About (2S)-2-[[(1S)-1-carboxy-5-[4-[4-(3-fluoropropyl)triazol-1-yl]butylamino]pentyl]carbamoylamino]pentanedioic acid
(2S)-2-[[(1S)-1-carboxy-5-[4-[4-(3-fluoropropyl)triazol-1-yl]butylamino]pentyl]carbamoylamino]pentanedioic acid (PubChem CID 71271738) has the molecular formula C21H35FN6O7
and a molecular weight of 502.54 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-carboxy-5-[4-[4-(3-fluoropropyl)triazol-1-yl]butylamino]pentyl]carbamoylamino]pentanedioic acid.
Molecular Properties
| Compound Name | (2S)-2-[[(1S)-1-carboxy-5-[4-[4-(3-fluoropropyl)triazol-1-yl]butylamino]pentyl]carbamoylamino]pentanedioic acid |
|---|
| PubChem CID | 71271738 |
|---|
| Molecular Formula | C21H35FN6O7 |
|---|
| Molecular Weight | 502.54 g/mol |
|---|
| Exact Mass | 502.26 |
|---|
| IUPAC Name | (2S)-2-[[(1S)-1-carboxy-5-[4-[4-(3-fluoropropyl)triazol-1-yl]butylamino]pentyl]carbamoylamino]pentanedioic acid |
|---|
| SMILES | O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNCCCCn1cc(CCCF)nn1)C(=O)O)C(=O)O |
|---|
| InChI | InChI=1S/C21H35FN6O7/c22-10-5-6-15-14-28(27-26-15)13-4-3-12-23-11-2-1-7-16(19(31)32)24-21(35)25-17(20(33)34)8-9-18(29)30/h14,16-17,23H,1-13H2,(H,29,30)(H,31,32)(H,33,34)(H2,24,25,35)/t16-,17-/m0/s1 |
|---|
| InChIKey | OQRJJTAXUPYGJB-IRXDYDNUSA-N |
|---|
| XLogP | 0.79 |
|---|
| TPSA | 195.77 Ų |
|---|
| H-Bond Donors | 6 |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 20 |
|---|
| Heavy Atoms | 35 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 502.54 |
| LogP ≤ 5 | 0.79 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Analyze (2S)-2-[[(1S)-1-carboxy-5-[4-[4-(3-fluoropropyl)triazol-1-yl]butylamino]pentyl]carbamoylamino]pentanedioic 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)-2-[[(1S)-1-carboxy-5-[4-[4-(3-fluoropropyl)triazol-1-yl]butylamino]pentyl]carbamoylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(1S)-1-carboxy-5-[4-[4-(3-fluoropropyl)triazol-1-yl]butylamino]pentyl]carbamoylamino]pentanedioic acid (CID 71271738) is (2S)-2-[[(1S)-1-carboxy-5-[4-[4-(3-fluoropropyl)triazol-1-yl]butylamino]pentyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(1S)-1-carboxy-5-[4-[4-(3-fluoropropyl)triazol-1-yl]butylamino]pentyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(1S)-1-carboxy-5-[4-[4-(3-fluoropropyl)triazol-1-yl]butylamino]pentyl]carbamoylamino]pentanedioic acid is O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNCCCCn1cc(CCCF)nn1)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(1S)-1-carboxy-5-[4-[4-(3-fluoropropyl)triazol-1-yl]butylamino]pentyl]carbamoylamino]pentanedioic acid?
The InChIKey is OQRJJTAXUPYGJB-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H35FN6O7/c22-10-5-6-15-14-28(27-26-15)13-4-3-12-23-11-2-1-7-16(19(31)32)24-21(35)25-17(20(33)34)8-9-18(29)30/h14,16-17,23H,1-13H2,(H,29,30)(H,31,32)(H,33,34)(H2,24,25,35)/t16-,17-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-1-carboxy-5-[4-[4-(3-fluoropropyl)triazol-1-yl]butylamino]pentyl]carbamoylamino]pentanedioic acid?
(2S)-2-[[(1S)-1-carboxy-5-[4-[4-(3-fluoropropyl)triazol-1-yl]butylamino]pentyl]carbamoylamino]pentanedioic acid has a molecular weight of 502.54 g/mol, XLogP of 0.79, 20 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-1-carboxy-5-[4-[4-(3-fluoropropyl)triazol-1-yl]butylamino]pentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 71271738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).