(2S,4R)-1-[(2S)-2-[3-[2-[2-[2-[2-[2-[3-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
C65H81N11O10S — CID 155410866
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(2S,4R)-1-[(2S)-2-[3-[2-[2-[2-[2-[2-[3-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCOCCNC(=O)CCc2cccc(-c3ccc4nc(-c5cccnc5N)n(-c5ccc(C6(N)CCC6)cc5)c4n3)c2)C(C)(C)C)cc1
InChIInChI=1S/C65H81N11O10S/c1-43-57(87-42-71-43)46-14-11-45(12-15-46)40-70-62(80)54-39-50(77)41-75(54)63(81)58(64(2,3)4)74-56(79)23-28-82-30-32-84-34-36-86-37-35-85-33-31-83-29-27-68-55(78)22-13-44-8-5-9-47(38-44)52-20-21-53-61(72-52)76(60(73-53)51-10-6-26-69-59(51)66)49-18-16-48(17-19-49)65(67)24-7-25-65/h5-6,8-12,14-21,26,38,42,50,54,58,77H,7,13,22-25,27-37,39-41,67H2,1-4H3,(H2,66,69)(H,68,78)(H,70,80)(H,74,79)/t50-,54+,58-/m1/s1
InChIKeyLYZUISKMDDAVAE-AQJSAKJNSA-N
MW1208.50 g/mol
LogP6.83
Rot. Bonds31
About (2S,4R)-1-[(2S)-2-[3-[2-[2-[2-[2-[2-[3-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
(2S,4R)-1-[(2S)-2-[3-[2-[2-[2-[2-[2-[3-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 155410866) has the molecular formula C65H81N11O10S and a molecular weight of 1208.50 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[3-[2-[2-[2-[2-[2-[3-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.
Molecular Properties
| Compound Name | (2S,4R)-1-[(2S)-2-[3-[2-[2-[2-[2-[2-[3-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide |
|---|---|
| PubChem CID | 155410866 |
| Molecular Formula | C65H81N11O10S |
| Molecular Weight | 1208.50 g/mol |
| Exact Mass | 1207.59 |
| IUPAC Name | (2S,4R)-1-[(2S)-2-[3-[2-[2-[2-[2-[2-[3-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide |
| SMILES | Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCOCCNC(=O)CCc2cccc(-c3ccc4nc(-c5cccnc5N)n(-c5ccc(C6(N)CCC6)cc5)c4n3)c2)C(C)(C)C)cc1 |
| InChI | InChI=1S/C65H81N11O10S/c1-43-57(87-42-71-43)46-14-11-45(12-15-46)40-70-62(80)54-39-50(77)41-75(54)63(81)58(64(2,3)4)74-56(79)23-28-82-30-32-84-34-36-86-37-35-85-33-31-83-29-27-68-55(78)22-13-44-8-5-9-47(38-44)52-20-21-53-61(72-52)76(60(73-53)51-10-6-26-69-59(51)66)49-18-16-48(17-19-49)65(67)24-7-25-65/h5-6,8-12,14-21,26,38,42,50,54,58,77H,7,13,22-25,27-37,39-41,67H2,1-4H3,(H2,66,69)(H,68,78)(H,70,80)(H,74,79)/t50-,54+,58-/m1/s1 |
| InChIKey | LYZUISKMDDAVAE-AQJSAKJNSA-N |
| XLogP | 6.83 |
| TPSA | 282.52 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 18 |
| Rotatable Bonds | 31 |
| Heavy Atoms | 87 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1208.50 |
| LogP ≤ 5 | 6.83 |
| H-Bond Donors ≤ 5 | 6 |
| 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 (2S,4R)-1-[(2S)-2-[3-[2-[2-[2-[2-[2-[3-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2S)-2-[3-[2-[2-[2-[2-[2-[3-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 155410866) is (2S,4R)-1-[(2S)-2-[3-[2-[2-[2-[2-[2-[3-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2S)-2-[3-[2-[2-[2-[2-[2-[3-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2S)-2-[3-[2-[2-[2-[2-[2-[3-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCOCCNC(=O)CCc2cccc(-c3ccc4nc(-c5cccnc5N)n(-c5ccc(C6(N)CCC6)cc5)c4n3)c2)C(C)(C)C)cc1.
What is the InChIKey of (2S,4R)-1-[(2S)-2-[3-[2-[2-[2-[2-[2-[3-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is LYZUISKMDDAVAE-AQJSAKJNSA-N. The full InChI is InChI=1S/C65H81N11O10S/c1-43-57(87-42-71-43)46-14-11-45(12-15-46)40-70-62(80)54-39-50(77)41-75(54)63(81)58(64(2,3)4)74-56(79)23-28-82-30-32-84-34-36-86-37-35-85-33-31-83-29-27-68-55(78)22-13-44-8-5-9-47(38-44)52-20-21-53-61(72-52)76(60(73-53)51-10-6-26-69-59(51)66)49-18-16-48(17-19-49)65(67)24-7-25-65/h5-6,8-12,14-21,26,38,42,50,54,58,77H,7,13,22-25,27-37,39-41,67H2,1-4H3,(H2,66,69)(H,68,78)(H,70,80)(H,74,79)/t50-,54+,58-/m1/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-[3-[2-[2-[2-[2-[2-[3-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[(2S)-2-[3-[2-[2-[2-[2-[2-[3-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1208.50 g/mol, XLogP of 6.83, 31 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-[3-[2-[2-[2-[2-[2-[3-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 155410866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 155410866 — identifiers, structure, computed properties (public domain)
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