(2S,4R)-4-[(2,3-dimethoxyphenyl)methylamino]-N-ethyl-1-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxamide

C27H33N3O3 — CID 126464454

IUPAC(2S,4R)-4-[(2,3-dimethoxyphenyl)methylamino]-N-ethyl-1-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxamide
SMILESCCNC(=O)[C@@H]1C[C@@H](NCc2cccc(OC)c2OC)CN1Cc1ccc2ccccc2c1
InChIInChI=1S/C27H33N3O3/c1-4-28-27(31)24-15-23(29-16-22-10-7-11-25(32-2)26(22)33-3)18-30(24)17-19-12-13-20-8-5-6-9-21(20)14-19/h5-14,23-24,29H,4,15-18H2,1-3H3,(H,28,31)/t23-,24+/m1/s1
InChIKeyIPRWBJRWIIDOIG-RPWUZVMVSA-N
MW447.58 g/mol
LogP3.73
Rot. Bonds9

About (2S,4R)-4-[(2,3-dimethoxyphenyl)methylamino]-N-ethyl-1-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxamide

(2S,4R)-4-[(2,3-dimethoxyphenyl)methylamino]-N-ethyl-1-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxamide (PubChem CID 126464454) has the molecular formula C27H33N3O3 and a molecular weight of 447.58 g/mol. Its IUPAC name is (2S,4R)-4-[(2,3-dimethoxyphenyl)methylamino]-N-ethyl-1-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-[(2,3-dimethoxyphenyl)methylamino]-N-ethyl-1-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxamide
PubChem CID126464454
Molecular FormulaC27H33N3O3
Molecular Weight447.58 g/mol
Exact Mass447.25
IUPAC Name(2S,4R)-4-[(2,3-dimethoxyphenyl)methylamino]-N-ethyl-1-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxamide
SMILESCCNC(=O)[C@@H]1C[C@@H](NCc2cccc(OC)c2OC)CN1Cc1ccc2ccccc2c1
InChIInChI=1S/C27H33N3O3/c1-4-28-27(31)24-15-23(29-16-22-10-7-11-25(32-2)26(22)33-3)18-30(24)17-19-12-13-20-8-5-6-9-21(20)14-19/h5-14,23-24,29H,4,15-18H2,1-3H3,(H,28,31)/t23-,24+/m1/s1
InChIKeyIPRWBJRWIIDOIG-RPWUZVMVSA-N
XLogP3.73
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,4R)-N-ethyl-4-[(4-fluorophenyl)methylamino]-1-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxamide
CID 45212492
(2S,4S)-1-[(2-chlorophenyl)methyl]-N-ethyl-4-[(4-methoxynaphthalen-1-yl)methylamino]pyrrolidine-2-carboxamide
CID 118757919
(2S,4R)-N-ethyl-1-(naphthalen-1-ylmethyl)-4-[(4-phenylphenyl)methylamino]pyrrolidine-2-carboxamide
CID 45228510
(2S,4R)-N-methyl-1-(naphthalen-2-ylmethyl)-4-[[2-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide
CID 118755358
(2S,4S)-1-[[4-(diethylamino)phenyl]methyl]-N-(2-methoxyethyl)-4-(naphthalen-1-ylmethylamino)pyrrolidine-2-carboxamide
CID 118755177
(2S,4S)-1-benzyl-4-[(2,5-dimethylphenyl)methylamino]-N-ethylpyrrolidine-2-carboxamide
CID 45220890
(2S,4R)-4-[(2,4-difluorophenyl)methylamino]-1-(naphthalen-2-ylmethyl)-N-propan-2-ylpyrrolidine-2-carboxamide
CID 118758712
(2S,4S)-1-[(2-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methylamino]-N-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 135307082
(2S,4S)-1-[(4-chlorophenyl)methyl]-4-[(2-methoxynaphthalen-1-yl)methylamino]-N-methylpyrrolidine-2-carboxamide
CID 45249949
(2S,4S)-1-[(4-chlorophenyl)methyl]-4-[(4-methoxyphenyl)methylamino]-N-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 135307015
(2S,4S)-4-[[2-(carbamoylamino)acetyl]amino]-N-ethyl-1-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 72912307
(2S,4S)-1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-methoxyphenyl)methylamino]-N-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 135307067

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[(2,3-dimethoxyphenyl)methylamino]-N-ethyl-1-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-[(2,3-dimethoxyphenyl)methylamino]-N-ethyl-1-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxamide (CID 126464454) is (2S,4R)-4-[(2,3-dimethoxyphenyl)methylamino]-N-ethyl-1-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-[(2,3-dimethoxyphenyl)methylamino]-N-ethyl-1-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-[(2,3-dimethoxyphenyl)methylamino]-N-ethyl-1-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxamide is CCNC(=O)[C@@H]1C[C@@H](NCc2cccc(OC)c2OC)CN1Cc1ccc2ccccc2c1.
What is the InChIKey of (2S,4R)-4-[(2,3-dimethoxyphenyl)methylamino]-N-ethyl-1-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxamide?
The InChIKey is IPRWBJRWIIDOIG-RPWUZVMVSA-N. The full InChI is InChI=1S/C27H33N3O3/c1-4-28-27(31)24-15-23(29-16-22-10-7-11-25(32-2)26(22)33-3)18-30(24)17-19-12-13-20-8-5-6-9-21(20)14-19/h5-14,23-24,29H,4,15-18H2,1-3H3,(H,28,31)/t23-,24+/m1/s1.
What are the key properties of (2S,4R)-4-[(2,3-dimethoxyphenyl)methylamino]-N-ethyl-1-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxamide?
(2S,4R)-4-[(2,3-dimethoxyphenyl)methylamino]-N-ethyl-1-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxamide has a molecular weight of 447.58 g/mol, XLogP of 3.73, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[(2,3-dimethoxyphenyl)methylamino]-N-ethyl-1-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 126464454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).