(E)-3-[4-[2-[2-[4-[2-[2-[[3,3-dimethyl-1-[2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]cyclohexyl]-3-hydroxy-2-(2,4,6-trimethylphenyl)prop-2-enoic acid

C53H76N6O9S — CID 170976597

About (E)-3-[4-[2-[2-[4-[2-[2-[[3,3-dimethyl-1-[2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]cyclohexyl]-3-hydroxy-2-(2,4,6-trimethylphenyl)prop-2-enoic acid

(E)-3-[4-[2-[2-[4-[2-[2-[[3,3-dimethyl-1-[2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]cyclohexyl]-3-hydroxy-2-(2,4,6-trimethylphenyl)prop-2-enoic acid (PubChem CID 170976597) has the molecular formula C53H76N6O9S and a molecular weight of 973.29 g/mol. Its IUPAC name is (E)-3-[4-[2-[2-[4-[2-[2-[[3,3-dimethyl-1-[2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]cyclohexyl]-3-hydroxy-2-(2,4,6-trimethylphenyl)prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[4-[2-[2-[4-[2-[2-[[3,3-dimethyl-1-[2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]cyclohexyl]-3-hydroxy-2-(2,4,6-trimethylphenyl)prop-2-enoic acid
• PubChem CID: 170976597
• Molecular Formula: C53H76N6O9S
• Molecular Weight: 973.29 g/mol
• Exact Mass: 972.54
• IUPAC Name: (E)-3-[4-[2-[2-[4-[2-[2-[[3,3-dimethyl-1-[2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]cyclohexyl]-3-hydroxy-2-(2,4,6-trimethylphenyl)prop-2-enoic acid
• SMILES: Cc1cc(C)c(/C(C(=O)O)=C(\O)C2CCC(OCCOCCN3CCN(CCOCC(=O)NC(C(=O)N4CCCC4C(=O)NC(C)c4ccc(-c5scnc5C)cc4)C(C)(C)C)CC3)CC2)c(C)c1
• InChI: InChI=1S/C53H76N6O9S/c1-34-30-35(2)45(36(3)31-34)46(52(64)65)47(61)40-15-17-42(18-16-40)68-29-28-66-26-24-57-20-22-58(23-21-57)25-27-67-32-44(60)56-49(53(6,7)8)51(63)59-19-9-10-43(59)50(62)55-37(4)39-11-13-41(14-12-39)48-38(5)54-33-69-48/h11-14,30-31,33,37,40,42-43,49,61H,9-10,15-29,32H2,1-8H3,(H,55,62)(H,56,60)(H,64,65)/b47-46+
• InChIKey: ALKNBFFXGLEKPL-CPHIHMHPSA-N
• XLogP: 7.02
• TPSA: 183.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	973.29
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[2-[2-[4-[2-[2-[[3,3-dimethyl-1-[2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]cyclohexyl]-3-hydroxy-2-(2,4,6-trimethylphenyl)prop-2-enoic acid?

The IUPAC name of (E)-3-[4-[2-[2-[4-[2-[2-[[3,3-dimethyl-1-[2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]cyclohexyl]-3-hydroxy-2-(2,4,6-trimethylphenyl)prop-2-enoic acid (CID 170976597) is (E)-3-[4-[2-[2-[4-[2-[2-[[3,3-dimethyl-1-[2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]cyclohexyl]-3-hydroxy-2-(2,4,6-trimethylphenyl)prop-2-enoic acid.

What is the SMILES notation for (E)-3-[4-[2-[2-[4-[2-[2-[[3,3-dimethyl-1-[2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]cyclohexyl]-3-hydroxy-2-(2,4,6-trimethylphenyl)prop-2-enoic acid?

The canonical SMILES for (E)-3-[4-[2-[2-[4-[2-[2-[[3,3-dimethyl-1-[2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]cyclohexyl]-3-hydroxy-2-(2,4,6-trimethylphenyl)prop-2-enoic acid is Cc1cc(C)c(/C(C(=O)O)=C(\O)C2CCC(OCCOCCN3CCN(CCOCC(=O)NC(C(=O)N4CCCC4C(=O)NC(C)c4ccc(-c5scnc5C)cc4)C(C)(C)C)CC3)CC2)c(C)c1.

What is the InChIKey of (E)-3-[4-[2-[2-[4-[2-[2-[[3,3-dimethyl-1-[2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]cyclohexyl]-3-hydroxy-2-(2,4,6-trimethylphenyl)prop-2-enoic acid?

The InChIKey is ALKNBFFXGLEKPL-CPHIHMHPSA-N. The full InChI is InChI=1S/C53H76N6O9S/c1-34-30-35(2)45(36(3)31-34)46(52(64)65)47(61)40-15-17-42(18-16-40)68-29-28-66-26-24-57-20-22-58(23-21-57)25-27-67-32-44(60)56-49(53(6,7)8)51(63)59-19-9-10-43(59)50(62)55-37(4)39-11-13-41(14-12-39)48-38(5)54-33-69-48/h11-14,30-31,33,37,40,42-43,49,61H,9-10,15-29,32H2,1-8H3,(H,55,62)(H,56,60)(H,64,65)/b47-46+.

What are the key properties of (E)-3-[4-[2-[2-[4-[2-[2-[[3,3-dimethyl-1-[2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]cyclohexyl]-3-hydroxy-2-(2,4,6-trimethylphenyl)prop-2-enoic acid?

(E)-3-[4-[2-[2-[4-[2-[2-[[3,3-dimethyl-1-[2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]cyclohexyl]-3-hydroxy-2-(2,4,6-trimethylphenyl)prop-2-enoic acid has a molecular weight of 973.29 g/mol, XLogP of 7.02, 21 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[2-[2-[4-[2-[2-[[3,3-dimethyl-1-[2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]cyclohexyl]-3-hydroxy-2-(2,4,6-trimethylphenyl)prop-2-enoic acid is sourced from PubChem (CID 170976597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).