[3-[(1S)-1-(methylamino)ethyl]phenyl]-[(2S,4R)-4-phenyl-2-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]methanone

C31H37N3O — CID 44599517

IUPAC[3-[(1S)-1-(methylamino)ethyl]phenyl]-[(2S,4R)-4-phenyl-2-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]methanone
SMILESCN[C@@H](C)c1cccc(C(=O)N2C[C@@H](c3ccccc3)C[C@H]2CN2CC[C@H](c3ccccc3)C2)c1
InChIInChI=1S/C31H37N3O/c1-23(32-2)26-14-9-15-27(18-26)31(35)34-21-29(25-12-7-4-8-13-25)19-30(34)22-33-17-16-28(20-33)24-10-5-3-6-11-24/h3-15,18,23,28-30,32H,16-17,19-22H2,1-2H3/t23-,28-,29-,30-/m0/s1
InChIKeyAFBHEKFMRFZTBT-SUFMYBPMSA-N
MW467.66 g/mol
LogP5.45
Rot. Bonds7

About [3-[(1S)-1-(methylamino)ethyl]phenyl]-[(2S,4R)-4-phenyl-2-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]methanone

[3-[(1S)-1-(methylamino)ethyl]phenyl]-[(2S,4R)-4-phenyl-2-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]methanone (PubChem CID 44599517) has the molecular formula C31H37N3O and a molecular weight of 467.66 g/mol. Its IUPAC name is [3-[(1S)-1-(methylamino)ethyl]phenyl]-[(2S,4R)-4-phenyl-2-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[3-[(1S)-1-(methylamino)ethyl]phenyl]-[(2S,4R)-4-phenyl-2-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]methanone
PubChem CID44599517
Molecular FormulaC31H37N3O
Molecular Weight467.66 g/mol
Exact Mass467.29
IUPAC Name[3-[(1S)-1-(methylamino)ethyl]phenyl]-[(2S,4R)-4-phenyl-2-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]methanone
SMILESCN[C@@H](C)c1cccc(C(=O)N2C[C@@H](c3ccccc3)C[C@H]2CN2CC[C@H](c3ccccc3)C2)c1
InChIInChI=1S/C31H37N3O/c1-23(32-2)26-14-9-15-27(18-26)31(35)34-21-29(25-12-7-4-8-13-25)19-30(34)22-33-17-16-28(20-33)24-10-5-3-6-11-24/h3-15,18,23,28-30,32H,16-17,19-22H2,1-2H3/t23-,28-,29-,30-/m0/s1
InChIKeyAFBHEKFMRFZTBT-SUFMYBPMSA-N
XLogP5.45
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.66
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(1-aminoethyl)phenyl]-[4-phenyl-2-[(3-phenylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 67175866
[3-(1-aminoethyl)phenyl]-[2-phenyl-5-[(3-phenylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 67175875
[5-(1-aminoethyl)furan-2-yl]-[(2S,4R)-4-phenyl-2-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 44599017
(3S)-3-[(3-cyanophenyl)methyl]-2-methyl-4-oxo-4-[(2S,4R)-4-phenyl-2-[(3-phenylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]butanamide
CID 140568133
4-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-oxo-3-[(2S,4R)-4-phenyl-2-[(3-phenylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]propyl]benzamide
CID 67175577
N-[3-(3-cyanophenyl)-1-oxo-1-[(2S,4R)-4-phenyl-2-[(3-phenylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]propan-2-yl]-2-(methylamino)butanamide
CID 67175868
N-[(1R)-1-phenylethyl]-3-[(3R)-3-phenylpyrrolidin-1-yl]propanamide
CID 95339552
N-[(2R)-3-methylbutan-2-yl]-2-[(3R)-3-phenylpyrrolidin-1-yl]acetamide
CID 95280817
1-[3-(1-aminoethyl)benzoyl]-N-(2,3-dihydro-1H-inden-1-yl)-4-phenylpyrrolidine-2-carboxamide
CID 67176089
N-[(1R)-1-cyclopropylethyl]-2-[(3R)-3-phenylpyrrolidin-1-yl]acetamide
CID 95321250
[(2S,4R)-1-[6-[1-(methylamino)ethyl]pyridine-2-carbonyl]-4-phenylpyrrolidin-2-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone
CID 58436725
[(2S,4R)-1-[5-[1-(methylamino)ethyl]furan-2-carbonyl]-4-phenylpyrrolidin-2-yl]-(3-phenylpyrrolidin-1-yl)methanone
CID 67175286

Frequently Asked Questions

What is the IUPAC name of [3-[(1S)-1-(methylamino)ethyl]phenyl]-[(2S,4R)-4-phenyl-2-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]methanone?
The IUPAC name of [3-[(1S)-1-(methylamino)ethyl]phenyl]-[(2S,4R)-4-phenyl-2-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]methanone (CID 44599517) is [3-[(1S)-1-(methylamino)ethyl]phenyl]-[(2S,4R)-4-phenyl-2-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for [3-[(1S)-1-(methylamino)ethyl]phenyl]-[(2S,4R)-4-phenyl-2-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for [3-[(1S)-1-(methylamino)ethyl]phenyl]-[(2S,4R)-4-phenyl-2-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]methanone is CN[C@@H](C)c1cccc(C(=O)N2C[C@@H](c3ccccc3)C[C@H]2CN2CC[C@H](c3ccccc3)C2)c1.
What is the InChIKey of [3-[(1S)-1-(methylamino)ethyl]phenyl]-[(2S,4R)-4-phenyl-2-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]methanone?
The InChIKey is AFBHEKFMRFZTBT-SUFMYBPMSA-N. The full InChI is InChI=1S/C31H37N3O/c1-23(32-2)26-14-9-15-27(18-26)31(35)34-21-29(25-12-7-4-8-13-25)19-30(34)22-33-17-16-28(20-33)24-10-5-3-6-11-24/h3-15,18,23,28-30,32H,16-17,19-22H2,1-2H3/t23-,28-,29-,30-/m0/s1.
What are the key properties of [3-[(1S)-1-(methylamino)ethyl]phenyl]-[(2S,4R)-4-phenyl-2-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]methanone?
[3-[(1S)-1-(methylamino)ethyl]phenyl]-[(2S,4R)-4-phenyl-2-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]methanone has a molecular weight of 467.66 g/mol, XLogP of 5.45, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1S)-1-(methylamino)ethyl]phenyl]-[(2S,4R)-4-phenyl-2-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 44599517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).