N-[(2R)-1-[4-[5-methyl-4-[4-[5-[5-methyl-2-[4-[[(2R)-3-phenyl-2-[(6-pyridin-2-ylpyridine-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-pyridin-2-ylpyridine-3-carboxamide
C78H58N12O4S4 — CID 177401638
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACN-[(2R)-1-[4-[5-methyl-4-[4-[5-[5-methyl-2-[4-[[(2R)-3-phenyl-2-[(6-pyridin-2-ylpyridine-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-pyridin-2-ylpyridine-3-carboxamide
SMILESCc1sc(-c2ccc(NC(=O)[C@@H](Cc3ccccc3)NC(=O)c3ccc(-c4ccccn4)nc3)cc2)nc1-c1sc(-c2ccccc2)nc1-c1nc(-c2ccccc2)sc1-c1nc(-c2ccc(NC(=O)[C@@H](Cc3ccccc3)NC(=O)c3ccc(-c4ccccn4)nc3)cc2)sc1C
InChIInChI=1S/C78H58N12O4S4/c1-47-65(87-75(95-47)53-29-35-57(36-30-53)83-73(93)63(43-49-19-7-3-8-20-49)85-71(91)55-33-39-61(81-45-55)59-27-15-17-41-79-59)69-67(89-77(97-69)51-23-11-5-12-24-51)68-70(98-78(90-68)52-25-13-6-14-26-52)66-48(2)96-76(88-66)54-31-37-58(38-32-54)84-74(94)64(44-50-21-9-4-10-22-50)86-72(92)56-34-40-62(82-46-56)60-28-16-18-42-80-60/h3-42,45-46,63-64H,43-44H2,1-2H3,(H,83,93)(H,84,94)(H,85,91)(H,86,92)/t63-,64-/m1/s1
InChIKeyKENVSONNGMGCDT-CEOZETRISA-N
MW1355.67 g/mol
LogP16.67
Rot. Bonds21
About N-[(2R)-1-[4-[5-methyl-4-[4-[5-[5-methyl-2-[4-[[(2R)-3-phenyl-2-[(6-pyridin-2-ylpyridine-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-pyridin-2-ylpyridine-3-carboxamide
N-[(2R)-1-[4-[5-methyl-4-[4-[5-[5-methyl-2-[4-[[(2R)-3-phenyl-2-[(6-pyridin-2-ylpyridine-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-pyridin-2-ylpyridine-3-carboxamide (PubChem CID 177401638) has the molecular formula C78H58N12O4S4 and a molecular weight of 1355.67 g/mol. Its IUPAC name is N-[(2R)-1-[4-[5-methyl-4-[4-[5-[5-methyl-2-[4-[[(2R)-3-phenyl-2-[(6-pyridin-2-ylpyridine-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-pyridin-2-ylpyridine-3-carboxamide.
Molecular Properties
| Compound Name | N-[(2R)-1-[4-[5-methyl-4-[4-[5-[5-methyl-2-[4-[[(2R)-3-phenyl-2-[(6-pyridin-2-ylpyridine-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-pyridin-2-ylpyridine-3-carboxamide |
|---|---|
| PubChem CID | 177401638 |
| Molecular Formula | C78H58N12O4S4 |
| Molecular Weight | 1355.67 g/mol |
| Exact Mass | 1354.36 |
| IUPAC Name | N-[(2R)-1-[4-[5-methyl-4-[4-[5-[5-methyl-2-[4-[[(2R)-3-phenyl-2-[(6-pyridin-2-ylpyridine-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-pyridin-2-ylpyridine-3-carboxamide |
| SMILES | Cc1sc(-c2ccc(NC(=O)[C@@H](Cc3ccccc3)NC(=O)c3ccc(-c4ccccn4)nc3)cc2)nc1-c1sc(-c2ccccc2)nc1-c1nc(-c2ccccc2)sc1-c1nc(-c2ccc(NC(=O)[C@@H](Cc3ccccc3)NC(=O)c3ccc(-c4ccccn4)nc3)cc2)sc1C |
| InChI | InChI=1S/C78H58N12O4S4/c1-47-65(87-75(95-47)53-29-35-57(36-30-53)83-73(93)63(43-49-19-7-3-8-20-49)85-71(91)55-33-39-61(81-45-55)59-27-15-17-41-79-59)69-67(89-77(97-69)51-23-11-5-12-24-51)68-70(98-78(90-68)52-25-13-6-14-26-52)66-48(2)96-76(88-66)54-31-37-58(38-32-54)84-74(94)64(44-50-21-9-4-10-22-50)86-72(92)56-34-40-62(82-46-56)60-28-16-18-42-80-60/h3-42,45-46,63-64H,43-44H2,1-2H3,(H,83,93)(H,84,94)(H,85,91)(H,86,92)/t63-,64-/m1/s1 |
| InChIKey | KENVSONNGMGCDT-CEOZETRISA-N |
| XLogP | 16.67 |
| TPSA | 219.52 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 16 |
| Rotatable Bonds | 21 |
| Heavy Atoms | 98 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1355.67 |
| LogP ≤ 5 | 16.67 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 16 |
Frequently Asked Questions
What is the IUPAC name of N-[(2R)-1-[4-[5-methyl-4-[4-[5-[5-methyl-2-[4-[[(2R)-3-phenyl-2-[(6-pyridin-2-ylpyridine-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-pyridin-2-ylpyridine-3-carboxamide?
