[(1S)-3-(3,4-dimethoxyphenyl)-1-[3-[[1-[2-[2-[2-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]propyl] (2R)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate
C77H104N8O18S — CID 156760270
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC[(1S)-3-(3,4-dimethoxyphenyl)-1-[3-[[1-[2-[2-[2-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]propyl] (2R)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate
SMILESCOc1ccc(CC[C@H](OC(=O)[C@H]2CCCCN2C(=O)[C@H](c2cc(OC)c(OC)c(OC)c2)C2CCCCC2)c2cccc(OCc3cn(CCOCCOCCOCCOCCOCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)(C)C)nn3)c2)cc1OC
InChIInChI=1S/C77H104N8O18S/c1-51-71(104-50-79-51)55-25-21-53(22-26-55)45-78-73(88)62-44-59(86)47-85(62)75(90)72(77(2,3)4)80-68(87)49-101-39-38-100-37-36-99-35-34-98-33-32-97-31-30-83-46-58(81-82-83)48-102-60-19-15-18-56(41-60)63(27-23-52-24-28-64(92-5)65(40-52)93-6)103-76(91)61-20-13-14-29-84(61)74(89)69(54-16-11-10-12-17-54)57-42-66(94-7)70(96-9)67(43-57)95-8/h15,18-19,21-22,24-26,28,40-43,46,50,54,59,61-63,69,72,86H,10-14,16-17,20,23,27,29-39,44-45,47-49H2,1-9H3,(H,78,88)(H,80,87)/t59-,61-,62+,63+,69+,72-/m1/s1
InChIKeyXUWJPPQPGTZJMT-ULEHFBLLSA-N
MW1461.78 g/mol
LogP9.19
Rot. Bonds40
About [(1S)-3-(3,4-dimethoxyphenyl)-1-[3-[[1-[2-[2-[2-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]propyl] (2R)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate
[(1S)-3-(3,4-dimethoxyphenyl)-1-[3-[[1-[2-[2-[2-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]propyl] (2R)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate (PubChem CID 156760270) has the molecular formula C77H104N8O18S and a molecular weight of 1461.78 g/mol. Its IUPAC name is [(1S)-3-(3,4-dimethoxyphenyl)-1-[3-[[1-[2-[2-[2-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]propyl] (2R)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate.
Molecular Properties
| Compound Name | [(1S)-3-(3,4-dimethoxyphenyl)-1-[3-[[1-[2-[2-[2-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]propyl] (2R)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate |
|---|---|
| PubChem CID | 156760270 |
| Molecular Formula | C77H104N8O18S |
| Molecular Weight | 1461.78 g/mol |
| Exact Mass | 1460.72 |
| IUPAC Name | [(1S)-3-(3,4-dimethoxyphenyl)-1-[3-[[1-[2-[2-[2-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]propyl] (2R)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate |
| SMILES | COc1ccc(CC[C@H](OC(=O)[C@H]2CCCCN2C(=O)[C@H](c2cc(OC)c(OC)c(OC)c2)C2CCCCC2)c2cccc(OCc3cn(CCOCCOCCOCCOCCOCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)(C)C)nn3)c2)cc1OC |
| InChI | InChI=1S/C77H104N8O18S/c1-51-71(104-50-79-51)55-25-21-53(22-26-55)45-78-73(88)62-44-59(86)47-85(62)75(90)72(77(2,3)4)80-68(87)49-101-39-38-100-37-36-99-35-34-98-33-32-97-31-30-83-46-58(81-82-83)48-102-60-19-15-18-56(41-60)63(27-23-52-24-28-64(92-5)65(40-52)93-6)103-76(91)61-20-13-14-29-84(61)74(89)69(54-16-11-10-12-17-54)57-42-66(94-7)70(96-9)67(43-57)95-8/h15,18-19,21-22,24-26,28,40-43,46,50,54,59,61-63,69,72,86H,10-14,16-17,20,23,27,29-39,44-45,47-49H2,1-9H3,(H,78,88)(H,80,87)/t59-,61-,62+,63+,69+,72-/m1/s1 |
| InChIKey | XUWJPPQPGTZJMT-ULEHFBLLSA-N |
| XLogP | 9.19 |
| TPSA | 290.48 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 23 |
| Rotatable Bonds | 40 |
| Heavy Atoms | 104 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1461.78 |
| LogP ≤ 5 | 9.19 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 23 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of [(1S)-3-(3,4-dimethoxyphenyl)-1-[3-[[1-[2-[2-[2-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]propyl] (2R)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate?
The IUPAC name of [(1S)-3-(3,4-dimethoxyphenyl)-1-[3-[[1-[2-[2-[2-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]propyl] (2R)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate (CID 156760270) is [(1S)-3-(3,4-dimethoxyphenyl)-1-[3-[[1-[2-[2-[2-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]propyl] (2R)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate.
What is the SMILES notation for [(1S)-3-(3,4-dimethoxyphenyl)-1-[3-[[1-[2-[2-[2-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]propyl] (2R)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate?
The canonical SMILES for [(1S)-3-(3,4-dimethoxyphenyl)-1-[3-[[1-[2-[2-[2-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]propyl] (2R)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate is COc1ccc(CC[C@H](OC(=O)[C@H]2CCCCN2C(=O)[C@H](c2cc(OC)c(OC)c(OC)c2)C2CCCCC2)c2cccc(OCc3cn(CCOCCOCCOCCOCCOCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)(C)C)nn3)c2)cc1OC.
What is the InChIKey of [(1S)-3-(3,4-dimethoxyphenyl)-1-[3-[[1-[2-[2-[2-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]propyl] (2R)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate?
The InChIKey is XUWJPPQPGTZJMT-ULEHFBLLSA-N. The full InChI is InChI=1S/C77H104N8O18S/c1-51-71(104-50-79-51)55-25-21-53(22-26-55)45-78-73(88)62-44-59(86)47-85(62)75(90)72(77(2,3)4)80-68(87)49-101-39-38-100-37-36-99-35-34-98-33-32-97-31-30-83-46-58(81-82-83)48-102-60-19-15-18-56(41-60)63(27-23-52-24-28-64(92-5)65(40-52)93-6)103-76(91)61-20-13-14-29-84(61)74(89)69(54-16-11-10-12-17-54)57-42-66(94-7)70(96-9)67(43-57)95-8/h15,18-19,21-22,24-26,28,40-43,46,50,54,59,61-63,69,72,86H,10-14,16-17,20,23,27,29-39,44-45,47-49H2,1-9H3,(H,78,88)(H,80,87)/t59-,61-,62+,63+,69+,72-/m1/s1.
What are the key properties of [(1S)-3-(3,4-dimethoxyphenyl)-1-[3-[[1-[2-[2-[2-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]propyl] (2R)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate?
[(1S)-3-(3,4-dimethoxyphenyl)-1-[3-[[1-[2-[2-[2-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]propyl] (2R)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate has a molecular weight of 1461.78 g/mol, XLogP of 9.19, 40 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-3-(3,4-dimethoxyphenyl)-1-[3-[[1-[2-[2-[2-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]propyl] (2R)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate is sourced from PubChem (CID 156760270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 156760270 — identifiers, structure, computed properties (public domain)
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