4-[(E)-2-[3-(4-chlorophenyl)cyclobutyl]ethenyl]-N-[[3-[2-[[9-[[(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]-9-oxononyl]amino]-2-oxoethyl]phenyl]methyl]-5-methoxypyridine-2-carboxamide

C59H72ClN7O7S — CID 169007993

About 4-[(E)-2-[3-(4-chlorophenyl)cyclobutyl]ethenyl]-N-[[3-[2-[[9-[[(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]-9-oxononyl]amino]-2-oxoethyl]phenyl]methyl]-5-methoxypyridine-2-carboxamide

4-[(E)-2-[3-(4-chlorophenyl)cyclobutyl]ethenyl]-N-[[3-[2-[[9-[[(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]-9-oxononyl]amino]-2-oxoethyl]phenyl]methyl]-5-methoxypyridine-2-carboxamide (PubChem CID 169007993) has the molecular formula C59H72ClN7O7S and a molecular weight of 1058.79 g/mol. Its IUPAC name is 4-[(E)-2-[3-(4-chlorophenyl)cyclobutyl]ethenyl]-N-[[3-[2-[[9-[[(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]-9-oxononyl]amino]-2-oxoethyl]phenyl]methyl]-5-methoxypyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[(E)-2-[3-(4-chlorophenyl)cyclobutyl]ethenyl]-N-[[3-[2-[[9-[[(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]-9-oxononyl]amino]-2-oxoethyl]phenyl]methyl]-5-methoxypyridine-2-carboxamide
• PubChem CID: 169007993
• Molecular Formula: C59H72ClN7O7S
• Molecular Weight: 1058.79 g/mol
• Exact Mass: 1057.49
• IUPAC Name: 4-[(E)-2-[3-(4-chlorophenyl)cyclobutyl]ethenyl]-N-[[3-[2-[[9-[[(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]-9-oxononyl]amino]-2-oxoethyl]phenyl]methyl]-5-methoxypyridine-2-carboxamide
• SMILES: COc1cnc(C(=O)NCc2cccc(CC(=O)NCCCCCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)c2)cc1/C=C/C1CC(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C59H72ClN7O7S/c1-38-54(75-37-65-38)44-19-16-39(17-20-44)33-64-57(72)50-32-48(68)36-67(50)58(73)55(59(2,3)4)66-52(69)15-10-8-6-7-9-11-26-61-53(70)30-40-13-12-14-42(27-40)34-63-56(71)49-31-45(51(74-5)35-62-49)21-18-41-28-46(29-41)43-22-24-47(60)25-23-43/h12-14,16-25,27,31,35,37,41,46,48,50,55,68H,6-11,15,26,28-30,32-34,36H2,1-5H3,(H,61,70)(H,63,71)(H,64,72)(H,66,69)/b21-18+/t41?,46?,48-,50+,55-/m1/s1
• InChIKey: FQJIAZFVQIVPDH-KFDZANQISA-N
• XLogP: 9.51
• TPSA: 191.95 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 24
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1058.79
LogP ≤ 5	9.51
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[3-(4-chlorophenyl)cyclobutyl]ethenyl]-N-[[3-[2-[[9-[[(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]-9-oxononyl]amino]-2-oxoethyl]phenyl]methyl]-5-methoxypyridine-2-carboxamide?

The IUPAC name of 4-[(E)-2-[3-(4-chlorophenyl)cyclobutyl]ethenyl]-N-[[3-[2-[[9-[[(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]-9-oxononyl]amino]-2-oxoethyl]phenyl]methyl]-5-methoxypyridine-2-carboxamide (CID 169007993) is 4-[(E)-2-[3-(4-chlorophenyl)cyclobutyl]ethenyl]-N-[[3-[2-[[9-[[(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]-9-oxononyl]amino]-2-oxoethyl]phenyl]methyl]-5-methoxypyridine-2-carboxamide.

What is the SMILES notation for 4-[(E)-2-[3-(4-chlorophenyl)cyclobutyl]ethenyl]-N-[[3-[2-[[9-[[(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]-9-oxononyl]amino]-2-oxoethyl]phenyl]methyl]-5-methoxypyridine-2-carboxamide?

The canonical SMILES for 4-[(E)-2-[3-(4-chlorophenyl)cyclobutyl]ethenyl]-N-[[3-[2-[[9-[[(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]-9-oxononyl]amino]-2-oxoethyl]phenyl]methyl]-5-methoxypyridine-2-carboxamide is COc1cnc(C(=O)NCc2cccc(CC(=O)NCCCCCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)c2)cc1/C=C/C1CC(c2ccc(Cl)cc2)C1.

What is the InChIKey of 4-[(E)-2-[3-(4-chlorophenyl)cyclobutyl]ethenyl]-N-[[3-[2-[[9-[[(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]-9-oxononyl]amino]-2-oxoethyl]phenyl]methyl]-5-methoxypyridine-2-carboxamide?

The InChIKey is FQJIAZFVQIVPDH-KFDZANQISA-N. The full InChI is InChI=1S/C59H72ClN7O7S/c1-38-54(75-37-65-38)44-19-16-39(17-20-44)33-64-57(72)50-32-48(68)36-67(50)58(73)55(59(2,3)4)66-52(69)15-10-8-6-7-9-11-26-61-53(70)30-40-13-12-14-42(27-40)34-63-56(71)49-31-45(51(74-5)35-62-49)21-18-41-28-46(29-41)43-22-24-47(60)25-23-43/h12-14,16-25,27,31,35,37,41,46,48,50,55,68H,6-11,15,26,28-30,32-34,36H2,1-5H3,(H,61,70)(H,63,71)(H,64,72)(H,66,69)/b21-18+/t41?,46?,48-,50+,55-/m1/s1.

What are the key properties of 4-[(E)-2-[3-(4-chlorophenyl)cyclobutyl]ethenyl]-N-[[3-[2-[[9-[[(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]-9-oxononyl]amino]-2-oxoethyl]phenyl]methyl]-5-methoxypyridine-2-carboxamide?

4-[(E)-2-[3-(4-chlorophenyl)cyclobutyl]ethenyl]-N-[[3-[2-[[9-[[(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]-9-oxononyl]amino]-2-oxoethyl]phenyl]methyl]-5-methoxypyridine-2-carboxamide has a molecular weight of 1058.79 g/mol, XLogP of 9.51, 24 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-2-[3-(4-chlorophenyl)cyclobutyl]ethenyl]-N-[[3-[2-[[9-[[(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]-9-oxononyl]amino]-2-oxoethyl]phenyl]methyl]-5-methoxypyridine-2-carboxamide is sourced from PubChem (CID 169007993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).