2,2-dimethylpropanoyloxymethyl 2-[[3-[4-[2-(3-cyclopentylpropanoylsulfamoyl)phenyl]phenyl]-2-methylpropanoyl]amino]-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxylate

C41H50N4O9S — CID 139683916

IUPAC2,2-dimethylpropanoyloxymethyl 2-[[3-[4-[2-(3-cyclopentylpropanoylsulfamoyl)phenyl]phenyl]-2-methylpropanoyl]amino]-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxylate
SMILESCC(Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)CCC2CCCC2)cc1)C(=O)NC1(C(=O)OCOC(=O)C(C)(C)C)CCCN1C(=O)c1cccnc1
InChIInChI=1S/C41H50N4O9S/c1-28(25-30-16-19-31(20-17-30)33-14-7-8-15-34(33)55(51,52)44-35(46)21-18-29-11-5-6-12-29)36(47)43-41(39(50)54-27-53-38(49)40(2,3)4)22-10-24-45(41)37(48)32-13-9-23-42-26-32/h7-9,13-17,19-20,23,26,28-29H,5-6,10-12,18,21-22,24-25,27H2,1-4H3,(H,43,47)(H,44,46)
InChIKeyFKIXFHIDKVNNQN-UHFFFAOYSA-N
MW774.94 g/mol
LogP5.54
Rot. Bonds14

About 2,2-dimethylpropanoyloxymethyl 2-[[3-[4-[2-(3-cyclopentylpropanoylsulfamoyl)phenyl]phenyl]-2-methylpropanoyl]amino]-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxylate

2,2-dimethylpropanoyloxymethyl 2-[[3-[4-[2-(3-cyclopentylpropanoylsulfamoyl)phenyl]phenyl]-2-methylpropanoyl]amino]-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxylate (PubChem CID 139683916) has the molecular formula C41H50N4O9S and a molecular weight of 774.94 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl 2-[[3-[4-[2-(3-cyclopentylpropanoylsulfamoyl)phenyl]phenyl]-2-methylpropanoyl]amino]-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name2,2-dimethylpropanoyloxymethyl 2-[[3-[4-[2-(3-cyclopentylpropanoylsulfamoyl)phenyl]phenyl]-2-methylpropanoyl]amino]-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxylate
PubChem CID139683916
Molecular FormulaC41H50N4O9S
Molecular Weight774.94 g/mol
Exact Mass774.33
IUPAC Name2,2-dimethylpropanoyloxymethyl 2-[[3-[4-[2-(3-cyclopentylpropanoylsulfamoyl)phenyl]phenyl]-2-methylpropanoyl]amino]-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxylate
SMILESCC(Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)CCC2CCCC2)cc1)C(=O)NC1(C(=O)OCOC(=O)C(C)(C)C)CCCN1C(=O)c1cccnc1
InChIInChI=1S/C41H50N4O9S/c1-28(25-30-16-19-31(20-17-30)33-14-7-8-15-34(33)55(51,52)44-35(46)21-18-29-11-5-6-12-29)36(47)43-41(39(50)54-27-53-38(49)40(2,3)4)22-10-24-45(41)37(48)32-13-9-23-42-26-32/h7-9,13-17,19-20,23,26,28-29H,5-6,10-12,18,21-22,24-25,27H2,1-4H3,(H,43,47)(H,44,46)
InChIKeyFKIXFHIDKVNNQN-UHFFFAOYSA-N
XLogP5.54
TPSA178.14 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.94
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoyloxymethyl 2-[[3-[4-[2-(3-cyclopentylpropanoylsulfamoyl)phenyl]phenyl]-2-methylpropanoyl]amino]-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxylate?
The IUPAC name of 2,2-dimethylpropanoyloxymethyl 2-[[3-[4-[2-(3-cyclopentylpropanoylsulfamoyl)phenyl]phenyl]-2-methylpropanoyl]amino]-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxylate (CID 139683916) is 2,2-dimethylpropanoyloxymethyl 2-[[3-[4-[2-(3-cyclopentylpropanoylsulfamoyl)phenyl]phenyl]-2-methylpropanoyl]amino]-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for 2,2-dimethylpropanoyloxymethyl 2-[[3-[4-[2-(3-cyclopentylpropanoylsulfamoyl)phenyl]phenyl]-2-methylpropanoyl]amino]-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for 2,2-dimethylpropanoyloxymethyl 2-[[3-[4-[2-(3-cyclopentylpropanoylsulfamoyl)phenyl]phenyl]-2-methylpropanoyl]amino]-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxylate is CC(Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)CCC2CCCC2)cc1)C(=O)NC1(C(=O)OCOC(=O)C(C)(C)C)CCCN1C(=O)c1cccnc1.
What is the InChIKey of 2,2-dimethylpropanoyloxymethyl 2-[[3-[4-[2-(3-cyclopentylpropanoylsulfamoyl)phenyl]phenyl]-2-methylpropanoyl]amino]-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxylate?
The InChIKey is FKIXFHIDKVNNQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H50N4O9S/c1-28(25-30-16-19-31(20-17-30)33-14-7-8-15-34(33)55(51,52)44-35(46)21-18-29-11-5-6-12-29)36(47)43-41(39(50)54-27-53-38(49)40(2,3)4)22-10-24-45(41)37(48)32-13-9-23-42-26-32/h7-9,13-17,19-20,23,26,28-29H,5-6,10-12,18,21-22,24-25,27H2,1-4H3,(H,43,47)(H,44,46).
What are the key properties of 2,2-dimethylpropanoyloxymethyl 2-[[3-[4-[2-(3-cyclopentylpropanoylsulfamoyl)phenyl]phenyl]-2-methylpropanoyl]amino]-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxylate?
2,2-dimethylpropanoyloxymethyl 2-[[3-[4-[2-(3-cyclopentylpropanoylsulfamoyl)phenyl]phenyl]-2-methylpropanoyl]amino]-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxylate has a molecular weight of 774.94 g/mol, XLogP of 5.54, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropanoyloxymethyl 2-[[3-[4-[2-(3-cyclopentylpropanoylsulfamoyl)phenyl]phenyl]-2-methylpropanoyl]amino]-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 139683916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).