[2-[1-[1-[(4-methylphenyl)methylcarbamoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-oxoethyl] benzoate

C27H31N3O5 — CID 19437102

IUPAC[2-[1-[1-[(4-methylphenyl)methylcarbamoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-oxoethyl] benzoate
SMILESCc1ccc(CNC(=O)N2CCCC2C(=O)N2CCCC2C(=O)COC(=O)c2ccccc2)cc1
InChIInChI=1S/C27H31N3O5/c1-19-11-13-20(14-12-19)17-28-27(34)30-16-6-10-23(30)25(32)29-15-5-9-22(29)24(31)18-35-26(33)21-7-3-2-4-8-21/h2-4,7-8,11-14,22-23H,5-6,9-10,15-18H2,1H3,(H,28,34)
InChIKeyFCNDQBXGKYHDNO-UHFFFAOYSA-N
MW477.56 g/mol
LogP3.09
Rot. Bonds7

About [2-[1-[1-[(4-methylphenyl)methylcarbamoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-oxoethyl] benzoate

[2-[1-[1-[(4-methylphenyl)methylcarbamoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-oxoethyl] benzoate (PubChem CID 19437102) has the molecular formula C27H31N3O5 and a molecular weight of 477.56 g/mol. Its IUPAC name is [2-[1-[1-[(4-methylphenyl)methylcarbamoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-oxoethyl] benzoate.

Molecular Properties

Compound Name[2-[1-[1-[(4-methylphenyl)methylcarbamoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-oxoethyl] benzoate
PubChem CID19437102
Molecular FormulaC27H31N3O5
Molecular Weight477.56 g/mol
Exact Mass477.23
IUPAC Name[2-[1-[1-[(4-methylphenyl)methylcarbamoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-oxoethyl] benzoate
SMILESCc1ccc(CNC(=O)N2CCCC2C(=O)N2CCCC2C(=O)COC(=O)c2ccccc2)cc1
InChIInChI=1S/C27H31N3O5/c1-19-11-13-20(14-12-19)17-28-27(34)30-16-6-10-23(30)25(32)29-15-5-9-22(29)24(31)18-35-26(33)21-7-3-2-4-8-21/h2-4,7-8,11-14,22-23H,5-6,9-10,15-18H2,1H3,(H,28,34)
InChIKeyFCNDQBXGKYHDNO-UHFFFAOYSA-N
XLogP3.09
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[1-[1-[(4-methylphenyl)methylcarbamoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-oxoethyl] benzoate with MolForge

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Related Compounds

Methyl 4-[[4-(2-methylpropyl)-2,5-dioxoimidazolidin-1-yl]methyl]benzoate
CID 4792670
4-[(2,4-Dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]benzoic acid methyl ester
CID 2622544
methyl 4-[4-[methyl-[(3S)-1-[(3S)-3-(3-phenylpropylamino)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]carbamoyl]phenyl]benzoate
CID 44415467
Methyl 4-[(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]benzoate
CID 2111186
Methyl 4-[(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)methyl]benzoate
CID 15945436
[(3S)-3-[[(2S)-2-[[(2S)-2-benzamido-3-methylbutanoyl]amino]propanoyl]amino]-2-oxoheptyl] benzoate
CID 44386607
Methyl 4-[4-(2,5-dioxoimidazolidin-4-yl)phenyl]benzoate
CID 57400733
4-[({1-[(Benzyloxy)carbonyl]prolyl}amino)methyl]benzoic acid
CID 3751294
Methyl 4-[(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)methyl]benzoate
CID 5042654
benzyl N-[4-[(2S,4S)-3-benzoyl-2-tert-butyl-1-methyl-5-oxoimidazolidin-4-yl]butyl]carbamate
CID 13967652
benzyl N-[4-[(2S,4R)-3-benzoyl-2-tert-butyl-1,4-dimethyl-5-oxoimidazolidin-4-yl]butyl]carbamate
CID 13967656
1-O-benzyl 5-O-methyl (5S)-3-benzoyl-2-oxoimidazolidine-1,5-dicarboxylate
CID 385476

Frequently Asked Questions

What is the IUPAC name of [2-[1-[1-[(4-methylphenyl)methylcarbamoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-oxoethyl] benzoate?
The IUPAC name of [2-[1-[1-[(4-methylphenyl)methylcarbamoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-oxoethyl] benzoate (CID 19437102) is [2-[1-[1-[(4-methylphenyl)methylcarbamoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-oxoethyl] benzoate.
What is the SMILES notation for [2-[1-[1-[(4-methylphenyl)methylcarbamoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-oxoethyl] benzoate?
The canonical SMILES for [2-[1-[1-[(4-methylphenyl)methylcarbamoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-oxoethyl] benzoate is Cc1ccc(CNC(=O)N2CCCC2C(=O)N2CCCC2C(=O)COC(=O)c2ccccc2)cc1.
What is the InChIKey of [2-[1-[1-[(4-methylphenyl)methylcarbamoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-oxoethyl] benzoate?
The InChIKey is FCNDQBXGKYHDNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O5/c1-19-11-13-20(14-12-19)17-28-27(34)30-16-6-10-23(30)25(32)29-15-5-9-22(29)24(31)18-35-26(33)21-7-3-2-4-8-21/h2-4,7-8,11-14,22-23H,5-6,9-10,15-18H2,1H3,(H,28,34).
What are the key properties of [2-[1-[1-[(4-methylphenyl)methylcarbamoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-oxoethyl] benzoate?
[2-[1-[1-[(4-methylphenyl)methylcarbamoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-oxoethyl] benzoate has a molecular weight of 477.56 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[1-[(4-methylphenyl)methylcarbamoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-oxoethyl] benzoate is sourced from PubChem (CID 19437102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).