[2-[(2S)-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-methylpyrimidin-2-yl)amino]butanoyl]oxy-2-methylpropyl] (2S)-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-methylpyrimidin-2-yl)amino]butanoate
C54H82N12O6 — CID 156690251
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC[2-[(2S)-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-methylpyrimidin-2-yl)amino]butanoyl]oxy-2-methylpropyl] (2S)-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-methylpyrimidin-2-yl)amino]butanoate
SMILESCO[C@H](C)CN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](Nc1ncc(C)cn1)C(=O)OCC(C)(C)OC(=O)[C@H](CCN(CCCCc1ccc2c(n1)NCCC2)C[C@@H](C)OC)Nc1ncc(C)cn1
InChIInChI=1S/C54H82N12O6/c1-38-31-57-52(58-32-38)63-46(23-29-65(35-40(3)69-7)27-11-9-17-44-21-19-42-15-13-25-55-48(42)61-44)50(67)71-37-54(5,6)72-51(68)47(64-53-59-33-39(2)34-60-53)24-30-66(36-41(4)70-8)28-12-10-18-45-22-20-43-16-14-26-56-49(43)62-45/h19-22,31-34,40-41,46-47H,9-18,23-30,35-37H2,1-8H3,(H,55,61)(H,56,62)(H,57,58,63)(H,59,60,64)/t40-,41-,46+,47+/m1/s1
InChIKeyLMJSTKKHAQTJRI-YQHZIIIDSA-N
MW995.33 g/mol
LogP7.02
Rot. Bonds31
About [2-[(2S)-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-methylpyrimidin-2-yl)amino]butanoyl]oxy-2-methylpropyl] (2S)-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-methylpyrimidin-2-yl)amino]butanoate
[2-[(2S)-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-methylpyrimidin-2-yl)amino]butanoyl]oxy-2-methylpropyl] (2S)-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-methylpyrimidin-2-yl)amino]butanoate (PubChem CID 156690251) has the molecular formula C54H82N12O6 and a molecular weight of 995.33 g/mol. Its IUPAC name is [2-[(2S)-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-methylpyrimidin-2-yl)amino]butanoyl]oxy-2-methylpropyl] (2S)-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-methylpyrimidin-2-yl)amino]butanoate.
Molecular Properties
| Compound Name | [2-[(2S)-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-methylpyrimidin-2-yl)amino]butanoyl]oxy-2-methylpropyl] (2S)-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-methylpyrimidin-2-yl)amino]butanoate |
|---|---|
| PubChem CID | 156690251 |
| Molecular Formula | C54H82N12O6 |
| Molecular Weight | 995.33 g/mol |
| Exact Mass | 994.65 |
| IUPAC Name | [2-[(2S)-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-methylpyrimidin-2-yl)amino]butanoyl]oxy-2-methylpropyl] (2S)-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-methylpyrimidin-2-yl)amino]butanoate |
| SMILES | CO[C@H](C)CN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](Nc1ncc(C)cn1)C(=O)OCC(C)(C)OC(=O)[C@H](CCN(CCCCc1ccc2c(n1)NCCC2)C[C@@H](C)OC)Nc1ncc(C)cn1 |
| InChI | InChI=1S/C54H82N12O6/c1-38-31-57-52(58-32-38)63-46(23-29-65(35-40(3)69-7)27-11-9-17-44-21-19-42-15-13-25-55-48(42)61-44)50(67)71-37-54(5,6)72-51(68)47(64-53-59-33-39(2)34-60-53)24-30-66(36-41(4)70-8)28-12-10-18-45-22-20-43-16-14-26-56-49(43)62-45/h19-22,31-34,40-41,46-47H,9-18,23-30,35-37H2,1-8H3,(H,55,61)(H,56,62)(H,57,58,63)(H,59,60,64)/t40-,41-,46+,47+/m1/s1 |
| InChIKey | LMJSTKKHAQTJRI-YQHZIIIDSA-N |
| XLogP | 7.02 |
| TPSA | 203.00 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 18 |
| Rotatable Bonds | 31 |
| Heavy Atoms | 72 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 995.33 |
| LogP ≤ 5 | 7.02 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 18 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of [2-[(2S)-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-methylpyrimidin-2-yl)amino]butanoyl]oxy-2-methylpropyl] (2S)-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-methylpyrimidin-2-yl)amino]butanoate?
The IUPAC name of [2-[(2S)-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-methylpyrimidin-2-yl)amino]butanoyl]oxy-2-methylpropyl] (2S)-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-methylpyrimidin-2-yl)amino]butanoate (CID 156690251) is [2-[(2S)-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-methylpyrimidin-2-yl)amino]butanoyl]oxy-2-methylpropyl] (2S)-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-methylpyrimidin-2-yl)amino]butanoate.
What is the SMILES notation for [2-[(2S)-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-methylpyrimidin-2-yl)amino]butanoyl]oxy-2-methylpropyl] (2S)-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-methylpyrimidin-2-yl)amino]butanoate?
The canonical SMILES for [2-[(2S)-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-methylpyrimidin-2-yl)amino]butanoyl]oxy-2-methylpropyl] (2S)-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-methylpyrimidin-2-yl)amino]butanoate is CO[C@H](C)CN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](Nc1ncc(C)cn1)C(=O)OCC(C)(C)OC(=O)[C@H](CCN(CCCCc1ccc2c(n1)NCCC2)C[C@@H](C)OC)Nc1ncc(C)cn1.
What is the InChIKey of [2-[(2S)-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-methylpyrimidin-2-yl)amino]butanoyl]oxy-2-methylpropyl] (2S)-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-methylpyrimidin-2-yl)amino]butanoate?
The InChIKey is LMJSTKKHAQTJRI-YQHZIIIDSA-N. The full InChI is InChI=1S/C54H82N12O6/c1-38-31-57-52(58-32-38)63-46(23-29-65(35-40(3)69-7)27-11-9-17-44-21-19-42-15-13-25-55-48(42)61-44)50(67)71-37-54(5,6)72-51(68)47(64-53-59-33-39(2)34-60-53)24-30-66(36-41(4)70-8)28-12-10-18-45-22-20-43-16-14-26-56-49(43)62-45/h19-22,31-34,40-41,46-47H,9-18,23-30,35-37H2,1-8H3,(H,55,61)(H,56,62)(H,57,58,63)(H,59,60,64)/t40-,41-,46+,47+/m1/s1.
What are the key properties of [2-[(2S)-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-methylpyrimidin-2-yl)amino]butanoyl]oxy-2-methylpropyl] (2S)-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-methylpyrimidin-2-yl)amino]butanoate?
[2-[(2S)-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-methylpyrimidin-2-yl)amino]butanoyl]oxy-2-methylpropyl] (2S)-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-methylpyrimidin-2-yl)amino]butanoate has a molecular weight of 995.33 g/mol, XLogP of 7.02, 31 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2S)-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-methylpyrimidin-2-yl)amino]butanoyl]oxy-2-methylpropyl] (2S)-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-methylpyrimidin-2-yl)amino]butanoate is sourced from PubChem (CID 156690251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 156690251 — identifiers, structure, computed properties (public domain)
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