The IUPAC name of N-[(2R)-1-[4-[5-methyl-4-[4-[5-[5-methyl-2-[4-[[(2R)-3-phenyl-2-[(6-pyridin-2-ylpyridine-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-pyridin-2-ylpyridine-3-carboxamide (CID 177401638) is N-[(2R)-1-[4-[5-methyl-4-[4-[5-[5-methyl-2-[4-[[(2R)-3-phenyl-2-[(6-pyridin-2-ylpyridine-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-pyridin-2-ylpyridine-3-carboxamide.
What is the SMILES notation for N-[(2R)-1-[4-[5-methyl-4-[4-[5-[5-methyl-2-[4-[[(2R)-3-phenyl-2-[(6-pyridin-2-ylpyridine-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-pyridin-2-ylpyridine-3-carboxamide?
The canonical SMILES for N-[(2R)-1-[4-[5-methyl-4-[4-[5-[5-methyl-2-[4-[[(2R)-3-phenyl-2-[(6-pyridin-2-ylpyridine-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-pyridin-2-ylpyridine-3-carboxamide is Cc1sc(-c2ccc(NC(=O)[C@@H](Cc3ccccc3)NC(=O)c3ccc(-c4ccccn4)nc3)cc2)nc1-c1sc(-c2ccccc2)nc1-c1nc(-c2ccccc2)sc1-c1nc(-c2ccc(NC(=O)[C@@H](Cc3ccccc3)NC(=O)c3ccc(-c4ccccn4)nc3)cc2)sc1C.
What is the InChIKey of N-[(2R)-1-[4-[5-methyl-4-[4-[5-[5-methyl-2-[4-[[(2R)-3-phenyl-2-[(6-pyridin-2-ylpyridine-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-pyridin-2-ylpyridine-3-carboxamide?
The InChIKey is KENVSONNGMGCDT-CEOZETRISA-N. The full InChI is InChI=1S/C78H58N12O4S4/c1-47-65(87-75(95-47)53-29-35-57(36-30-53)83-73(93)63(43-49-19-7-3-8-20-49)85-71(91)55-33-39-61(81-45-55)59-27-15-17-41-79-59)69-67(89-77(97-69)51-23-11-5-12-24-51)68-70(98-78(90-68)52-25-13-6-14-26-52)66-48(2)96-76(88-66)54-31-37-58(38-32-54)84-74(94)64(44-50-21-9-4-10-22-50)86-72(92)56-34-40-62(82-46-56)60-28-16-18-42-80-60/h3-42,45-46,63-64H,43-44H2,1-2H3,(H,83,93)(H,84,94)(H,85,91)(H,86,92)/t63-,64-/m1/s1.
What are the key properties of N-[(2R)-1-[4-[5-methyl-4-[4-[5-[5-methyl-2-[4-[[(2R)-3-phenyl-2-[(6-pyridin-2-ylpyridine-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-pyridin-2-ylpyridine-3-carboxamide?
N-[(2R)-1-[4-[5-methyl-4-[4-[5-[5-methyl-2-[4-[[(2R)-3-phenyl-2-[(6-pyridin-2-ylpyridine-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-pyridin-2-ylpyridine-3-carboxamide has a molecular weight of 1355.67 g/mol, XLogP of 16.67, 21 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[4-[5-methyl-4-[4-[5-[5-methyl-2-[4-[[(2R)-3-phenyl-2-[(6-pyridin-2-ylpyridine-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-pyridin-2-ylpyridine-3-carboxamide is sourced from PubChem (CID 177401638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 177401638 — identifiers, structure, computed properties (public domain)
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