(2S)-1-[(2R)-1-benzoylpiperidine-2-carbonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide

C26H31N3O4 — CID 50985907

IUPAC(2S)-1-[(2R)-1-benzoylpiperidine-2-carbonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCOc1cccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCCN2C(=O)c2ccccc2)c1
InChIInChI=1S/C26H31N3O4/c1-33-21-12-7-9-19(17-21)18-27-24(30)22-14-8-16-28(22)26(32)23-13-5-6-15-29(23)25(31)20-10-3-2-4-11-20/h2-4,7,9-12,17,22-23H,5-6,8,13-16,18H2,1H3,(H,27,30)/t22-,23+/m0/s1
InChIKeyXDSIIOKKJDRVNB-XZOQPEGZSA-N
MW449.55 g/mol
LogP3.00
Rot. Bonds6

About (2S)-1-[(2R)-1-benzoylpiperidine-2-carbonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide

(2S)-1-[(2R)-1-benzoylpiperidine-2-carbonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 50985907) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is (2S)-1-[(2R)-1-benzoylpiperidine-2-carbonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2R)-1-benzoylpiperidine-2-carbonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID50985907
Molecular FormulaC26H31N3O4
Molecular Weight449.55 g/mol
Exact Mass449.23
IUPAC Name(2S)-1-[(2R)-1-benzoylpiperidine-2-carbonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCOc1cccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCCN2C(=O)c2ccccc2)c1
InChIInChI=1S/C26H31N3O4/c1-33-21-12-7-9-19(17-21)18-27-24(30)22-14-8-16-28(22)26(32)23-13-5-6-15-29(23)25(31)20-10-3-2-4-11-20/h2-4,7,9-12,17,22-23H,5-6,8,13-16,18H2,1H3,(H,27,30)/t22-,23+/m0/s1
InChIKeyXDSIIOKKJDRVNB-XZOQPEGZSA-N
XLogP3.00
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-[(2R)-1-(2-chlorobenzoyl)pyrrolidine-2-carbonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 51049738
(2S)-1-[(2S)-1-(2,6-difluorobenzoyl)pyrrolidine-2-carbonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 50985870
(2R)-1-[(2R)-1-[4-fluoro-3-(trifluoromethyl)benzoyl]pyrrolidine-2-carbonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 51049779
(2R)-N-benzyl-1-[(2R)-1-(4-fluorobenzoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
CID 51049765
1-[(3-methoxyphenyl)methylcarbamoyl]piperidine-2-carboxylic acid
CID 61208442
2-(3-methoxyphenyl)ethyl 1-benzoylpiperidine-2-carboxylate
CID 166373036
1-[(3-methoxyphenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 61208248
(2R)-1-(3-methoxybenzoyl)-N-phenylpyrrolidine-2-carboxamide
CID 28828173
(2S)-1-(3-methoxybenzoyl)-N-phenylpyrrolidine-2-carboxamide
CID 28828175
(2R)-N-benzyl-1-[(2R)-1-(naphthalene-1-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
CID 51049715
methyl (2S)-1-(3-methoxybenzoyl)pyrrolidine-2-carboxylate
CID 22212303
methyl 1-(3-methoxybenzoyl)pyrrolidine-2-carboxylate
CID 531501

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-1-benzoylpiperidine-2-carbonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2R)-1-benzoylpiperidine-2-carbonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide (CID 50985907) is (2S)-1-[(2R)-1-benzoylpiperidine-2-carbonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2R)-1-benzoylpiperidine-2-carbonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2R)-1-benzoylpiperidine-2-carbonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide is COc1cccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCCN2C(=O)c2ccccc2)c1.
What is the InChIKey of (2S)-1-[(2R)-1-benzoylpiperidine-2-carbonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is XDSIIOKKJDRVNB-XZOQPEGZSA-N. The full InChI is InChI=1S/C26H31N3O4/c1-33-21-12-7-9-19(17-21)18-27-24(30)22-14-8-16-28(22)26(32)23-13-5-6-15-29(23)25(31)20-10-3-2-4-11-20/h2-4,7,9-12,17,22-23H,5-6,8,13-16,18H2,1H3,(H,27,30)/t22-,23+/m0/s1.
What are the key properties of (2S)-1-[(2R)-1-benzoylpiperidine-2-carbonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide?
(2S)-1-[(2R)-1-benzoylpiperidine-2-carbonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 449.55 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R)-1-benzoylpiperidine-2-carbonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 50985907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).