[5-(1-aminoethyl)furan-2-yl]-[(2S,4R)-4-phenyl-2-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]methanone

C28H33N3O2 — CID 44599017

IUPAC[5-(1-aminoethyl)furan-2-yl]-[(2S,4R)-4-phenyl-2-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]methanone
SMILESCC(N)c1ccc(C(=O)N2C[C@@H](c3ccccc3)C[C@H]2CN2CC[C@H](c3ccccc3)C2)o1
InChIInChI=1S/C28H33N3O2/c1-20(29)26-12-13-27(33-26)28(32)31-18-24(22-10-6-3-7-11-22)16-25(31)19-30-15-14-23(17-30)21-8-4-2-5-9-21/h2-13,20,23-25H,14-19,29H2,1H3/t20?,23-,24-,25-/m0/s1
InChIKeyKXDVXQIHJJNXFO-FQNOENOBSA-N
MW443.59 g/mol
LogP4.79
Rot. Bonds6

About [5-(1-aminoethyl)furan-2-yl]-[(2S,4R)-4-phenyl-2-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]methanone

[5-(1-aminoethyl)furan-2-yl]-[(2S,4R)-4-phenyl-2-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]methanone (PubChem CID 44599017) has the molecular formula C28H33N3O2 and a molecular weight of 443.59 g/mol. Its IUPAC name is [5-(1-aminoethyl)furan-2-yl]-[(2S,4R)-4-phenyl-2-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[5-(1-aminoethyl)furan-2-yl]-[(2S,4R)-4-phenyl-2-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]methanone
PubChem CID44599017
Molecular FormulaC28H33N3O2
Molecular Weight443.59 g/mol
Exact Mass443.26
IUPAC Name[5-(1-aminoethyl)furan-2-yl]-[(2S,4R)-4-phenyl-2-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]methanone
SMILESCC(N)c1ccc(C(=O)N2C[C@@H](c3ccccc3)C[C@H]2CN2CC[C@H](c3ccccc3)C2)o1
InChIInChI=1S/C28H33N3O2/c1-20(29)26-12-13-27(33-26)28(32)31-18-24(22-10-6-3-7-11-22)16-25(31)19-30-15-14-23(17-30)21-8-4-2-5-9-21/h2-13,20,23-25H,14-19,29H2,1H3/t20?,23-,24-,25-/m0/s1
InChIKeyKXDVXQIHJJNXFO-FQNOENOBSA-N
XLogP4.79
TPSA62.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-(1-aminoethyl)furan-2-yl]-[(2S,4R)-4-phenyl-2-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]methanone?
The IUPAC name of [5-(1-aminoethyl)furan-2-yl]-[(2S,4R)-4-phenyl-2-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]methanone (CID 44599017) is [5-(1-aminoethyl)furan-2-yl]-[(2S,4R)-4-phenyl-2-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for [5-(1-aminoethyl)furan-2-yl]-[(2S,4R)-4-phenyl-2-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for [5-(1-aminoethyl)furan-2-yl]-[(2S,4R)-4-phenyl-2-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]methanone is CC(N)c1ccc(C(=O)N2C[C@@H](c3ccccc3)C[C@H]2CN2CC[C@H](c3ccccc3)C2)o1.
What is the InChIKey of [5-(1-aminoethyl)furan-2-yl]-[(2S,4R)-4-phenyl-2-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]methanone?
The InChIKey is KXDVXQIHJJNXFO-FQNOENOBSA-N. The full InChI is InChI=1S/C28H33N3O2/c1-20(29)26-12-13-27(33-26)28(32)31-18-24(22-10-6-3-7-11-22)16-25(31)19-30-15-14-23(17-30)21-8-4-2-5-9-21/h2-13,20,23-25H,14-19,29H2,1H3/t20?,23-,24-,25-/m0/s1.
What are the key properties of [5-(1-aminoethyl)furan-2-yl]-[(2S,4R)-4-phenyl-2-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]methanone?
[5-(1-aminoethyl)furan-2-yl]-[(2S,4R)-4-phenyl-2-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]methanone has a molecular weight of 443.59 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1-aminoethyl)furan-2-yl]-[(2S,4R)-4-phenyl-2-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 44599017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).