N-benzyl-2-[(2S)-2-(2-phenoxyacetyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxamide

C25H29N3O4 — CID 66779045

IUPACN-benzyl-2-[(2S)-2-(2-phenoxyacetyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxamide
SMILESO=C(COc1ccccc1)[C@@H]1CCCN1C(=O)C1CCCN1C(=O)NCc1ccccc1
InChIInChI=1S/C25H29N3O4/c29-23(18-32-20-11-5-2-6-12-20)21-13-7-15-27(21)24(30)22-14-8-16-28(22)25(31)26-17-19-9-3-1-4-10-19/h1-6,9-12,21-22H,7-8,13-18H2,(H,26,31)/t21-,22?/m0/s1
InChIKeyVJKKRYPFGGNQFE-HMTLIYDFSA-N
MW435.52 g/mol
LogP3.00
Rot. Bonds7

About N-benzyl-2-[(2S)-2-(2-phenoxyacetyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxamide

N-benzyl-2-[(2S)-2-(2-phenoxyacetyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxamide (PubChem CID 66779045) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is N-benzyl-2-[(2S)-2-(2-phenoxyacetyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-benzyl-2-[(2S)-2-(2-phenoxyacetyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxamide
PubChem CID66779045
Molecular FormulaC25H29N3O4
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC NameN-benzyl-2-[(2S)-2-(2-phenoxyacetyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxamide
SMILESO=C(COc1ccccc1)[C@@H]1CCCN1C(=O)C1CCCN1C(=O)NCc1ccccc1
InChIInChI=1S/C25H29N3O4/c29-23(18-32-20-11-5-2-6-12-20)21-13-7-15-27(21)24(30)22-14-8-16-28(22)25(31)26-17-19-9-3-1-4-10-19/h1-6,9-12,21-22H,7-8,13-18H2,(H,26,31)/t21-,22?/m0/s1
InChIKeyVJKKRYPFGGNQFE-HMTLIYDFSA-N
XLogP3.00
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2S)-2-[(2S)-2-(2-phenoxyacetyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 70048516
[2-[1-[1-[(4-methylphenyl)methylcarbamoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-oxoethyl] benzoate
CID 19437102
(2S)-1-[(2S)-2-[(2S)-2-(2-phenoxyacetyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-phenyl-2-piperidin-1-ylpropan-1-one
CID 22860069
2-(4-methoxyphenoxy)-1-[(2S)-1-[(2R)-1-(2-phenoxyacetyl)pyrrolidine-2-carbonyl]pyrrolidin-2-yl]ethanone
CID 67771461
[2-[(2S)-1-[(2S)-1-[(4-chlorophenyl)methylcarbamoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-oxoethyl] acetate
CID 54191006
1-[(2S)-2-[(2S)-2-[2-(4-chlorophenoxy)acetyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 67771360
(2R)-N-benzyl-1-(2-phenoxyacetyl)piperidine-2-carboxamide
CID 118738129
1-N-benzyl-2-N-methylpyrrolidine-1,2-dicarboxamide
CID 47085421
1-[1-(benzylcarbamoyl)pyrrolidine-2-carbonyl]-N-dodecylpyrrolidine-2-carboxamide
CID 67810807
1-N-benzyl-2-N-(3,5-dimethoxyphenyl)pyrrolidine-1,2-dicarboxamide
CID 3219752
1-[1-[1-[2-(4-methoxyphenoxy)acetyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-phenylmethoxyethanone
CID 19437053
1-[(3-methoxyphenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 61208248

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(2S)-2-(2-phenoxyacetyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxamide?
The IUPAC name of N-benzyl-2-[(2S)-2-(2-phenoxyacetyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxamide (CID 66779045) is N-benzyl-2-[(2S)-2-(2-phenoxyacetyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for N-benzyl-2-[(2S)-2-(2-phenoxyacetyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxamide?
The canonical SMILES for N-benzyl-2-[(2S)-2-(2-phenoxyacetyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxamide is O=C(COc1ccccc1)[C@@H]1CCCN1C(=O)C1CCCN1C(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[(2S)-2-(2-phenoxyacetyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxamide?
The InChIKey is VJKKRYPFGGNQFE-HMTLIYDFSA-N. The full InChI is InChI=1S/C25H29N3O4/c29-23(18-32-20-11-5-2-6-12-20)21-13-7-15-27(21)24(30)22-14-8-16-28(22)25(31)26-17-19-9-3-1-4-10-19/h1-6,9-12,21-22H,7-8,13-18H2,(H,26,31)/t21-,22?/m0/s1.
What are the key properties of N-benzyl-2-[(2S)-2-(2-phenoxyacetyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxamide?
N-benzyl-2-[(2S)-2-(2-phenoxyacetyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxamide has a molecular weight of 435.52 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(2S)-2-(2-phenoxyacetyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 66779045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).