[(1S)-3-(3,4-dimethoxyphenyl)-1-[3-[[1-[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]ethyl]triazol-4-yl]methoxy]phenyl]propyl] (2R)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate

C71H92N8O15S — CID 156760281

About [(1S)-3-(3,4-dimethoxyphenyl)-1-[3-[[1-[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]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-[[(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]ethyl]triazol-4-yl]methoxy]phenyl]propyl] (2R)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate (PubChem CID 156760281) has the molecular formula C71H92N8O15S and a molecular weight of 1329.62 g/mol. Its IUPAC name is [(1S)-3-(3,4-dimethoxyphenyl)-1-[3-[[1-[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]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-[[(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]ethyl]triazol-4-yl]methoxy]phenyl]propyl] (2R)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate
• PubChem CID: 156760281
• Molecular Formula: C71H92N8O15S
• Molecular Weight: 1329.62 g/mol
• Exact Mass: 1328.64
• IUPAC Name: [(1S)-3-(3,4-dimethoxyphenyl)-1-[3-[[1-[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]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(CCOCCOCC(=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/C71H92N8O15S/c1-45-65(95-44-73-45)49-25-21-47(22-26-49)39-72-67(82)56-38-53(80)41-79(56)69(84)66(71(2,3)4)74-62(81)43-92-33-32-91-31-30-77-40-52(75-76-77)42-93-54-19-15-18-50(35-54)57(27-23-46-24-28-58(86-5)59(34-46)87-6)94-70(85)55-20-13-14-29-78(55)68(83)63(48-16-11-10-12-17-48)51-36-60(88-7)64(90-9)61(37-51)89-8/h15,18-19,21-22,24-26,28,34-37,40,44,48,53,55-57,63,66,80H,10-14,16-17,20,23,27,29-33,38-39,41-43H2,1-9H3,(H,72,82)(H,74,81)/t53-,55-,56+,57+,63+,66-/m1/s1
• InChIKey: YNSOBDVSJZYOIV-LRRVPVETSA-N
• XLogP: 9.14
• TPSA: 262.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 31
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1329.62
LogP ≤ 5	9.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

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-[[(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]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-[[(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]ethyl]triazol-4-yl]methoxy]phenyl]propyl] (2R)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate (CID 156760281) is [(1S)-3-(3,4-dimethoxyphenyl)-1-[3-[[1-[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]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-[[(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]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-[[(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]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(CCOCCOCC(=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-[[(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]ethyl]triazol-4-yl]methoxy]phenyl]propyl] (2R)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate?

The InChIKey is YNSOBDVSJZYOIV-LRRVPVETSA-N. The full InChI is InChI=1S/C71H92N8O15S/c1-45-65(95-44-73-45)49-25-21-47(22-26-49)39-72-67(82)56-38-53(80)41-79(56)69(84)66(71(2,3)4)74-62(81)43-92-33-32-91-31-30-77-40-52(75-76-77)42-93-54-19-15-18-50(35-54)57(27-23-46-24-28-58(86-5)59(34-46)87-6)94-70(85)55-20-13-14-29-78(55)68(83)63(48-16-11-10-12-17-48)51-36-60(88-7)64(90-9)61(37-51)89-8/h15,18-19,21-22,24-26,28,34-37,40,44,48,53,55-57,63,66,80H,10-14,16-17,20,23,27,29-33,38-39,41-43H2,1-9H3,(H,72,82)(H,74,81)/t53-,55-,56+,57+,63+,66-/m1/s1.

What are the key properties of [(1S)-3-(3,4-dimethoxyphenyl)-1-[3-[[1-[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]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-[[(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]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 1329.62 g/mol, XLogP of 9.14, 31 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-3-(3,4-dimethoxyphenyl)-1-[3-[[1-[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]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 156760281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).