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

C31H33N3O — CID 45228510

IUPAC(2S,4R)-N-ethyl-1-(naphthalen-1-ylmethyl)-4-[(4-phenylphenyl)methylamino]pyrrolidine-2-carboxamide
SMILESCCNC(=O)[C@@H]1C[C@@H](NCc2ccc(-c3ccccc3)cc2)CN1Cc1cccc2ccccc12
InChIInChI=1S/C31H33N3O/c1-2-32-31(35)30-19-28(22-34(30)21-27-13-8-12-26-11-6-7-14-29(26)27)33-20-23-15-17-25(18-16-23)24-9-4-3-5-10-24/h3-18,28,30,33H,2,19-22H2,1H3,(H,32,35)/t28-,30+/m1/s1
InChIKeyLIOBWXPVAUGKBN-DGPALRBDSA-N
MW463.63 g/mol
LogP5.38
Rot. Bonds8

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

(2S,4R)-N-ethyl-1-(naphthalen-1-ylmethyl)-4-[(4-phenylphenyl)methylamino]pyrrolidine-2-carboxamide (PubChem CID 45228510) has the molecular formula C31H33N3O and a molecular weight of 463.63 g/mol. Its IUPAC name is (2S,4R)-N-ethyl-1-(naphthalen-1-ylmethyl)-4-[(4-phenylphenyl)methylamino]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-ethyl-1-(naphthalen-1-ylmethyl)-4-[(4-phenylphenyl)methylamino]pyrrolidine-2-carboxamide
PubChem CID45228510
Molecular FormulaC31H33N3O
Molecular Weight463.63 g/mol
Exact Mass463.26
IUPAC Name(2S,4R)-N-ethyl-1-(naphthalen-1-ylmethyl)-4-[(4-phenylphenyl)methylamino]pyrrolidine-2-carboxamide
SMILESCCNC(=O)[C@@H]1C[C@@H](NCc2ccc(-c3ccccc3)cc2)CN1Cc1cccc2ccccc12
InChIInChI=1S/C31H33N3O/c1-2-32-31(35)30-19-28(22-34(30)21-27-13-8-12-26-11-6-7-14-29(26)27)33-20-23-15-17-25(18-16-23)24-9-4-3-5-10-24/h3-18,28,30,33H,2,19-22H2,1H3,(H,32,35)/t28-,30+/m1/s1
InChIKeyLIOBWXPVAUGKBN-DGPALRBDSA-N
XLogP5.38
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.63
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,4R)-4-[(2,3-dimethoxyphenyl)methylamino]-N-ethyl-1-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxamide
CID 126464454
(2S,4R)-N-ethyl-4-[(4-fluorophenyl)methylamino]-1-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxamide
CID 45212492
(2S,4S)-1-[[4-(diethylamino)phenyl]methyl]-N-(2-methoxyethyl)-4-(naphthalen-1-ylmethylamino)pyrrolidine-2-carboxamide
CID 118755177
(2S,4S)-1-[(2-chlorophenyl)methyl]-N-ethyl-4-[(4-methoxynaphthalen-1-yl)methylamino]pyrrolidine-2-carboxamide
CID 118757919
(2S,4S)-1-benzyl-N-ethyl-4-[(3-phenoxyphenyl)methylamino]pyrrolidine-2-carboxamide
CID 45249488
(2S,4R)-4-[(2,6-difluorophenyl)methylamino]-N-methyl-1-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxamide
CID 126466713
(2S,4S)-1-[[4-(diethylamino)phenyl]methyl]-N-(2-methoxyethyl)-4-[(4-phenylphenyl)methylamino]pyrrolidine-2-carboxamide
CID 45204789
(2S,4S)-1-benzyl-4-[(2,5-dimethylphenyl)methylamino]-N-ethylpyrrolidine-2-carboxamide
CID 45220890
(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-[(4-methoxyphenyl)methylamino]-N-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 135307015
(2S,4S)-1-[(2-chlorophenyl)methyl]-N-(2-cyclohexylethyl)-4-[(4-methoxyphenyl)methylamino]pyrrolidine-2-carboxamide
CID 135306993
(2S,4S)-1-[(4-chlorophenyl)methyl]-N-ethyl-4-[[(E)-2-methyl-3-phenylprop-2-enyl]amino]pyrrolidine-2-carboxamide
CID 45222765

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-ethyl-1-(naphthalen-1-ylmethyl)-4-[(4-phenylphenyl)methylamino]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-ethyl-1-(naphthalen-1-ylmethyl)-4-[(4-phenylphenyl)methylamino]pyrrolidine-2-carboxamide (CID 45228510) is (2S,4R)-N-ethyl-1-(naphthalen-1-ylmethyl)-4-[(4-phenylphenyl)methylamino]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-ethyl-1-(naphthalen-1-ylmethyl)-4-[(4-phenylphenyl)methylamino]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-ethyl-1-(naphthalen-1-ylmethyl)-4-[(4-phenylphenyl)methylamino]pyrrolidine-2-carboxamide is CCNC(=O)[C@@H]1C[C@@H](NCc2ccc(-c3ccccc3)cc2)CN1Cc1cccc2ccccc12.
What is the InChIKey of (2S,4R)-N-ethyl-1-(naphthalen-1-ylmethyl)-4-[(4-phenylphenyl)methylamino]pyrrolidine-2-carboxamide?
The InChIKey is LIOBWXPVAUGKBN-DGPALRBDSA-N. The full InChI is InChI=1S/C31H33N3O/c1-2-32-31(35)30-19-28(22-34(30)21-27-13-8-12-26-11-6-7-14-29(26)27)33-20-23-15-17-25(18-16-23)24-9-4-3-5-10-24/h3-18,28,30,33H,2,19-22H2,1H3,(H,32,35)/t28-,30+/m1/s1.
What are the key properties of (2S,4R)-N-ethyl-1-(naphthalen-1-ylmethyl)-4-[(4-phenylphenyl)methylamino]pyrrolidine-2-carboxamide?
(2S,4R)-N-ethyl-1-(naphthalen-1-ylmethyl)-4-[(4-phenylphenyl)methylamino]pyrrolidine-2-carboxamide has a molecular weight of 463.63 g/mol, XLogP of 5.38, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-ethyl-1-(naphthalen-1-ylmethyl)-4-[(4-phenylphenyl)methylamino]pyrrolidine-2-carboxamide is sourced from PubChem (CID 45228510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).