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

C69H88N8O14S — CID 166720665

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

[3-(3,4-dimethoxyphenyl)-1-[3-[[1-[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]ethyl]triazol-4-yl]methoxy]phenyl]propyl] 1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate (PubChem CID 166720665) has the molecular formula C69H88N8O14S and a molecular weight of 1285.57 g/mol. Its IUPAC name is [3-(3,4-dimethoxyphenyl)-1-[3-[[1-[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]ethyl]triazol-4-yl]methoxy]phenyl]propyl] 1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate.

Molecular Properties

• Compound Name: [3-(3,4-dimethoxyphenyl)-1-[3-[[1-[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]ethyl]triazol-4-yl]methoxy]phenyl]propyl] 1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate
• PubChem CID: 166720665
• Molecular Formula: C69H88N8O14S
• Molecular Weight: 1285.57 g/mol
• Exact Mass: 1284.61
• IUPAC Name: [3-(3,4-dimethoxyphenyl)-1-[3-[[1-[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]ethyl]triazol-4-yl]methoxy]phenyl]propyl] 1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate
• SMILES: COc1ccc(CCC(OC(=O)C2CCCCN2C(=O)[C@H](c2cc(OC)c(OC)c(OC)c2)C2CCCCC2)c2cccc(OCc3cn(CCOCC(=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/C69H88N8O14S/c1-43-63(92-42-71-43)47-25-21-45(22-26-47)37-70-65(80)54-36-51(78)39-77(54)67(82)64(69(2,3)4)72-60(79)41-89-31-30-75-38-50(73-74-75)40-90-52-19-15-18-48(33-52)55(27-23-44-24-28-56(84-5)57(32-44)85-6)91-68(83)53-20-13-14-29-76(53)66(81)61(46-16-11-10-12-17-46)49-34-58(86-7)62(88-9)59(35-49)87-8/h15,18-19,21-22,24-26,28,32-35,38,42,46,51,53-55,61,64,78H,10-14,16-17,20,23,27,29-31,36-37,39-41H2,1-9H3,(H,70,80)(H,72,79)/t51-,53?,54+,55?,61+,64-/m1/s1
• InChIKey: LFXLQVXHBURWJM-NRAXVOGJSA-N
• XLogP: 9.12
• TPSA: 253.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 28
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1285.57
LogP ≤ 5	9.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dimethoxyphenyl)-1-[3-[[1-[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]ethyl]triazol-4-yl]methoxy]phenyl]propyl] 1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate?

The IUPAC name of [3-(3,4-dimethoxyphenyl)-1-[3-[[1-[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]ethyl]triazol-4-yl]methoxy]phenyl]propyl] 1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate (CID 166720665) is [3-(3,4-dimethoxyphenyl)-1-[3-[[1-[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]ethyl]triazol-4-yl]methoxy]phenyl]propyl] 1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate.

What is the SMILES notation for [3-(3,4-dimethoxyphenyl)-1-[3-[[1-[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]ethyl]triazol-4-yl]methoxy]phenyl]propyl] 1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate?

The canonical SMILES for [3-(3,4-dimethoxyphenyl)-1-[3-[[1-[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]ethyl]triazol-4-yl]methoxy]phenyl]propyl] 1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate is COc1ccc(CCC(OC(=O)C2CCCCN2C(=O)[C@H](c2cc(OC)c(OC)c(OC)c2)C2CCCCC2)c2cccc(OCc3cn(CCOCC(=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 [3-(3,4-dimethoxyphenyl)-1-[3-[[1-[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]ethyl]triazol-4-yl]methoxy]phenyl]propyl] 1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate?

The InChIKey is LFXLQVXHBURWJM-NRAXVOGJSA-N. The full InChI is InChI=1S/C69H88N8O14S/c1-43-63(92-42-71-43)47-25-21-45(22-26-47)37-70-65(80)54-36-51(78)39-77(54)67(82)64(69(2,3)4)72-60(79)41-89-31-30-75-38-50(73-74-75)40-90-52-19-15-18-48(33-52)55(27-23-44-24-28-56(84-5)57(32-44)85-6)91-68(83)53-20-13-14-29-76(53)66(81)61(46-16-11-10-12-17-46)49-34-58(86-7)62(88-9)59(35-49)87-8/h15,18-19,21-22,24-26,28,32-35,38,42,46,51,53-55,61,64,78H,10-14,16-17,20,23,27,29-31,36-37,39-41H2,1-9H3,(H,70,80)(H,72,79)/t51-,53?,54+,55?,61+,64-/m1/s1.

What are the key properties of [3-(3,4-dimethoxyphenyl)-1-[3-[[1-[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]ethyl]triazol-4-yl]methoxy]phenyl]propyl] 1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate?

[3-(3,4-dimethoxyphenyl)-1-[3-[[1-[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]ethyl]triazol-4-yl]methoxy]phenyl]propyl] 1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate has a molecular weight of 1285.57 g/mol, XLogP of 9.12, 28 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(3,4-dimethoxyphenyl)-1-[3-[[1-[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]ethyl]triazol-4-yl]methoxy]phenyl]propyl] 1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate is sourced from PubChem (CID 166720665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).