About (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-(3-hydroxypropoxy)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid
(4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-(3-hydroxypropoxy)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid (PubChem CID 45139402) has the molecular formula C29H38N4O8
and a molecular weight of 570.64 g/mol. Its IUPAC name is (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-(3-hydroxypropoxy)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid.
Molecular Properties
| Compound Name | (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-(3-hydroxypropoxy)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid |
|---|
| PubChem CID | 45139402 |
|---|
| Molecular Formula | C29H38N4O8 |
|---|
| Molecular Weight | 570.64 g/mol |
|---|
| Exact Mass | 570.27 |
|---|
| IUPAC Name | (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-(3-hydroxypropoxy)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid |
|---|
| SMILES | CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCCCO)cc(-c3ccccc3)n2)CC1 |
|---|
| InChI | InChI=1S/C29H38N4O8/c1-2-3-17-41-29(39)33-14-12-32(13-15-33)28(38)23(10-11-26(35)36)31-27(37)25-20-22(40-18-7-16-34)19-24(30-25)21-8-5-4-6-9-21/h4-6,8-9,19-20,23,34H,2-3,7,10-18H2,1H3,(H,31,37)(H,35,36)/t23-/m0/s1 |
|---|
| InChIKey | KNLKSDKIXOPILM-QHCPKHFHSA-N |
|---|
| XLogP | 2.55 |
|---|
| TPSA | 158.60 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 14 |
|---|
| Heavy Atoms | 41 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 570.64 |
| LogP ≤ 5 | 2.55 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Analyze (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-(3-hydroxypropoxy)-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-butoxycarbonylpiperazin-1-yl)-4-[[4-(3-hydroxypropoxy)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-(3-hydroxypropoxy)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid (CID 45139402) is (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-(3-hydroxypropoxy)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-(3-hydroxypropoxy)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-(3-hydroxypropoxy)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid is CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCCCO)cc(-c3ccccc3)n2)CC1.
What is the InChIKey of (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-(3-hydroxypropoxy)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid?
The InChIKey is KNLKSDKIXOPILM-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H38N4O8/c1-2-3-17-41-29(39)33-14-12-32(13-15-33)28(38)23(10-11-26(35)36)31-27(37)25-20-22(40-18-7-16-34)19-24(30-25)21-8-5-4-6-9-21/h4-6,8-9,19-20,23,34H,2-3,7,10-18H2,1H3,(H,31,37)(H,35,36)/t23-/m0/s1.
What are the key properties of (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-(3-hydroxypropoxy)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid?
(4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-(3-hydroxypropoxy)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid has a molecular weight of 570.64 g/mol, XLogP of 2.55, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-(3-hydroxypropoxy)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 45139402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).