[(6S)-6-(1-aminoethyl)piperidin-2-yl]-[(2S,4R)-4-phenyl-2-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]methanone

C29H38N4O2 — CID 44599193

IUPAC[(6S)-6-(1-aminoethyl)piperidin-2-yl]-[(2S,4R)-4-phenyl-2-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]methanone
SMILESCC(N)[C@@H]1CCCC(C(=O)N2C[C@@H](c3ccccc3)C[C@H]2C(=O)N2CC[C@H](c3ccccc3)C2)N1
InChIInChI=1S/C29H38N4O2/c1-20(30)25-13-8-14-26(31-25)28(34)33-19-24(22-11-6-3-7-12-22)17-27(33)29(35)32-16-15-23(18-32)21-9-4-2-5-10-21/h2-7,9-12,20,23-27,31H,8,13-19,30H2,1H3/t20?,23-,24-,25-,26?,27-/m0/s1
InChIKeyQGKIOJRTXDLQKU-ZEVSUNKYSA-N
MW474.65 g/mol
LogP3.25
Rot. Bonds5

About [(6S)-6-(1-aminoethyl)piperidin-2-yl]-[(2S,4R)-4-phenyl-2-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]methanone

[(6S)-6-(1-aminoethyl)piperidin-2-yl]-[(2S,4R)-4-phenyl-2-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]methanone (PubChem CID 44599193) has the molecular formula C29H38N4O2 and a molecular weight of 474.65 g/mol. Its IUPAC name is [(6S)-6-(1-aminoethyl)piperidin-2-yl]-[(2S,4R)-4-phenyl-2-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[(6S)-6-(1-aminoethyl)piperidin-2-yl]-[(2S,4R)-4-phenyl-2-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]methanone
PubChem CID44599193
Molecular FormulaC29H38N4O2
Molecular Weight474.65 g/mol
Exact Mass474.30
IUPAC Name[(6S)-6-(1-aminoethyl)piperidin-2-yl]-[(2S,4R)-4-phenyl-2-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]methanone
SMILESCC(N)[C@@H]1CCCC(C(=O)N2C[C@@H](c3ccccc3)C[C@H]2C(=O)N2CC[C@H](c3ccccc3)C2)N1
InChIInChI=1S/C29H38N4O2/c1-20(30)25-13-8-14-26(31-25)28(34)33-19-24(22-11-6-3-7-12-22)17-27(33)29(35)32-16-15-23(18-32)21-9-4-2-5-10-21/h2-7,9-12,20,23-27,31H,8,13-19,30H2,1H3/t20?,23-,24-,25-,26?,27-/m0/s1
InChIKeyQGKIOJRTXDLQKU-ZEVSUNKYSA-N
XLogP3.25
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.65
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(6R)-6-(1-aminoethyl)piperidin-2-yl]-[(2S,4R)-4-phenyl-2-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]methanone
CID 44599020
[6-[1-(methylamino)ethyl]piperidin-2-yl]-[(2S,4R)-4-phenyl-2-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]methanone
CID 67386788
[1-[5-(1-aminoethyl)-1,3-oxazole-2-carbonyl]-4-phenylpyrrolidin-2-yl]-(3-phenylpyrrolidin-1-yl)methanone
CID 67176084
[1-[2-(1-aminoethyl)-1,3-oxazole-5-carbonyl]-4-phenylpyrrolidin-2-yl]-(3-phenylpyrrolidin-1-yl)methanone
CID 67175806
[(2S,4R)-1-[4-[(1S)-1-aminoethyl]-1-methylimidazole-2-carbonyl]-4-phenylpyrrolidin-2-yl]-(3-phenylpyrrolidin-1-yl)methanone
CID 67386682
[1-[3-(1-aminoethyl)-1,2,4-oxadiazole-5-carbonyl]-4-phenylpyrrolidin-2-yl]-(3-phenylpyrrolidin-1-yl)methanone
CID 67175983
[(2S,4R)-1-[5-[1-(methylamino)ethyl]furan-2-carbonyl]-4-phenylpyrrolidin-2-yl]-(3-phenylpyrrolidin-1-yl)methanone
CID 67175286
[(2S,4R)-1-[6-[1-(methylamino)ethyl]pyridine-2-carbonyl]-4-phenylpyrrolidin-2-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone
CID 58436725
[1-[6-(aminomethyl)pyridine-2-carbonyl]-4-phenylpyrrolidin-2-yl]-(3-phenylpyrrolidin-1-yl)methanone
CID 67177214
[(2S,4R)-1-[5-(1-aminoethyl)furan-2-carbonyl]-4-(4-fluorophenyl)pyrrolidin-2-yl]-[(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]methanone
CID 67175926
(3-aminocyclohexyl)-(3-phenylpyrrolidin-1-yl)methanone;hydrochloride
CID 119724972
2-bromo-1-(3-phenylpyrrolidin-1-yl)propan-1-one
CID 107905122

Frequently Asked Questions

What is the IUPAC name of [(6S)-6-(1-aminoethyl)piperidin-2-yl]-[(2S,4R)-4-phenyl-2-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]methanone?
The IUPAC name of [(6S)-6-(1-aminoethyl)piperidin-2-yl]-[(2S,4R)-4-phenyl-2-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]methanone (CID 44599193) is [(6S)-6-(1-aminoethyl)piperidin-2-yl]-[(2S,4R)-4-phenyl-2-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for [(6S)-6-(1-aminoethyl)piperidin-2-yl]-[(2S,4R)-4-phenyl-2-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for [(6S)-6-(1-aminoethyl)piperidin-2-yl]-[(2S,4R)-4-phenyl-2-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]methanone is CC(N)[C@@H]1CCCC(C(=O)N2C[C@@H](c3ccccc3)C[C@H]2C(=O)N2CC[C@H](c3ccccc3)C2)N1.
What is the InChIKey of [(6S)-6-(1-aminoethyl)piperidin-2-yl]-[(2S,4R)-4-phenyl-2-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]methanone?
The InChIKey is QGKIOJRTXDLQKU-ZEVSUNKYSA-N. The full InChI is InChI=1S/C29H38N4O2/c1-20(30)25-13-8-14-26(31-25)28(34)33-19-24(22-11-6-3-7-12-22)17-27(33)29(35)32-16-15-23(18-32)21-9-4-2-5-10-21/h2-7,9-12,20,23-27,31H,8,13-19,30H2,1H3/t20?,23-,24-,25-,26?,27-/m0/s1.
What are the key properties of [(6S)-6-(1-aminoethyl)piperidin-2-yl]-[(2S,4R)-4-phenyl-2-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]methanone?
[(6S)-6-(1-aminoethyl)piperidin-2-yl]-[(2S,4R)-4-phenyl-2-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]methanone has a molecular weight of 474.65 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S)-6-(1-aminoethyl)piperidin-2-yl]-[(2S,4R)-4-phenyl-2-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 44599193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).