N-[1-[4-[5-methyl-4-[4-[5-[5-methyl-2-[4-[[3-phenyl-2-[[6-(6-pyridin-2-yl-2-pyridinyl)pyridine-3-carbonyl]amino]propanoyl]amino]phenyl]-1,3-thiazol-4-yl]-2-phenyl-1,3-thiazol-4-yl]-2-phenyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]anilino]-1-oxo-3-phenylpropan-2-yl]-6-(6-pyridin-2-yl-2-pyridinyl)pyridine-3-carboxamide
C88H64N14O4S4 — CID 177453757
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACN-[1-[4-[5-methyl-4-[4-[5-[5-methyl-2-[4-[[3-phenyl-2-[[6-(6-pyridin-2-yl-2-pyridinyl)pyridine-3-carbonyl]amino]propanoyl]amino]phenyl]-1,3-thiazol-4-yl]-2-phenyl-1,3-thiazol-4-yl]-2-phenyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]anilino]-1-oxo-3-phenylpropan-2-yl]-6-(6-pyridin-2-yl-2-pyridinyl)pyridine-3-carboxamide
SMILESCc1sc(-c2ccc(NC(=O)C(Cc3ccccc3)NC(=O)c3ccc(-c4cccc(-c5ccccn5)n4)nc3)cc2)nc1-c1sc(-c2ccccc2)nc1-c1nc(-c2ccccc2)sc1-c1nc(-c2ccc(NC(=O)C(Cc3ccccc3)NC(=O)c3ccc(-c4cccc(-c5ccccn5)n4)nc3)cc2)sc1C
InChIInChI=1S/C88H64N14O4S4/c1-53-75(99-85(107-53)59-35-41-63(42-36-59)93-83(105)73(49-55-21-7-3-8-22-55)97-81(103)61-39-45-67(91-51-61)71-33-19-31-69(95-71)65-29-15-17-47-89-65)79-77(101-87(109-79)57-25-11-5-12-26-57)78-80(110-88(102-78)58-27-13-6-14-28-58)76-54(2)108-86(100-76)60-37-43-64(44-38-60)94-84(106)74(50-56-23-9-4-10-24-56)98-82(104)62-40-46-68(92-52-62)72-34-20-32-70(96-72)66-30-16-18-48-90-66/h3-48,51-52,73-74H,49-50H2,1-2H3,(H,93,105)(H,94,106)(H,97,103)(H,98,104)
InChIKeyVPGXXZIXSVEJGA-UHFFFAOYSA-N
MW1509.84 g/mol
LogP18.80
Rot. Bonds23
About N-[1-[4-[5-methyl-4-[4-[5-[5-methyl-2-[4-[[3-phenyl-2-[[6-(6-pyridin-2-yl-2-pyridinyl)pyridine-3-carbonyl]amino]propanoyl]amino]phenyl]-1,3-thiazol-4-yl]-2-phenyl-1,3-thiazol-4-yl]-2-phenyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]anilino]-1-oxo-3-phenylpropan-2-yl]-6-(6-pyridin-2-yl-2-pyridinyl)pyridine-3-carboxamide
N-[1-[4-[5-methyl-4-[4-[5-[5-methyl-2-[4-[[3-phenyl-2-[[6-(6-pyridin-2-yl-2-pyridinyl)pyridine-3-carbonyl]amino]propanoyl]amino]phenyl]-1,3-thiazol-4-yl]-2-phenyl-1,3-thiazol-4-yl]-2-phenyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]anilino]-1-oxo-3-phenylpropan-2-yl]-6-(6-pyridin-2-yl-2-pyridinyl)pyridine-3-carboxamide (PubChem CID 177453757) has the molecular formula C88H64N14O4S4 and a molecular weight of 1509.84 g/mol. Its IUPAC name is N-[1-[4-[5-methyl-4-[4-[5-[5-methyl-2-[4-[[3-phenyl-2-[[6-(6-pyridin-2-yl-2-pyridinyl)pyridine-3-carbonyl]amino]propanoyl]amino]phenyl]-1,3-thiazol-4-yl]-2-phenyl-1,3-thiazol-4-yl]-2-phenyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]anilino]-1-oxo-3-phenylpropan-2-yl]-6-(6-pyridin-2-yl-2-pyridinyl)pyridine-3-carboxamide.
