(2S,4R)-1-(2,2-diphenylethyl)-4-[(3-methoxyphenyl)methylamino]-N-methylpyrrolidine-2-carboxamide

C28H33N3O2 — CID 45252587

IUPAC(2S,4R)-1-(2,2-diphenylethyl)-4-[(3-methoxyphenyl)methylamino]-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@@H](NCc2cccc(OC)c2)CN1CC(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H33N3O2/c1-29-28(32)27-17-24(30-18-21-10-9-15-25(16-21)33-2)19-31(27)20-26(22-11-5-3-6-12-22)23-13-7-4-8-14-23/h3-16,24,26-27,30H,17-20H2,1-2H3,(H,29,32)/t24-,27+/m1/s1
InChIKeyKBFKXPODAZXPOB-SQHAQQRYSA-N
MW443.59 g/mol
LogP3.81
Rot. Bonds9

About (2S,4R)-1-(2,2-diphenylethyl)-4-[(3-methoxyphenyl)methylamino]-N-methylpyrrolidine-2-carboxamide

(2S,4R)-1-(2,2-diphenylethyl)-4-[(3-methoxyphenyl)methylamino]-N-methylpyrrolidine-2-carboxamide (PubChem CID 45252587) has the molecular formula C28H33N3O2 and a molecular weight of 443.59 g/mol. Its IUPAC name is (2S,4R)-1-(2,2-diphenylethyl)-4-[(3-methoxyphenyl)methylamino]-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-(2,2-diphenylethyl)-4-[(3-methoxyphenyl)methylamino]-N-methylpyrrolidine-2-carboxamide
PubChem CID45252587
Molecular FormulaC28H33N3O2
Molecular Weight443.59 g/mol
Exact Mass443.26
IUPAC Name(2S,4R)-1-(2,2-diphenylethyl)-4-[(3-methoxyphenyl)methylamino]-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@@H](NCc2cccc(OC)c2)CN1CC(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H33N3O2/c1-29-28(32)27-17-24(30-18-21-10-9-15-25(16-21)33-2)19-31(27)20-26(22-11-5-3-6-12-22)23-13-7-4-8-14-23/h3-16,24,26-27,30H,17-20H2,1-2H3,(H,29,32)/t24-,27+/m1/s1
InChIKeyKBFKXPODAZXPOB-SQHAQQRYSA-N
XLogP3.81
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4R)-1-benzyl-4-[(3-methoxyphenyl)methylamino]-N-propan-2-ylpyrrolidine-2-carboxamide
CID 126465083
(2S,4S)-1-[(3-chlorophenyl)methyl]-N-methyl-4-[(3-phenylmethoxyphenyl)methylamino]pyrrolidine-2-carboxamide
CID 45245718
(2S,4S)-1-benzyl-N-methyl-4-[[3-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide
CID 45223733
(2S,4S)-1-benzyl-N-ethyl-4-[(3-phenoxyphenyl)methylamino]pyrrolidine-2-carboxamide
CID 45249488
(2S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-N-ethyl-4-[(3-methoxyphenyl)methylamino]pyrrolidine-2-carboxamide
CID 126466938
(2S,4S)-1-benzyl-N-(2-methoxyethyl)-4-[(3-phenoxyphenyl)methylamino]pyrrolidine-2-carboxamide
CID 45226337
(2S,4S)-1-[(2-chlorophenyl)methyl]-4-[(3-methoxyphenyl)methylamino]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 45185777
4-[(3-methoxyphenyl)methylamino]cyclohexane-1-carboxylic acid
CID 60809214
(2S,4S)-1-benzyl-4-[(2,4-difluorophenyl)methylamino]-N-methylpyrrolidine-2-carboxamide
CID 45179273
(2S,4S)-1-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[(3-phenoxyphenyl)methylamino]pyrrolidine-2-carboxamide
CID 45237170
(2S,4R)-1-benzyl-N-methyl-4-(propan-2-ylamino)pyrrolidine-2-carboxamide
CID 45245451
(2S,4S)-1-(2,3-dihydro-1H-inden-2-yl)-N-methyl-4-[(3-methylphenyl)methylamino]pyrrolidine-2-carboxamide
CID 45183133

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-(2,2-diphenylethyl)-4-[(3-methoxyphenyl)methylamino]-N-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-(2,2-diphenylethyl)-4-[(3-methoxyphenyl)methylamino]-N-methylpyrrolidine-2-carboxamide (CID 45252587) is (2S,4R)-1-(2,2-diphenylethyl)-4-[(3-methoxyphenyl)methylamino]-N-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-(2,2-diphenylethyl)-4-[(3-methoxyphenyl)methylamino]-N-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-(2,2-diphenylethyl)-4-[(3-methoxyphenyl)methylamino]-N-methylpyrrolidine-2-carboxamide is CNC(=O)[C@@H]1C[C@@H](NCc2cccc(OC)c2)CN1CC(c1ccccc1)c1ccccc1.
What is the InChIKey of (2S,4R)-1-(2,2-diphenylethyl)-4-[(3-methoxyphenyl)methylamino]-N-methylpyrrolidine-2-carboxamide?
The InChIKey is KBFKXPODAZXPOB-SQHAQQRYSA-N. The full InChI is InChI=1S/C28H33N3O2/c1-29-28(32)27-17-24(30-18-21-10-9-15-25(16-21)33-2)19-31(27)20-26(22-11-5-3-6-12-22)23-13-7-4-8-14-23/h3-16,24,26-27,30H,17-20H2,1-2H3,(H,29,32)/t24-,27+/m1/s1.
What are the key properties of (2S,4R)-1-(2,2-diphenylethyl)-4-[(3-methoxyphenyl)methylamino]-N-methylpyrrolidine-2-carboxamide?
(2S,4R)-1-(2,2-diphenylethyl)-4-[(3-methoxyphenyl)methylamino]-N-methylpyrrolidine-2-carboxamide has a molecular weight of 443.59 g/mol, XLogP of 3.81, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-(2,2-diphenylethyl)-4-[(3-methoxyphenyl)methylamino]-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 45252587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).