[(2S,4R)-1-[5-[1-(methylamino)ethyl]furan-2-carbonyl]-4-phenylpyrrolidin-2-yl]-(3-phenylpyrrolidin-1-yl)methanone

C29H33N3O3 — CID 67175286

IUPAC[(2S,4R)-1-[5-[1-(methylamino)ethyl]furan-2-carbonyl]-4-phenylpyrrolidin-2-yl]-(3-phenylpyrrolidin-1-yl)methanone
SMILESCNC(C)c1ccc(C(=O)N2C[C@@H](c3ccccc3)C[C@H]2C(=O)N2CCC(c3ccccc3)C2)o1
InChIInChI=1S/C29H33N3O3/c1-20(30-2)26-13-14-27(35-26)29(34)32-19-24(22-11-7-4-8-12-22)17-25(32)28(33)31-16-15-23(18-31)21-9-5-3-6-10-21/h3-14,20,23-25,30H,15-19H2,1-2H3/t20?,23?,24-,25-/m0/s1
InChIKeyNEDKXNCEZMHNHJ-JBSJSSKOSA-N
MW471.60 g/mol
LogP4.57
Rot. Bonds6

About [(2S,4R)-1-[5-[1-(methylamino)ethyl]furan-2-carbonyl]-4-phenylpyrrolidin-2-yl]-(3-phenylpyrrolidin-1-yl)methanone

[(2S,4R)-1-[5-[1-(methylamino)ethyl]furan-2-carbonyl]-4-phenylpyrrolidin-2-yl]-(3-phenylpyrrolidin-1-yl)methanone (PubChem CID 67175286) has the molecular formula C29H33N3O3 and a molecular weight of 471.60 g/mol. Its IUPAC name is [(2S,4R)-1-[5-[1-(methylamino)ethyl]furan-2-carbonyl]-4-phenylpyrrolidin-2-yl]-(3-phenylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[(2S,4R)-1-[5-[1-(methylamino)ethyl]furan-2-carbonyl]-4-phenylpyrrolidin-2-yl]-(3-phenylpyrrolidin-1-yl)methanone
PubChem CID67175286
Molecular FormulaC29H33N3O3
Molecular Weight471.60 g/mol
Exact Mass471.25
IUPAC Name[(2S,4R)-1-[5-[1-(methylamino)ethyl]furan-2-carbonyl]-4-phenylpyrrolidin-2-yl]-(3-phenylpyrrolidin-1-yl)methanone
SMILESCNC(C)c1ccc(C(=O)N2C[C@@H](c3ccccc3)C[C@H]2C(=O)N2CCC(c3ccccc3)C2)o1
InChIInChI=1S/C29H33N3O3/c1-20(30-2)26-13-14-27(35-26)29(34)32-19-24(22-11-7-4-8-12-22)17-25(32)28(33)31-16-15-23(18-31)21-9-5-3-6-10-21/h3-14,20,23-25,30H,15-19H2,1-2H3/t20?,23?,24-,25-/m0/s1
InChIKeyNEDKXNCEZMHNHJ-JBSJSSKOSA-N
XLogP4.57
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.60
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S,4R)-1-[5-(methylaminomethyl)furan-2-carbonyl]-4-phenylpyrrolidin-2-yl]-(3-phenylpyrrolidin-1-yl)methanone
CID 67175687
[(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-aminoethyl)furan-2-carbonyl]-4-(4-fluorophenyl)pyrrolidin-2-yl]-[(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]methanone
CID 67175926
[1-[2-(1-aminoethyl)-1,3-oxazole-5-carbonyl]-4-phenylpyrrolidin-2-yl]-(3-phenylpyrrolidin-1-yl)methanone
CID 67175806
[1-[5-(1-aminoethyl)-1,3-oxazole-2-carbonyl]-4-phenylpyrrolidin-2-yl]-(3-phenylpyrrolidin-1-yl)methanone
CID 67176084
[6-[1-(methylamino)ethyl]piperidin-2-yl]-[(2S,4R)-4-phenyl-2-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]methanone
CID 67386788
[(2S,4R)-1-[5-(methylaminomethyl)-1,2,4-oxadiazole-3-carbonyl]-4-phenylpyrrolidin-2-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone
CID 67175586
[1-[3-(1-aminoethyl)-1,2,4-oxadiazole-5-carbonyl]-4-phenylpyrrolidin-2-yl]-(3-phenylpyrrolidin-1-yl)methanone
CID 67175983
[(2S,4R)-1-[4-[(1S)-1-aminoethyl]-1-methylimidazole-2-carbonyl]-4-phenylpyrrolidin-2-yl]-(3-phenylpyrrolidin-1-yl)methanone
CID 67386682
[5-(1-aminoethyl)furan-2-yl]-[(2S,4R)-4-phenyl-2-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 44599017
[(6S)-6-(1-aminoethyl)piperidin-2-yl]-[(2S,4R)-4-phenyl-2-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]methanone
CID 44599193
[(6R)-6-(1-aminoethyl)piperidin-2-yl]-[(2S,4R)-4-phenyl-2-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]methanone
CID 44599020

Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-1-[5-[1-(methylamino)ethyl]furan-2-carbonyl]-4-phenylpyrrolidin-2-yl]-(3-phenylpyrrolidin-1-yl)methanone?
The IUPAC name of [(2S,4R)-1-[5-[1-(methylamino)ethyl]furan-2-carbonyl]-4-phenylpyrrolidin-2-yl]-(3-phenylpyrrolidin-1-yl)methanone (CID 67175286) is [(2S,4R)-1-[5-[1-(methylamino)ethyl]furan-2-carbonyl]-4-phenylpyrrolidin-2-yl]-(3-phenylpyrrolidin-1-yl)methanone.
What is the SMILES notation for [(2S,4R)-1-[5-[1-(methylamino)ethyl]furan-2-carbonyl]-4-phenylpyrrolidin-2-yl]-(3-phenylpyrrolidin-1-yl)methanone?
The canonical SMILES for [(2S,4R)-1-[5-[1-(methylamino)ethyl]furan-2-carbonyl]-4-phenylpyrrolidin-2-yl]-(3-phenylpyrrolidin-1-yl)methanone is CNC(C)c1ccc(C(=O)N2C[C@@H](c3ccccc3)C[C@H]2C(=O)N2CCC(c3ccccc3)C2)o1.
What is the InChIKey of [(2S,4R)-1-[5-[1-(methylamino)ethyl]furan-2-carbonyl]-4-phenylpyrrolidin-2-yl]-(3-phenylpyrrolidin-1-yl)methanone?
The InChIKey is NEDKXNCEZMHNHJ-JBSJSSKOSA-N. The full InChI is InChI=1S/C29H33N3O3/c1-20(30-2)26-13-14-27(35-26)29(34)32-19-24(22-11-7-4-8-12-22)17-25(32)28(33)31-16-15-23(18-31)21-9-5-3-6-10-21/h3-14,20,23-25,30H,15-19H2,1-2H3/t20?,23?,24-,25-/m0/s1.
What are the key properties of [(2S,4R)-1-[5-[1-(methylamino)ethyl]furan-2-carbonyl]-4-phenylpyrrolidin-2-yl]-(3-phenylpyrrolidin-1-yl)methanone?
[(2S,4R)-1-[5-[1-(methylamino)ethyl]furan-2-carbonyl]-4-phenylpyrrolidin-2-yl]-(3-phenylpyrrolidin-1-yl)methanone has a molecular weight of 471.60 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-1-[5-[1-(methylamino)ethyl]furan-2-carbonyl]-4-phenylpyrrolidin-2-yl]-(3-phenylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 67175286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).