methyl 2-[[4-[2-[butanoyl(3-cyclopentylpropanoyl)sulfamoyl]phenyl]phenyl]methylamino]-1-[4-(3-cyclopentylpropanoyloxy)benzoyl]pyrrolidine-2-carboxylate

C46H57N3O9S — CID 139683898

IUPACmethyl 2-[[4-[2-[butanoyl(3-cyclopentylpropanoyl)sulfamoyl]phenyl]phenyl]methylamino]-1-[4-(3-cyclopentylpropanoyloxy)benzoyl]pyrrolidine-2-carboxylate
SMILESCCCC(=O)N(C(=O)CCC1CCCC1)S(=O)(=O)c1ccccc1-c1ccc(CNC2(C(=O)OC)CCCN2C(=O)c2ccc(OC(=O)CCC3CCCC3)cc2)cc1
InChIInChI=1S/C46H57N3O9S/c1-3-11-41(50)49(42(51)28-20-33-12-4-5-13-33)59(55,56)40-17-9-8-16-39(40)36-22-18-35(19-23-36)32-47-46(45(54)57-2)30-10-31-48(46)44(53)37-24-26-38(27-25-37)58-43(52)29-21-34-14-6-7-15-34/h8-9,16-19,22-27,33-34,47H,3-7,10-15,20-21,28-32H2,1-2H3
InChIKeyMUCGWBXBFAKWAZ-UHFFFAOYSA-N
MW828.04 g/mol
LogP7.94
Rot. Bonds17

About methyl 2-[[4-[2-[butanoyl(3-cyclopentylpropanoyl)sulfamoyl]phenyl]phenyl]methylamino]-1-[4-(3-cyclopentylpropanoyloxy)benzoyl]pyrrolidine-2-carboxylate

methyl 2-[[4-[2-[butanoyl(3-cyclopentylpropanoyl)sulfamoyl]phenyl]phenyl]methylamino]-1-[4-(3-cyclopentylpropanoyloxy)benzoyl]pyrrolidine-2-carboxylate (PubChem CID 139683898) has the molecular formula C46H57N3O9S and a molecular weight of 828.04 g/mol. Its IUPAC name is methyl 2-[[4-[2-[butanoyl(3-cyclopentylpropanoyl)sulfamoyl]phenyl]phenyl]methylamino]-1-[4-(3-cyclopentylpropanoyloxy)benzoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[4-[2-[butanoyl(3-cyclopentylpropanoyl)sulfamoyl]phenyl]phenyl]methylamino]-1-[4-(3-cyclopentylpropanoyloxy)benzoyl]pyrrolidine-2-carboxylate
PubChem CID139683898
Molecular FormulaC46H57N3O9S
Molecular Weight828.04 g/mol
Exact Mass827.38
IUPAC Namemethyl 2-[[4-[2-[butanoyl(3-cyclopentylpropanoyl)sulfamoyl]phenyl]phenyl]methylamino]-1-[4-(3-cyclopentylpropanoyloxy)benzoyl]pyrrolidine-2-carboxylate
SMILESCCCC(=O)N(C(=O)CCC1CCCC1)S(=O)(=O)c1ccccc1-c1ccc(CNC2(C(=O)OC)CCCN2C(=O)c2ccc(OC(=O)CCC3CCCC3)cc2)cc1
InChIInChI=1S/C46H57N3O9S/c1-3-11-41(50)49(42(51)28-20-33-12-4-5-13-33)59(55,56)40-17-9-8-16-39(40)36-22-18-35(19-23-36)32-47-46(45(54)57-2)30-10-31-48(46)44(53)37-24-26-38(27-25-37)58-43(52)29-21-34-14-6-7-15-34/h8-9,16-19,22-27,33-34,47H,3-7,10-15,20-21,28-32H2,1-2H3
InChIKeyMUCGWBXBFAKWAZ-UHFFFAOYSA-N
XLogP7.94
TPSA156.46 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.04
LogP ≤ 57.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-[2-[butanoyl(3-cyclopentylpropanoyl)sulfamoyl]phenyl]phenyl]methylamino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 139684063
(2S)-2-[[(2S)-2-[[4-[2-(phenylmethoxycarbonylsulfamoyl)phenyl]phenyl]methyl]butanoyl]amino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 139684113
[4-[methyl-(4-methylbenzoyl)amino]phenyl] 3-cyclopentylpropanoate
CID 60594598
[4-(3-cyclopentylpropanoyloxy)phenyl]methyl 2-methylpropanoate
CID 171426105
N-[(4-butoxyphenyl)methyl]-3-cyclohexylpropanamide
CID 73253877
[10-(3-cyclohexylpropanoyloxy)anthracen-9-yl] 3-cyclohexylpropanoate
CID 145382727
methyl 1-(benzylamino)-3-ethylcyclopentane-1-carboxylate
CID 64513799
N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclohexanecarboxamide
CID 142837148
cyclopropylmethyl 2-[(1-benzoyl-2-methylpyrrolidine-2-carbonyl)amino]acetate
CID 56805895
N-[[4-[2-(2-hydroxyethyl)piperidine-1-carbonyl]phenyl]methyl]-2,2-dimethylpropanamide
CID 75393000
1-N-[(4-phenoxyphenyl)methyl]-2-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclopentane-1,2-dicarboxamide
CID 142836975
N-cyano-2-[4-(2-cyclohexylethyl)phenyl]benzenesulfonamide
CID 15406904

