About (2S)-2-[[amino-[2-[2-aminoethyl-[2-(2-aminoethylamino)ethyl]amino]-2-oxoethyl]carbamoyl]amino]-4-phenyl-N-quinolin-3-ylbutanamide
(2S)-2-[[amino-[2-[2-aminoethyl-[2-(2-aminoethylamino)ethyl]amino]-2-oxoethyl]carbamoyl]amino]-4-phenyl-N-quinolin-3-ylbutanamide (PubChem CID 69283443) has the molecular formula C28H39N9O3
and a molecular weight of 549.68 g/mol. Its IUPAC name is (2S)-2-[[amino-[2-[2-aminoethyl-[2-(2-aminoethylamino)ethyl]amino]-2-oxoethyl]carbamoyl]amino]-4-phenyl-N-quinolin-3-ylbutanamide.
Molecular Properties
| Compound Name | (2S)-2-[[amino-[2-[2-aminoethyl-[2-(2-aminoethylamino)ethyl]amino]-2-oxoethyl]carbamoyl]amino]-4-phenyl-N-quinolin-3-ylbutanamide |
|---|
| PubChem CID | 69283443 |
|---|
| Molecular Formula | C28H39N9O3 |
|---|
| Molecular Weight | 549.68 g/mol |
|---|
| Exact Mass | 549.32 |
|---|
| IUPAC Name | (2S)-2-[[amino-[2-[2-aminoethyl-[2-(2-aminoethylamino)ethyl]amino]-2-oxoethyl]carbamoyl]amino]-4-phenyl-N-quinolin-3-ylbutanamide |
|---|
| SMILES | NCCNCCN(CCN)C(=O)CN(N)C(=O)N[C@@H](CCc1ccccc1)C(=O)Nc1cnc2ccccc2c1 |
|---|
| InChI | InChI=1S/C28H39N9O3/c29-12-14-32-15-17-36(16-13-30)26(38)20-37(31)28(40)35-25(11-10-21-6-2-1-3-7-21)27(39)34-23-18-22-8-4-5-9-24(22)33-19-23/h1-9,18-19,25,32H,10-17,20,29-31H2,(H,34,39)(H,35,40)/t25-/m0/s1 |
|---|
| InChIKey | YKAHCRXCZIVIJW-VWLOTQADSA-N |
|---|
| XLogP | 0.40 |
|---|
| TPSA | 184.73 Ų |
|---|
| H-Bond Donors | 6 |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 15 |
|---|
| Heavy Atoms | 40 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 549.68 |
| LogP ≤ 5 | 0.40 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
|---|
Analyze (2S)-2-[[amino-[2-[2-aminoethyl-[2-(2-aminoethylamino)ethyl]amino]-2-oxoethyl]carbamoyl]amino]-4-phenyl-N-quinolin-3-ylbutanamide 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)-2-[[amino-[2-[2-aminoethyl-[2-(2-aminoethylamino)ethyl]amino]-2-oxoethyl]carbamoyl]amino]-4-phenyl-N-quinolin-3-ylbutanamide?
The IUPAC name of (2S)-2-[[amino-[2-[2-aminoethyl-[2-(2-aminoethylamino)ethyl]amino]-2-oxoethyl]carbamoyl]amino]-4-phenyl-N-quinolin-3-ylbutanamide (CID 69283443) is (2S)-2-[[amino-[2-[2-aminoethyl-[2-(2-aminoethylamino)ethyl]amino]-2-oxoethyl]carbamoyl]amino]-4-phenyl-N-quinolin-3-ylbutanamide.
What is the SMILES notation for (2S)-2-[[amino-[2-[2-aminoethyl-[2-(2-aminoethylamino)ethyl]amino]-2-oxoethyl]carbamoyl]amino]-4-phenyl-N-quinolin-3-ylbutanamide?
The canonical SMILES for (2S)-2-[[amino-[2-[2-aminoethyl-[2-(2-aminoethylamino)ethyl]amino]-2-oxoethyl]carbamoyl]amino]-4-phenyl-N-quinolin-3-ylbutanamide is NCCNCCN(CCN)C(=O)CN(N)C(=O)N[C@@H](CCc1ccccc1)C(=O)Nc1cnc2ccccc2c1.
What is the InChIKey of (2S)-2-[[amino-[2-[2-aminoethyl-[2-(2-aminoethylamino)ethyl]amino]-2-oxoethyl]carbamoyl]amino]-4-phenyl-N-quinolin-3-ylbutanamide?
The InChIKey is YKAHCRXCZIVIJW-VWLOTQADSA-N. The full InChI is InChI=1S/C28H39N9O3/c29-12-14-32-15-17-36(16-13-30)26(38)20-37(31)28(40)35-25(11-10-21-6-2-1-3-7-21)27(39)34-23-18-22-8-4-5-9-24(22)33-19-23/h1-9,18-19,25,32H,10-17,20,29-31H2,(H,34,39)(H,35,40)/t25-/m0/s1.
What are the key properties of (2S)-2-[[amino-[2-[2-aminoethyl-[2-(2-aminoethylamino)ethyl]amino]-2-oxoethyl]carbamoyl]amino]-4-phenyl-N-quinolin-3-ylbutanamide?
(2S)-2-[[amino-[2-[2-aminoethyl-[2-(2-aminoethylamino)ethyl]amino]-2-oxoethyl]carbamoyl]amino]-4-phenyl-N-quinolin-3-ylbutanamide has a molecular weight of 549.68 g/mol, XLogP of 0.40, 15 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[amino-[2-[2-aminoethyl-[2-(2-aminoethylamino)ethyl]amino]-2-oxoethyl]carbamoyl]amino]-4-phenyl-N-quinolin-3-ylbutanamide is sourced from PubChem (CID 69283443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).