(2,16-18-6-4-3-5-7-18)29(22(26(33)34)13-15-24(28)31)25(32)20-10-8-19(9-11-20)23-14-12-21(17-30)35-23/h3-12,14,17,22H,13,15-16H2,1-2H3,(H2,28,31)(H,33,34)/t22-/m0/s1 |
|---|
| InChIKey | PUOVVADZFVHSBM-QFIPXVFZSA-N |
|---|
| XLogP | 4.41 |
|---|
| TPSA | 117.77 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 11 |
|---|
| Heavy Atoms | 35 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 492.60 |
| LogP ≤ 5 | 4.41 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'} |
|---|
Analyze (2S)-5-amino-2-[[4-(5-formylthiophen-2-yl)benzoyl]-(2-methyl-1-phenylpropan-2-yl)amino]-5-oxopentanoic acid with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of (2S)-5-amino-2-[[4-(5-formylthiophen-2-yl)benzoyl]-(2-methyl-1-phenylpropan-2-yl)amino]-5-oxopentanoic acid?
The IUPAC name of (2S)-5-amino-2-[[4-(5-formylthiophen-2-yl)benzoyl]-(2-methyl-1-phenylpropan-2-yl)amino]-5-oxopentanoic acid (CID 87359834) is (2S)-5-amino-2-[[4-(5-formylthiophen-2-yl)benzoyl]-(2-methyl-1-phenylpropan-2-yl)amino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-amino-2-[[4-(5-formylthiophen-2-yl)benzoyl]-(2-methyl-1-phenylpropan-2-yl)amino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-amino-2-[[4-(5-formylthiophen-2-yl)benzoyl]-(2-methyl-1-phenylpropan-2-yl)amino]-5-oxopentanoic acid is CC(C)(Cc1ccccc1)N(C(=O)c1ccc(-c2ccc(C=O)s2)cc1)[C@@H](CCC(N)=O)C(=O)O.
What is the InChIKey of (2S)-5-amino-2-[[4-(5-formylthiophen-2-yl)benzoyl]-(2-methyl-1-phenylpropan-2-yl)amino]-5-oxopentanoic acid?
The InChIKey is PUOVVADZFVHSBM-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H28N2O5S/c1-27(2,16-18-6-4-3-5-7-18)29(22(26(33)34)13-15-24(28)31)25(32)20-10-8-19(9-11-20)23-14-12-21(17-30)35-23/h3-12,14,17,22H,13,15-16H2,1-2H3,(H2,28,31)(H,33,34)/t22-/m0/s1.
What are the key properties of (2S)-5-amino-2-[[4-(5-formylthiophen-2-yl)benzoyl]-(2-methyl-1-phenylpropan-2-yl)amino]-5-oxopentanoic acid?
(2S)-5-amino-2-[[4-(5-formylthiophen-2-yl)benzoyl]-(2-methyl-1-phenylpropan-2-yl)amino]-5-oxopentanoic acid has a molecular weight of 492.60 g/mol, XLogP of 4.41, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-2-[[4-(5-formylthiophen-2-yl)benzoyl]-(2-methyl-1-phenylpropan-2-yl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 87359834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).