methyl 1-(benzenesulfonyl)-5-(cyclopropylmethylcarbamoyl)-2,4-diphenylpyrrolidine-3-carboxylate

C29H30N2O5S — CID 23850457

IUPACmethyl 1-(benzenesulfonyl)-5-(cyclopropylmethylcarbamoyl)-2,4-diphenylpyrrolidine-3-carboxylate
SMILESCOC(=O)C1C(c2ccccc2)C(C(=O)NCC2CC2)N(S(=O)(=O)c2ccccc2)C1c1ccccc1
InChIInChI=1S/C29H30N2O5S/c1-36-29(33)25-24(21-11-5-2-6-12-21)27(28(32)30-19-20-17-18-20)31(26(25)22-13-7-3-8-14-22)37(34,35)23-15-9-4-10-16-23/h2-16,20,24-27H,17-19H2,1H3,(H,30,32)
InChIKeyASCMPFMWWVVEMV-UHFFFAOYSA-N
MW518.64 g/mol
LogP3.90
Rot. Bonds8

About methyl 1-(benzenesulfonyl)-5-(cyclopropylmethylcarbamoyl)-2,4-diphenylpyrrolidine-3-carboxylate

methyl 1-(benzenesulfonyl)-5-(cyclopropylmethylcarbamoyl)-2,4-diphenylpyrrolidine-3-carboxylate (PubChem CID 23850457) has the molecular formula C29H30N2O5S and a molecular weight of 518.64 g/mol. Its IUPAC name is methyl 1-(benzenesulfonyl)-5-(cyclopropylmethylcarbamoyl)-2,4-diphenylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(benzenesulfonyl)-5-(cyclopropylmethylcarbamoyl)-2,4-diphenylpyrrolidine-3-carboxylate
PubChem CID23850457
Molecular FormulaC29H30N2O5S
Molecular Weight518.64 g/mol
Exact Mass518.19
IUPAC Namemethyl 1-(benzenesulfonyl)-5-(cyclopropylmethylcarbamoyl)-2,4-diphenylpyrrolidine-3-carboxylate
SMILESCOC(=O)C1C(c2ccccc2)C(C(=O)NCC2CC2)N(S(=O)(=O)c2ccccc2)C1c1ccccc1
InChIInChI=1S/C29H30N2O5S/c1-36-29(33)25-24(21-11-5-2-6-12-21)27(28(32)30-19-20-17-18-20)31(26(25)22-13-7-3-8-14-22)37(34,35)23-15-9-4-10-16-23/h2-16,20,24-27H,17-19H2,1H3,(H,30,32)
InChIKeyASCMPFMWWVVEMV-UHFFFAOYSA-N
XLogP3.90
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.64
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-(cyclopropylmethylcarbamoyl)-1-(morpholine-4-carbonyl)-2,4-diphenylpyrrolidine-3-carboxylate
CID 23741153
methyl 2,4-diphenyl-1-(2-phenylacetyl)-5-(propylcarbamoyl)pyrrolidine-3-carboxylate
CID 23905057
methyl 1-(4-fluorobenzoyl)-2,4-diphenyl-5-(prop-2-enylcarbamoyl)pyrrolidine-3-carboxylate
CID 23932543
methyl (2S,3aS,7aR)-1-(benzenesulfonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 124794051
methyl 1-(3,3-dimethylbutanoyl)-2,4-diphenyl-5-(2-phenylethylcarbamoyl)pyrrolidine-3-carboxylate
CID 23911878
dimethyl (2R,3S,4S,5R)-1-methyl-2,5-diphenylpyrrolidine-3,4-dicarboxylate
CID 13169497
(2R,3S)-N-(cyclopropylmethyl)-3-methyl-2-phenylazetidine-1-carboxamide
CID 99774852
methyl 3-phenyl-1-(2-trimethylsilylethylsulfonyl)aziridine-2-carboxylate
CID 15370769
cis-(2S,4R)-3-methoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid
CID 686165
methyl 1-(benzenesulfonyl)pyrrolidine-2-carboxylate
CID 610805
ethyl 4-[[4-methoxycarbonyl-3,5-diphenyl-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]piperidine-1-carboxylate
CID 23989361
(3S,6S)-1-benzyl-N-(cyclopropylmethyl)-6-phenylpiperidine-3-carboxamide
CID 98754943

Frequently Asked Questions

What is the IUPAC name of methyl 1-(benzenesulfonyl)-5-(cyclopropylmethylcarbamoyl)-2,4-diphenylpyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-(benzenesulfonyl)-5-(cyclopropylmethylcarbamoyl)-2,4-diphenylpyrrolidine-3-carboxylate (CID 23850457) is methyl 1-(benzenesulfonyl)-5-(cyclopropylmethylcarbamoyl)-2,4-diphenylpyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-(benzenesulfonyl)-5-(cyclopropylmethylcarbamoyl)-2,4-diphenylpyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-(benzenesulfonyl)-5-(cyclopropylmethylcarbamoyl)-2,4-diphenylpyrrolidine-3-carboxylate is COC(=O)C1C(c2ccccc2)C(C(=O)NCC2CC2)N(S(=O)(=O)c2ccccc2)C1c1ccccc1.
What is the InChIKey of methyl 1-(benzenesulfonyl)-5-(cyclopropylmethylcarbamoyl)-2,4-diphenylpyrrolidine-3-carboxylate?
The InChIKey is ASCMPFMWWVVEMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O5S/c1-36-29(33)25-24(21-11-5-2-6-12-21)27(28(32)30-19-20-17-18-20)31(26(25)22-13-7-3-8-14-22)37(34,35)23-15-9-4-10-16-23/h2-16,20,24-27H,17-19H2,1H3,(H,30,32).
What are the key properties of methyl 1-(benzenesulfonyl)-5-(cyclopropylmethylcarbamoyl)-2,4-diphenylpyrrolidine-3-carboxylate?
methyl 1-(benzenesulfonyl)-5-(cyclopropylmethylcarbamoyl)-2,4-diphenylpyrrolidine-3-carboxylate has a molecular weight of 518.64 g/mol, XLogP of 3.90, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(benzenesulfonyl)-5-(cyclopropylmethylcarbamoyl)-2,4-diphenylpyrrolidine-3-carboxylate is sourced from PubChem (CID 23850457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).