About 10-amino-N-[(2S)-1-[[(2S)-6-amino-1-(2-cyclohexylethylamino)-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]decanamide
10-amino-N-[(2S)-1-[[(2S)-6-amino-1-(2-cyclohexylethylamino)-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]decanamide (PubChem CID 78333407) has the molecular formula C27H53N5O4
and a molecular weight of 511.75 g/mol. Its IUPAC name is 10-amino-N-[(2S)-1-[[(2S)-6-amino-1-(2-cyclohexylethylamino)-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]decanamide.
Molecular Properties
| Compound Name | 10-amino-N-[(2S)-1-[[(2S)-6-amino-1-(2-cyclohexylethylamino)-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]decanamide |
|---|
| PubChem CID | 78333407 |
|---|
| Molecular Formula | C27H53N5O4 |
|---|
| Molecular Weight | 511.75 g/mol |
|---|
| Exact Mass | 511.41 |
|---|
| IUPAC Name | 10-amino-N-[(2S)-1-[[(2S)-6-amino-1-(2-cyclohexylethylamino)-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]decanamide |
|---|
| SMILES | NCCCCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCCC1CCCCC1 |
|---|
| InChI | InChI=1S/C27H53N5O4/c28-18-11-5-3-1-2-4-9-16-25(34)31-24(21-33)27(36)32-23(15-10-12-19-29)26(35)30-20-17-22-13-7-6-8-14-22/h22-24,33H,1-21,28-29H2,(H,30,35)(H,31,34)(H,32,36)/t23-,24-/m0/s1 |
|---|
| InChIKey | OVRFOVZVAWIPDE-ZEQRLZLVSA-N |
|---|
| XLogP | 2.24 |
|---|
| TPSA | 159.57 Ų |
|---|
| H-Bond Donors | 6 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 21 |
|---|
| Heavy Atoms | 36 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 511.75 |
| LogP ≤ 5 | 2.24 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Analyze 10-amino-N-[(2S)-1-[[(2S)-6-amino-1-(2-cyclohexylethylamino)-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]decanamide 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 10-amino-N-[(2S)-1-[[(2S)-6-amino-1-(2-cyclohexylethylamino)-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]decanamide?
The IUPAC name of 10-amino-N-[(2S)-1-[[(2S)-6-amino-1-(2-cyclohexylethylamino)-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]decanamide (CID 78333407) is 10-amino-N-[(2S)-1-[[(2S)-6-amino-1-(2-cyclohexylethylamino)-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]decanamide.
What is the SMILES notation for 10-amino-N-[(2S)-1-[[(2S)-6-amino-1-(2-cyclohexylethylamino)-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]decanamide?
The canonical SMILES for 10-amino-N-[(2S)-1-[[(2S)-6-amino-1-(2-cyclohexylethylamino)-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]decanamide is NCCCCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCCC1CCCCC1.
What is the InChIKey of 10-amino-N-[(2S)-1-[[(2S)-6-amino-1-(2-cyclohexylethylamino)-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]decanamide?
The InChIKey is OVRFOVZVAWIPDE-ZEQRLZLVSA-N. The full InChI is InChI=1S/C27H53N5O4/c28-18-11-5-3-1-2-4-9-16-25(34)31-24(21-33)27(36)32-23(15-10-12-19-29)26(35)30-20-17-22-13-7-6-8-14-22/h22-24,33H,1-21,28-29H2,(H,30,35)(H,31,34)(H,32,36)/t23-,24-/m0/s1.
What are the key properties of 10-amino-N-[(2S)-1-[[(2S)-6-amino-1-(2-cyclohexylethylamino)-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]decanamide?
10-amino-N-[(2S)-1-[[(2S)-6-amino-1-(2-cyclohexylethylamino)-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]decanamide has a molecular weight of 511.75 g/mol, XLogP of 2.24, 21 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-amino-N-[(2S)-1-[[(2S)-6-amino-1-(2-cyclohexylethylamino)-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]decanamide is sourced from PubChem (CID 78333407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).