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[2-[butanoyl(3-cyclopentylpropanoyl)sulfamoyl]phenyl]phenyl]methylamino]-1-[4-(3-cyclopentylpropanoyloxy)benzoyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl 2-[[4-[2-[butanoyl(3-cyclopentylpropanoyl)sulfamoyl]phenyl]phenyl]methylamino]-1-[4-(3-cyclopentylpropanoyloxy)benzoyl]pyrrolidine-2-carboxylate (CID 139683898) is methyl 2-[[4-[2-[butanoyl(3-cyclopentylpropanoyl)sulfamoyl]phenyl]phenyl]methylamino]-1-[4-(3-cyclopentylpropanoyloxy)benzoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 2-[[4-[2-[butanoyl(3-cyclopentylpropanoyl)sulfamoyl]phenyl]phenyl]methylamino]-1-[4-(3-cyclopentylpropanoyloxy)benzoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 2-[[4-[2-[butanoyl(3-cyclopentylpropanoyl)sulfamoyl]phenyl]phenyl]methylamino]-1-[4-(3-cyclopentylpropanoyloxy)benzoyl]pyrrolidine-2-carboxylate is CCCC(=O)N(C(=O)CCC1CCCC1)S(=O)(=O)c1ccccc1-c1ccc(CNC2(C(=O)OC)CCCN2C(=O)c2ccc(OC(=O)CCC3CCCC3)cc2)cc1.
What is the InChIKey of methyl 2-[[4-[2-[butanoyl(3-cyclopentylpropanoyl)sulfamoyl]phenyl]phenyl]methylamino]-1-[4-(3-cyclopentylpropanoyloxy)benzoyl]pyrrolidine-2-carboxylate?
The InChIKey is MUCGWBXBFAKWAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H57N3O9S/c1-3-11-41(50)49(42(51)28-20-33-12-4-5-13-33)59(55,56)40-17-9-8-16-39(40)36-22-18-35(19-23-36)32-47-46(45(54)57-2)30-10-31-48(46)44(53)37-24-26-38(27-25-37)58-43(52)29-21-34-14-6-7-15-34/h8-9,16-19,22-27,33-34,47H,3-7,10-15,20-21,28-32H2,1-2H3.
What are the key properties of methyl 2-[[4-[2-[butanoyl(3-cyclopentylpropanoyl)sulfamoyl]phenyl]phenyl]methylamino]-1-[4-(3-cyclopentylpropanoyloxy)benzoyl]pyrrolidine-2-carboxylate?
methyl 2-[[4-[2-[butanoyl(3-cyclopentylpropanoyl)sulfamoyl]phenyl]phenyl]methylamino]-1-[4-(3-cyclopentylpropanoyloxy)benzoyl]pyrrolidine-2-carboxylate has a molecular weight of 828.04 g/mol, XLogP of 7.94, 17 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[2-[butanoyl(3-cyclopentylpropanoyl)sulfamoyl]phenyl]phenyl]methylamino]-1-[4-(3-cyclopentylpropanoyloxy)benzoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 139683898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).