About ditert-butyl 4-[[5-[[6-(5-amino-2-pyridinyl)-3-pyridinyl]amino]-5-oxopentanoyl]amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate
ditert-butyl 4-[[5-[[6-(5-amino-2-pyridinyl)-3-pyridinyl]amino]-5-oxopentanoyl]amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate (PubChem CID 100969337) has the molecular formula C37H55N5O8
and a molecular weight of 697.87 g/mol. Its IUPAC name is ditert-butyl 4-[[5-[[6-(5-amino-2-pyridinyl)-3-pyridinyl]amino]-5-oxopentanoyl]amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate.
Molecular Properties
| Compound Name | ditert-butyl 4-[[5-[[6-(5-amino-2-pyridinyl)-3-pyridinyl]amino]-5-oxopentanoyl]amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate |
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| PubChem CID | 100969337 |
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| Molecular Formula | C37H55N5O8 |
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| Molecular Weight | 697.87 g/mol |
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| Exact Mass | 697.41 |
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| IUPAC Name | ditert-butyl 4-[[5-[[6-(5-amino-2-pyridinyl)-3-pyridinyl]amino]-5-oxopentanoyl]amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate |
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| SMILES | CC(C)(C)OC(=O)CCC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)NC(=O)CCCC(=O)Nc1ccc(-c2ccc(N)cn2)nc1 |
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| InChI | InChI=1S/C37H55N5O8/c1-34(2,3)48-31(45)17-20-37(21-18-32(46)49-35(4,5)6,22-19-33(47)50-36(7,8)9)42-30(44)12-10-11-29(43)41-26-14-16-28(40-24-26)27-15-13-25(38)23-39-27/h13-16,23-24H,10-12,17-22,38H2,1-9H3,(H,41,43)(H,42,44) |
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| InChIKey | GZVKIJXKTHZMGP-UHFFFAOYSA-N |
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| XLogP | 6.06 |
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| TPSA | 188.90 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 16 |
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| Heavy Atoms | 50 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 697.87 |
| LogP ≤ 5 | 6.06 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'} |
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Analyze ditert-butyl 4-[[5-[[6-(5-amino-2-pyridinyl)-3-pyridinyl]amino]-5-oxopentanoyl]amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate with MolForge
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Frequently Asked Questions
What is the IUPAC name of ditert-butyl 4-[[5-[[6-(5-amino-2-pyridinyl)-3-pyridinyl]amino]-5-oxopentanoyl]amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate?
The IUPAC name of ditert-butyl 4-[[5-[[6-(5-amino-2-pyridinyl)-3-pyridinyl]amino]-5-oxopentanoyl]amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate (CID 100969337) is ditert-butyl 4-[[5-[[6-(5-amino-2-pyridinyl)-3-pyridinyl]amino]-5-oxopentanoyl]amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate.
What is the SMILES notation for ditert-butyl 4-[[5-[[6-(5-amino-2-pyridinyl)-3-pyridinyl]amino]-5-oxopentanoyl]amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate?
The canonical SMILES for ditert-butyl 4-[[5-[[6-(5-amino-2-pyridinyl)-3-pyridinyl]amino]-5-oxopentanoyl]amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate is CC(C)(C)OC(=O)CCC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)NC(=O)CCCC(=O)Nc1ccc(-c2ccc(N)cn2)nc1.
What is the InChIKey of ditert-butyl 4-[[5-[[6-(5-amino-2-pyridinyl)-3-pyridinyl]amino]-5-oxopentanoyl]amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate?
The InChIKey is GZVKIJXKTHZMGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H55N5O8/c1-34(2,3)48-31(45)17-20-37(21-18-32(46)49-35(4,5)6,22-19-33(47)50-36(7,8)9)42-30(44)12-10-11-29(43)41-26-14-16-28(40-24-26)27-15-13-25(38)23-39-27/h13-16,23-24H,10-12,17-22,38H2,1-9H3,(H,41,43)(H,42,44).
What are the key properties of ditert-butyl 4-[[5-[[6-(5-amino-2-pyridinyl)-3-pyridinyl]amino]-5-oxopentanoyl]amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate?
ditert-butyl 4-[[5-[[6-(5-amino-2-pyridinyl)-3-pyridinyl]amino]-5-oxopentanoyl]amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate has a molecular weight of 697.87 g/mol, XLogP of 6.06, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 4-[[5-[[6-(5-amino-2-pyridinyl)-3-pyridinyl]amino]-5-oxopentanoyl]amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate is sourced from PubChem (CID 100969337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).