(2S,4R)-1-[(2S)-2-[3-[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]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
C63H77N11O9S — CID 155410760
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(2S,4R)-1-[(2S)-2-[3-[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]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)CCOCCOCCOCCOCCNC(=O)CCc2cccc(-c3ccc4nc(-c5cccnc5N)n(-c5ccc(C6(N)CCC6)cc5)c4n3)c2)C(C)(C)C)cc1
InChIInChI=1S/C63H77N11O9S/c1-41-55(84-40-69-41)44-14-11-43(12-15-44)38-68-60(78)52-37-48(75)39-73(52)61(79)56(62(2,3)4)72-54(77)23-28-80-30-32-82-34-35-83-33-31-81-29-27-66-53(76)22-13-42-8-5-9-45(36-42)50-20-21-51-59(70-50)74(58(71-51)49-10-6-26-67-57(49)64)47-18-16-46(17-19-47)63(65)24-7-25-63/h5-6,8-12,14-21,26,36,40,48,52,56,75H,7,13,22-25,27-35,37-39,65H2,1-4H3,(H2,64,67)(H,66,76)(H,68,78)(H,72,77)/t48-,52+,56-/m1/s1
InChIKeyWVUDLUSRFPIDAJ-LGIYVLGQSA-N
MW1164.44 g/mol
LogP6.82
Rot. Bonds28
About (2S,4R)-1-[(2S)-2-[3-[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]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-[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]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 155410760) has the molecular formula C63H77N11O9S and a molecular weight of 1164.44 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[3-[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]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-[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]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide |
|---|---|
| PubChem CID | 155410760 |
| Molecular Formula | C63H77N11O9S |
| Molecular Weight | 1164.44 g/mol |
| Exact Mass | 1163.56 |
| IUPAC Name | (2S,4R)-1-[(2S)-2-[3-[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]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)CCOCCOCCOCCOCCNC(=O)CCc2cccc(-c3ccc4nc(-c5cccnc5N)n(-c5ccc(C6(N)CCC6)cc5)c4n3)c2)C(C)(C)C)cc1 |
| InChI | InChI=1S/C63H77N11O9S/c1-41-55(84-40-69-41)44-14-11-43(12-15-44)38-68-60(78)52-37-48(75)39-73(52)61(79)56(62(2,3)4)72-54(77)23-28-80-30-32-82-34-35-83-33-31-81-29-27-66-53(76)22-13-42-8-5-9-45(36-42)50-20-21-51-59(70-50)74(58(71-51)49-10-6-26-67-57(49)64)47-18-16-46(17-19-47)63(65)24-7-25-63/h5-6,8-12,14-21,26,36,40,48,52,56,75H,7,13,22-25,27-35,37-39,65H2,1-4H3,(H2,64,67)(H,66,76)(H,68,78)(H,72,77)/t48-,52+,56-/m1/s1 |
| InChIKey | WVUDLUSRFPIDAJ-LGIYVLGQSA-N |
| XLogP | 6.82 |
| TPSA | 273.29 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 17 |
| Rotatable Bonds | 28 |
| Heavy Atoms | 84 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1164.44 |
| LogP ≤ 5 | 6.82 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 17 |
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-[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]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-[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]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 155410760) is (2S,4R)-1-[(2S)-2-[3-[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]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-[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]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-[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]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)CCOCCOCCOCCOCCNC(=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-[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]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is WVUDLUSRFPIDAJ-LGIYVLGQSA-N. The full InChI is InChI=1S/C63H77N11O9S/c1-41-55(84-40-69-41)44-14-11-43(12-15-44)38-68-60(78)52-37-48(75)39-73(52)61(79)56(62(2,3)4)72-54(77)23-28-80-30-32-82-34-35-83-33-31-81-29-27-66-53(76)22-13-42-8-5-9-45(36-42)50-20-21-51-59(70-50)74(58(71-51)49-10-6-26-67-57(49)64)47-18-16-46(17-19-47)63(65)24-7-25-63/h5-6,8-12,14-21,26,36,40,48,52,56,75H,7,13,22-25,27-35,37-39,65H2,1-4H3,(H2,64,67)(H,66,76)(H,68,78)(H,72,77)/t48-,52+,56-/m1/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-[3-[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]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-[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]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 1164.44 g/mol, XLogP of 6.82, 28 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-[3-[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]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 155410760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 155410760 — identifiers, structure, computed properties (public domain)
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