Methyl 3-[2-[3-[4-[3-[[2-(5-methoxycarbonyl-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propylamino]-2-oxoacetyl]-1H-indole-5-carboxylate
C34H40N6O8 — CID 155519093
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACmethyl 3-[2-[3-[4-[3-[[2-(5-methoxycarbonyl-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propylamino]-2-oxoacetyl]-1H-indole-5-carboxylate
SMILESCOC(=O)c1ccc2[nH]cc(C(=O)C(=O)NCCCNCCCCNCCCNC(=O)C(=O)c3c[nH]c4ccc(C(=O)OC)cc34)c2c1
InChIInChI=1S/C34H40N6O8/c1-47-33(45)21-7-9-27-23(17-21)25(19-39-27)29(41)31(43)37-15-5-13-35-11-3-4-12-36-14-6-16-38-32(44)30(42)26-20-40-28-10-8-22(18-24(26)28)34(46)48-2/h7-10,17-20,35-36,39-40H,3-6,11-16H2,1-2H3,(H,37,43)(H,38,44)
InChIKeyCVKVWZYKYKLPON-UHFFFAOYSA-N
MW660.73 g/mol
LogP2.26
Rot. Bonds19
About Methyl 3-[2-[3-[4-[3-[[2-(5-methoxycarbonyl-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propylamino]-2-oxoacetyl]-1H-indole-5-carboxylate
Methyl 3-[2-[3-[4-[3-[[2-(5-methoxycarbonyl-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propylamino]-2-oxoacetyl]-1H-indole-5-carboxylate (PubChem CID 155519093) has the molecular formula C34H40N6O8 and a molecular weight of 660.73 g/mol. Its IUPAC name is methyl 3-[2-[3-[4-[3-[[2-(5-methoxycarbonyl-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propylamino]-2-oxoacetyl]-1H-indole-5-carboxylate.
Molecular Properties
| Compound Name | Methyl 3-[2-[3-[4-[3-[[2-(5-methoxycarbonyl-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propylamino]-2-oxoacetyl]-1H-indole-5-carboxylate |
|---|---|
| PubChem CID | 155519093 |
| Molecular Formula | C34H40N6O8 |
| Molecular Weight | 660.73 g/mol |
| Exact Mass | 660.29 |
| IUPAC Name | methyl 3-[2-[3-[4-[3-[[2-(5-methoxycarbonyl-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propylamino]-2-oxoacetyl]-1H-indole-5-carboxylate |
| SMILES | COC(=O)c1ccc2[nH]cc(C(=O)C(=O)NCCCNCCCCNCCCNC(=O)C(=O)c3c[nH]c4ccc(C(=O)OC)cc34)c2c1 |
| InChI | InChI=1S/C34H40N6O8/c1-47-33(45)21-7-9-27-23(17-21)25(19-39-27)29(41)31(43)37-15-5-13-35-11-3-4-12-36-14-6-16-38-32(44)30(42)26-20-40-28-10-8-22(18-24(26)28)34(46)48-2/h7-10,17-20,35-36,39-40H,3-6,11-16H2,1-2H3,(H,37,43)(H,38,44) |
| InChIKey | CVKVWZYKYKLPON-UHFFFAOYSA-N |
| XLogP | 2.26 |
| TPSA | 200.58 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 10 |
| Rotatable Bonds | 19 |
| Heavy Atoms | 48 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 660.73 |
| LogP ≤ 5 | 2.26 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of Methyl 3-[2-[3-[4-[3-[[2-(5-methoxycarbonyl-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propylamino]-2-oxoacetyl]-1H-indole-5-carboxylate?
The IUPAC name of Methyl 3-[2-[3-[4-[3-[[2-(5-methoxycarbonyl-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propylamino]-2-oxoacetyl]-1H-indole-5-carboxylate (CID 155519093) is methyl 3-[2-[3-[4-[3-[[2-(5-methoxycarbonyl-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propylamino]-2-oxoacetyl]-1H-indole-5-carboxylate.
What is the SMILES notation for Methyl 3-[2-[3-[4-[3-[[2-(5-methoxycarbonyl-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propylamino]-2-oxoacetyl]-1H-indole-5-carboxylate?
The canonical SMILES for Methyl 3-[2-[3-[4-[3-[[2-(5-methoxycarbonyl-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propylamino]-2-oxoacetyl]-1H-indole-5-carboxylate is COC(=O)c1ccc2[nH]cc(C(=O)C(=O)NCCCNCCCCNCCCNC(=O)C(=O)c3c[nH]c4ccc(C(=O)OC)cc34)c2c1.
What is the InChIKey of Methyl 3-[2-[3-[4-[3-[[2-(5-methoxycarbonyl-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propylamino]-2-oxoacetyl]-1H-indole-5-carboxylate?
The InChIKey is CVKVWZYKYKLPON-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N6O8/c1-47-33(45)21-7-9-27-23(17-21)25(19-39-27)29(41)31(43)37-15-5-13-35-11-3-4-12-36-14-6-16-38-32(44)30(42)26-20-40-28-10-8-22(18-24(26)28)34(46)48-2/h7-10,17-20,35-36,39-40H,3-6,11-16H2,1-2H3,(H,37,43)(H,38,44).
What are the key properties of Methyl 3-[2-[3-[4-[3-[[2-(5-methoxycarbonyl-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propylamino]-2-oxoacetyl]-1H-indole-5-carboxylate?
Methyl 3-[2-[3-[4-[3-[[2-(5-methoxycarbonyl-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propylamino]-2-oxoacetyl]-1H-indole-5-carboxylate has a molecular weight of 660.73 g/mol, XLogP of 2.26, 19 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl 3-[2-[3-[4-[3-[[2-(5-methoxycarbonyl-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propylamino]-2-oxoacetyl]-1H-indole-5-carboxylate is sourced from PubChem (CID 155519093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 155519093 — identifiers, structure, computed properties (public domain)
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