[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-[2-[2-[2-[[(2S)-1-[(2S)-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]ethylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate

C66H86N6O16S — CID 156542337

About [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-[2-[2-[2-[[(2S)-1-[(2S)-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]ethylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate

[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-[2-[2-[2-[[(2S)-1-[(2S)-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]ethylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate (PubChem CID 156542337) has the molecular formula C66H86N6O16S and a molecular weight of 1251.51 g/mol. Its IUPAC name is [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-[2-[2-[2-[[(2S)-1-[(2S)-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]ethylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate.

Molecular Properties

• Compound Name: [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-[2-[2-[2-[[(2S)-1-[(2S)-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]ethylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate
• PubChem CID: 156542337
• Molecular Formula: C66H86N6O16S
• Molecular Weight: 1251.51 g/mol
• Exact Mass: 1250.58
• IUPAC Name: [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-[2-[2-[2-[[(2S)-1-[(2S)-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]ethylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate
• SMILES: CC[C@H](C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)NCCOCCOCC(=O)N[C@H](C(=O)N2CC(O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)c1)c1cc(OC)c(OC)c(OC)c1
• InChI: InChI=1S/C66H86N6O16S/c1-11-49(46-33-55(82-8)59(84-10)56(34-46)83-9)63(77)71-27-13-12-17-50(71)65(79)88-52(24-20-42-21-25-53(80-6)54(31-42)81-7)45-15-14-16-48(32-45)87-39-57(74)67-26-28-85-29-30-86-38-58(75)70-61(66(3,4)5)64(78)72-37-47(73)35-51(72)62(76)68-36-43-18-22-44(23-19-43)60-41(2)69-40-89-60/h14-16,18-19,21-23,25,31-34,40,47,49-52,61,73H,11-13,17,20,24,26-30,35-39H2,1-10H3,(H,67,74)(H,68,76)(H,70,75)/t47?,49-,50-,51-,52+,61+/m0/s1
• InChIKey: XZUTXYRVCIMDFO-FSFFPKERSA-N
• XLogP: 7.29
• TPSA: 261.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 31
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1251.51
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	4
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 [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-[2-[2-[2-[[(2S)-1-[(2S)-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]ethylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate?

The IUPAC name of [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-[2-[2-[2-[[(2S)-1-[(2S)-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]ethylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate (CID 156542337) is [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-[2-[2-[2-[[(2S)-1-[(2S)-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]ethylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate.

What is the SMILES notation for [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-[2-[2-[2-[[(2S)-1-[(2S)-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]ethylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate?

The canonical SMILES for [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-[2-[2-[2-[[(2S)-1-[(2S)-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]ethylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate is CC[C@H](C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)NCCOCCOCC(=O)N[C@H](C(=O)N2CC(O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)c1)c1cc(OC)c(OC)c(OC)c1.

What is the InChIKey of [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-[2-[2-[2-[[(2S)-1-[(2S)-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]ethylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate?

The InChIKey is XZUTXYRVCIMDFO-FSFFPKERSA-N. The full InChI is InChI=1S/C66H86N6O16S/c1-11-49(46-33-55(82-8)59(84-10)56(34-46)83-9)63(77)71-27-13-12-17-50(71)65(79)88-52(24-20-42-21-25-53(80-6)54(31-42)81-7)45-15-14-16-48(32-45)87-39-57(74)67-26-28-85-29-30-86-38-58(75)70-61(66(3,4)5)64(78)72-37-47(73)35-51(72)62(76)68-36-43-18-22-44(23-19-43)60-41(2)69-40-89-60/h14-16,18-19,21-23,25,31-34,40,47,49-52,61,73H,11-13,17,20,24,26-30,35-39H2,1-10H3,(H,67,74)(H,68,76)(H,70,75)/t47?,49-,50-,51-,52+,61+/m0/s1.

What are the key properties of [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-[2-[2-[2-[[(2S)-1-[(2S)-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]ethylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate?

[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-[2-[2-[2-[[(2S)-1-[(2S)-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]ethylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate has a molecular weight of 1251.51 g/mol, XLogP of 7.29, 31 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-[2-[2-[2-[[(2S)-1-[(2S)-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]ethylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate is sourced from PubChem (CID 156542337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).