About (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(3-hydroxy-3-methylbutyl)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(3-hydroxy-3-methylbutyl)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid (PubChem CID 24830277) has the molecular formula C29H38N4O7
and a molecular weight of 554.64 g/mol. Its IUPAC name is (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(3-hydroxy-3-methylbutyl)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid.
Molecular Properties
| Compound Name | (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(3-hydroxy-3-methylbutyl)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid |
|---|
| PubChem CID | 24830277 |
|---|
| Molecular Formula | C29H38N4O7 |
|---|
| Molecular Weight | 554.64 g/mol |
|---|
| Exact Mass | 554.27 |
|---|
| IUPAC Name | (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(3-hydroxy-3-methylbutyl)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid |
|---|
| SMILES | CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(CCC(C)(C)O)cc(-c3ccccc3)n2)CC1 |
|---|
| InChI | InChI=1S/C29H38N4O7/c1-4-40-28(38)33-16-14-32(15-17-33)27(37)22(10-11-25(34)35)31-26(36)24-19-20(12-13-29(2,3)39)18-23(30-24)21-8-6-5-7-9-21/h5-9,18-19,22,39H,4,10-17H2,1-3H3,(H,31,36)(H,34,35)/t22-/m0/s1 |
|---|
| InChIKey | GAFADFDCKOQSFX-QFIPXVFZSA-N |
|---|
| XLogP | 2.72 |
|---|
| TPSA | 149.37 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 11 |
|---|
| Heavy Atoms | 40 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 554.64 |
| LogP ≤ 5 | 2.72 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(3-hydroxy-3-methylbutyl)-6-phenylpyridine-2-carbonyl]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 (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(3-hydroxy-3-methylbutyl)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(3-hydroxy-3-methylbutyl)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid (CID 24830277) is (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(3-hydroxy-3-methylbutyl)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(3-hydroxy-3-methylbutyl)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(3-hydroxy-3-methylbutyl)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid is CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(CCC(C)(C)O)cc(-c3ccccc3)n2)CC1.
What is the InChIKey of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(3-hydroxy-3-methylbutyl)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid?
The InChIKey is GAFADFDCKOQSFX-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H38N4O7/c1-4-40-28(38)33-16-14-32(15-17-33)27(37)22(10-11-25(34)35)31-26(36)24-19-20(12-13-29(2,3)39)18-23(30-24)21-8-6-5-7-9-21/h5-9,18-19,22,39H,4,10-17H2,1-3H3,(H,31,36)(H,34,35)/t22-/m0/s1.
What are the key properties of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(3-hydroxy-3-methylbutyl)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid?
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(3-hydroxy-3-methylbutyl)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid has a molecular weight of 554.64 g/mol, XLogP of 2.72, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(3-hydroxy-3-methylbutyl)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 24830277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).