Molecular Properties
| Compound Name | N-[1-[4-[5-methyl-4-[4-[5-[5-methyl-2-[4-[[3-phenyl-2-[[6-(6-pyridin-2-yl-2-pyridinyl)pyridine-3-carbonyl]amino]propanoyl]amino]phenyl]-1,3-thiazol-4-yl]-2-phenyl-1,3-thiazol-4-yl]-2-phenyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]anilino]-1-oxo-3-phenylpropan-2-yl]-6-(6-pyridin-2-yl-2-pyridinyl)pyridine-3-carboxamide |
|---|---|
| PubChem CID | 177453757 |
| Molecular Formula | C88H64N14O4S4 |
| Molecular Weight | 1509.84 g/mol |
| Exact Mass | 1508.41 |
| IUPAC Name | N-[1-[4-[5-methyl-4-[4-[5-[5-methyl-2-[4-[[3-phenyl-2-[[6-(6-pyridin-2-yl-2-pyridinyl)pyridine-3-carbonyl]amino]propanoyl]amino]phenyl]-1,3-thiazol-4-yl]-2-phenyl-1,3-thiazol-4-yl]-2-phenyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]anilino]-1-oxo-3-phenylpropan-2-yl]-6-(6-pyridin-2-yl-2-pyridinyl)pyridine-3-carboxamide |
| SMILES | Cc1sc(-c2ccc(NC(=O)C(Cc3ccccc3)NC(=O)c3ccc(-c4cccc(-c5ccccn5)n4)nc3)cc2)nc1-c1sc(-c2ccccc2)nc1-c1nc(-c2ccccc2)sc1-c1nc(-c2ccc(NC(=O)C(Cc3ccccc3)NC(=O)c3ccc(-c4cccc(-c5ccccn5)n4)nc3)cc2)sc1C |
| InChI | InChI=1S/C88H64N14O4S4/c1-53-75(99-85(107-53)59-35-41-63(42-36-59)93-83(105)73(49-55-21-7-3-8-22-55)97-81(103)61-39-45-67(91-51-61)71-33-19-31-69(95-71)65-29-15-17-47-89-65)79-77(101-87(109-79)57-25-11-5-12-26-57)78-80(110-88(102-78)58-27-13-6-14-28-58)76-54(2)108-86(100-76)60-37-43-64(44-38-60)94-84(106)74(50-56-23-9-4-10-24-56)98-82(104)62-40-46-68(92-52-62)72-34-20-32-70(96-72)66-30-16-18-48-90-66/h3-48,51-52,73-74H,49-50H2,1-2H3,(H,93,105)(H,94,106)(H,97,103)(H,98,104) |
| InChIKey | VPGXXZIXSVEJGA-UHFFFAOYSA-N |
| XLogP | 18.80 |
| TPSA | 245.30 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 18 |
| Rotatable Bonds | 23 |
| Heavy Atoms | 110 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1509.84 |
| LogP ≤ 5 | 18.80 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 18 |
Frequently Asked Questions
What is the IUPAC name of N-[1-[4-[5-methyl-4-[4-[5-[5-methyl-2-[4-[[3-phenyl-2-[[6-(6-pyridin-2-yl-2-pyridinyl)pyridine-3-carbonyl]amino]propanoyl]amino]phenyl]-1,3-thiazol-4-yl]-2-phenyl-1,3-thiazol-4-yl]-2-phenyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]anilino]-1-oxo-3-phenylpropan-2-yl]-6-(6-pyridin-2-yl-2-pyridinyl)pyridine-3-carboxamide?
The IUPAC name of N-[1-[4-[5-methyl-4-[4-[5-[5-methyl-2-[4-[[3-phenyl-2-[[6-(6-pyridin-2-yl-2-pyridinyl)pyridine-3-carbonyl]amino]propanoyl]amino]phenyl]-1,3-thiazol-4-yl]-2-phenyl-1,3-thiazol-4-yl]-2-phenyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]anilino]-1-oxo-3-phenylpropan-2-yl]-6-(6-pyridin-2-yl-2-pyridinyl)pyridine-3-carboxamide (CID 177453757) is N-[1-[4-[5-methyl-4-[4-[5-[5-methyl-2-[4-[[3-phenyl-2-[[6-(6-pyridin-2-yl-2-pyridinyl)pyridine-3-carbonyl]amino]propanoyl]amino]phenyl]-1,3-thiazol-4-yl]-2-phenyl-1,3-thiazol-4-yl]-2-phenyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]anilino]-1-oxo-3-phenylpropan-2-yl]-6-(6-pyridin-2-yl-2-pyridinyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[1-[4-[5-methyl-4-[4-[5-[5-methyl-2-[4-[[3-phenyl-2-[[6-(6-pyridin-2-yl-2-pyridinyl)pyridine-3-carbonyl]amino]propanoyl]amino]phenyl]-1,3-thiazol-4-yl]-2-phenyl-1,3-thiazol-4-yl]-2-phenyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]anilino]-1-oxo-3-phenylpropan-2-yl]-6-(6-pyridin-2-yl-2-pyridinyl)pyridine-3-carboxamide?
