2-[3-cyano-4-[3-[7-[(3R)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl]oxy-7-oxoheptanoyl]oxy-2-methylpropoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid

C43H55N3O10S — CID 59432708

IUPAC2-[3-cyano-4-[3-[7-[(3R)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl]oxy-7-oxoheptanoyl]oxy-2-methylpropoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCOc1ccc(CCO[C@@H]2CCCC[C@H]2N2CC[C@@H](OC(=O)CCCCCC(=O)OCC(C)COc3ccc(-c4nc(C)c(C(=O)O)s4)cc3C#N)C2)cc1OC
InChIInChI=1S/C43H55N3O10S/c1-28(26-54-35-17-15-31(23-32(35)24-44)42-45-29(2)41(57-42)43(49)50)27-55-39(47)12-6-5-7-13-40(48)56-33-18-20-46(25-33)34-10-8-9-11-36(34)53-21-19-30-14-16-37(51-3)38(22-30)52-4/h14-17,22-23,28,33-34,36H,5-13,18-21,25-27H2,1-4H3,(H,49,50)/t28?,33-,34-,36-/m1/s1
InChIKeyBVIMKFPVTUIUSN-DQNYVOOISA-N
MW805.99 g/mol
LogP7.40
Rot. Bonds21

About 2-[3-cyano-4-[3-[7-[(3R)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl]oxy-7-oxoheptanoyl]oxy-2-methylpropoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid

2-[3-cyano-4-[3-[7-[(3R)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl]oxy-7-oxoheptanoyl]oxy-2-methylpropoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 59432708) has the molecular formula C43H55N3O10S and a molecular weight of 805.99 g/mol. Its IUPAC name is 2-[3-cyano-4-[3-[7-[(3R)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl]oxy-7-oxoheptanoyl]oxy-2-methylpropoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[3-cyano-4-[3-[7-[(3R)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl]oxy-7-oxoheptanoyl]oxy-2-methylpropoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID59432708
Molecular FormulaC43H55N3O10S
Molecular Weight805.99 g/mol
Exact Mass805.36
IUPAC Name2-[3-cyano-4-[3-[7-[(3R)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl]oxy-7-oxoheptanoyl]oxy-2-methylpropoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCOc1ccc(CCO[C@@H]2CCCC[C@H]2N2CC[C@@H](OC(=O)CCCCCC(=O)OCC(C)COc3ccc(-c4nc(C)c(C(=O)O)s4)cc3C#N)C2)cc1OC
InChIInChI=1S/C43H55N3O10S/c1-28(26-54-35-17-15-31(23-32(35)24-44)42-45-29(2)41(57-42)43(49)50)27-55-39(47)12-6-5-7-13-40(48)56-33-18-20-46(25-33)34-10-8-9-11-36(34)53-21-19-30-14-16-37(51-3)38(22-30)52-4/h14-17,22-23,28,33-34,36H,5-13,18-21,25-27H2,1-4H3,(H,49,50)/t28?,33-,34-,36-/m1/s1
InChIKeyBVIMKFPVTUIUSN-DQNYVOOISA-N
XLogP7.40
TPSA166.74 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500805.99
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2-[3-cyano-4-[3-[7-[(3R)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl]oxy-7-oxoheptanoyl]oxy-2-methylpropoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-4-[3-[7-[(3R)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl]oxy-7-oxoheptanoyl]oxy-2-methylpropoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[3-cyano-4-[3-[7-[(3R)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl]oxy-7-oxoheptanoyl]oxy-2-methylpropoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 59432708) is 2-[3-cyano-4-[3-[7-[(3R)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl]oxy-7-oxoheptanoyl]oxy-2-methylpropoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[3-cyano-4-[3-[7-[(3R)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl]oxy-7-oxoheptanoyl]oxy-2-methylpropoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[3-cyano-4-[3-[7-[(3R)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl]oxy-7-oxoheptanoyl]oxy-2-methylpropoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid is COc1ccc(CCO[C@@H]2CCCC[C@H]2N2CC[C@@H](OC(=O)CCCCCC(=O)OCC(C)COc3ccc(-c4nc(C)c(C(=O)O)s4)cc3C#N)C2)cc1OC.
What is the InChIKey of 2-[3-cyano-4-[3-[7-[(3R)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl]oxy-7-oxoheptanoyl]oxy-2-methylpropoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is BVIMKFPVTUIUSN-DQNYVOOISA-N. The full InChI is InChI=1S/C43H55N3O10S/c1-28(26-54-35-17-15-31(23-32(35)24-44)42-45-29(2)41(57-42)43(49)50)27-55-39(47)12-6-5-7-13-40(48)56-33-18-20-46(25-33)34-10-8-9-11-36(34)53-21-19-30-14-16-37(51-3)38(22-30)52-4/h14-17,22-23,28,33-34,36H,5-13,18-21,25-27H2,1-4H3,(H,49,50)/t28?,33-,34-,36-/m1/s1.
What are the key properties of 2-[3-cyano-4-[3-[7-[(3R)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl]oxy-7-oxoheptanoyl]oxy-2-methylpropoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[3-cyano-4-[3-[7-[(3R)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl]oxy-7-oxoheptanoyl]oxy-2-methylpropoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 805.99 g/mol, XLogP of 7.40, 21 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-4-[3-[7-[(3R)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl]oxy-7-oxoheptanoyl]oxy-2-methylpropoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 59432708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).