5-[4-[2-[2-[2-[2-[2-[2-[[3,3-dimethyl-1-[(2R)-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]cyclopentyl]-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide

C64H86N6O11S2 — CID 166875741

About 5-[4-[2-[2-[2-[2-[2-[2-[[3,3-dimethyl-1-[(2R)-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]cyclopentyl]-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide

5-[4-[2-[2-[2-[2-[2-[2-[[3,3-dimethyl-1-[(2R)-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]cyclopentyl]-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide (PubChem CID 166875741) has the molecular formula C64H86N6O11S2 and a molecular weight of 1179.56 g/mol. Its IUPAC name is 5-[4-[2-[2-[2-[2-[2-[2-[[3,3-dimethyl-1-[(2R)-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]cyclopentyl]-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide.

Molecular Properties

• Compound Name: 5-[4-[2-[2-[2-[2-[2-[2-[[3,3-dimethyl-1-[(2R)-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]cyclopentyl]-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide
• PubChem CID: 166875741
• Molecular Formula: C64H86N6O11S2
• Molecular Weight: 1179.56 g/mol
• Exact Mass: 1178.58
• IUPAC Name: 5-[4-[2-[2-[2-[2-[2-[2-[[3,3-dimethyl-1-[(2R)-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]cyclopentyl]-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide
• SMILES: CCN(c1cc(-c2ccc(SCCOCCOCCOCCOCCOCC(=O)NC(C(=O)C3CCC[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
• InChI: InChI=1S/C64H86N6O11S2/c1-9-70(50-21-23-76-24-22-50)56-37-49(36-54(44(56)4)62(74)66-39-55-42(2)35-43(3)68-63(55)75)47-17-19-51(20-18-47)82-34-33-80-30-29-78-26-25-77-27-28-79-31-32-81-40-57(71)69-60(64(6,7)8)58(72)52-11-10-12-53(52)61(73)65-38-46-13-15-48(16-14-46)59-45(5)67-41-83-59/h13-20,35-37,41,50,52-53,60H,9-12,21-34,38-40H2,1-8H3,(H,65,73)(H,66,74)(H,68,75)(H,69,71)/t52?,53-,60?/m1/s1
• InChIKey: DQNQGPFESZAVJM-BDSIDNCUSA-N
• XLogP: 9.34
• TPSA: 208.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 32
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1179.56
LogP ≤ 5	9.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[2-[2-[2-[2-[2-[[3,3-dimethyl-1-[(2R)-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]cyclopentyl]-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide?

The IUPAC name of 5-[4-[2-[2-[2-[2-[2-[2-[[3,3-dimethyl-1-[(2R)-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]cyclopentyl]-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide (CID 166875741) is 5-[4-[2-[2-[2-[2-[2-[2-[[3,3-dimethyl-1-[(2R)-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]cyclopentyl]-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide.

What is the SMILES notation for 5-[4-[2-[2-[2-[2-[2-[2-[[3,3-dimethyl-1-[(2R)-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]cyclopentyl]-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide?

The canonical SMILES for 5-[4-[2-[2-[2-[2-[2-[2-[[3,3-dimethyl-1-[(2R)-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]cyclopentyl]-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide is CCN(c1cc(-c2ccc(SCCOCCOCCOCCOCCOCC(=O)NC(C(=O)C3CCC[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1.

What is the InChIKey of 5-[4-[2-[2-[2-[2-[2-[2-[[3,3-dimethyl-1-[(2R)-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]cyclopentyl]-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide?

The InChIKey is DQNQGPFESZAVJM-BDSIDNCUSA-N. The full InChI is InChI=1S/C64H86N6O11S2/c1-9-70(50-21-23-76-24-22-50)56-37-49(36-54(44(56)4)62(74)66-39-55-42(2)35-43(3)68-63(55)75)47-17-19-51(20-18-47)82-34-33-80-30-29-78-26-25-77-27-28-79-31-32-81-40-57(71)69-60(64(6,7)8)58(72)52-11-10-12-53(52)61(73)65-38-46-13-15-48(16-14-46)59-45(5)67-41-83-59/h13-20,35-37,41,50,52-53,60H,9-12,21-34,38-40H2,1-8H3,(H,65,73)(H,66,74)(H,68,75)(H,69,71)/t52?,53-,60?/m1/s1.

What are the key properties of 5-[4-[2-[2-[2-[2-[2-[2-[[3,3-dimethyl-1-[(2R)-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]cyclopentyl]-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide?

5-[4-[2-[2-[2-[2-[2-[2-[[3,3-dimethyl-1-[(2R)-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]cyclopentyl]-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide has a molecular weight of 1179.56 g/mol, XLogP of 9.34, 32 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[2-[2-[2-[2-[2-[2-[[3,3-dimethyl-1-[(2R)-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]cyclopentyl]-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide is sourced from PubChem (CID 166875741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).