The canonical SMILES for N-[1-[4-[5-methyl-4-[4-[5-[5-methyl-2-[4-[[3-phenyl-2-[[6-(6-pyridin-2-yl-2-pyridinyl)pyridine-3-carbonyl]amino]propanoyl]amino]phenyl]-1,3-thiazol-4-yl]-2-phenyl-1,3-thiazol-4-yl]-2-phenyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]anilino]-1-oxo-3-phenylpropan-2-yl]-6-(6-pyridin-2-yl-2-pyridinyl)pyridine-3-carboxamide is Cc1sc(-c2ccc(NC(=O)C(Cc3ccccc3)NC(=O)c3ccc(-c4cccc(-c5ccccn5)n4)nc3)cc2)nc1-c1sc(-c2ccccc2)nc1-c1nc(-c2ccccc2)sc1-c1nc(-c2ccc(NC(=O)C(Cc3ccccc3)NC(=O)c3ccc(-c4cccc(-c5ccccn5)n4)nc3)cc2)sc1C.
What is the InChIKey of N-[1-[4-[5-methyl-4-[4-[5-[5-methyl-2-[4-[[3-phenyl-2-[[6-(6-pyridin-2-yl-2-pyridinyl)pyridine-3-carbonyl]amino]propanoyl]amino]phenyl]-1,3-thiazol-4-yl]-2-phenyl-1,3-thiazol-4-yl]-2-phenyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]anilino]-1-oxo-3-phenylpropan-2-yl]-6-(6-pyridin-2-yl-2-pyridinyl)pyridine-3-carboxamide?
The InChIKey is VPGXXZIXSVEJGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H64N14O4S4/c1-53-75(99-85(107-53)59-35-41-63(42-36-59)93-83(105)73(49-55-21-7-3-8-22-55)97-81(103)61-39-45-67(91-51-61)71-33-19-31-69(95-71)65-29-15-17-47-89-65)79-77(101-87(109-79)57-25-11-5-12-26-57)78-80(110-88(102-78)58-27-13-6-14-28-58)76-54(2)108-86(100-76)60-37-43-64(44-38-60)94-84(106)74(50-56-23-9-4-10-24-56)98-82(104)62-40-46-68(92-52-62)72-34-20-32-70(96-72)66-30-16-18-48-90-66/h3-48,51-52,73-74H,49-50H2,1-2H3,(H,93,105)(H,94,106)(H,97,103)(H,98,104).
What are the key properties of N-[1-[4-[5-methyl-4-[4-[5-[5-methyl-2-[4-[[3-phenyl-2-[[6-(6-pyridin-2-yl-2-pyridinyl)pyridine-3-carbonyl]amino]propanoyl]amino]phenyl]-1,3-thiazol-4-yl]-2-phenyl-1,3-thiazol-4-yl]-2-phenyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]anilino]-1-oxo-3-phenylpropan-2-yl]-6-(6-pyridin-2-yl-2-pyridinyl)pyridine-3-carboxamide?
N-[1-[4-[5-methyl-4-[4-[5-[5-methyl-2-[4-[[3-phenyl-2-[[6-(6-pyridin-2-yl-2-pyridinyl)pyridine-3-carbonyl]amino]propanoyl]amino]phenyl]-1,3-thiazol-4-yl]-2-phenyl-1,3-thiazol-4-yl]-2-phenyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]anilino]-1-oxo-3-phenylpropan-2-yl]-6-(6-pyridin-2-yl-2-pyridinyl)pyridine-3-carboxamide has a molecular weight of 1509.84 g/mol, XLogP of 18.80, 23 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[5-methyl-4-[4-[5-[5-methyl-2-[4-[[3-phenyl-2-[[6-(6-pyridin-2-yl-2-pyridinyl)pyridine-3-carbonyl]amino]propanoyl]amino]phenyl]-1,3-thiazol-4-yl]-2-phenyl-1,3-thiazol-4-yl]-2-phenyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]anilino]-1-oxo-3-phenylpropan-2-yl]-6-(6-pyridin-2-yl-2-pyridinyl)pyridine-3-carboxamide is sourced from PubChem (CID 177453757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 177453757 — identifiers, structure, computed properties (public domain)
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