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

C28H31N3O3 — CID 67175687

IUPAC[(2S,4R)-1-[5-(methylaminomethyl)furan-2-carbonyl]-4-phenylpyrrolidin-2-yl]-(3-phenylpyrrolidin-1-yl)methanone
SMILESCNCc1ccc(C(=O)N2C[C@@H](c3ccccc3)C[C@H]2C(=O)N2CCC(c3ccccc3)C2)o1
InChIInChI=1S/C28H31N3O3/c1-29-17-24-12-13-26(34-24)28(33)31-19-23(21-10-6-3-7-11-21)16-25(31)27(32)30-15-14-22(18-30)20-8-4-2-5-9-20/h2-13,22-23,25,29H,14-19H2,1H3/t22?,23-,25-/m0/s1
InChIKeyHAJFSRLEFBRNLM-HPZMQGABSA-N
MW457.57 g/mol
LogP4.01
Rot. Bonds6

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

[(2S,4R)-1-[5-(methylaminomethyl)furan-2-carbonyl]-4-phenylpyrrolidin-2-yl]-(3-phenylpyrrolidin-1-yl)methanone (PubChem CID 67175687) has the molecular formula C28H31N3O3 and a molecular weight of 457.57 g/mol. Its IUPAC name is [(2S,4R)-1-[5-(methylaminomethyl)furan-2-carbonyl]-4-phenylpyrrolidin-2-yl]-(3-phenylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[(2S,4R)-1-[5-(methylaminomethyl)furan-2-carbonyl]-4-phenylpyrrolidin-2-yl]-(3-phenylpyrrolidin-1-yl)methanone
PubChem CID67175687
Molecular FormulaC28H31N3O3
Molecular Weight457.57 g/mol
Exact Mass457.24
IUPAC Name[(2S,4R)-1-[5-(methylaminomethyl)furan-2-carbonyl]-4-phenylpyrrolidin-2-yl]-(3-phenylpyrrolidin-1-yl)methanone
SMILESCNCc1ccc(C(=O)N2C[C@@H](c3ccccc3)C[C@H]2C(=O)N2CCC(c3ccccc3)C2)o1
InChIInChI=1S/C28H31N3O3/c1-29-17-24-12-13-26(34-24)28(33)31-19-23(21-10-6-3-7-11-21)16-25(31)27(32)30-15-14-22(18-30)20-8-4-2-5-9-20/h2-13,22-23,25,29H,14-19H2,1H3/t22?,23-,25-/m0/s1
InChIKeyHAJFSRLEFBRNLM-HPZMQGABSA-N
XLogP4.01
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-1-[5-(methylaminomethyl)furan-2-carbonyl]-4-phenylpyrrolidin-2-yl]-(3-phenylpyrrolidin-1-yl)methanone?
The IUPAC name of [(2S,4R)-1-[5-(methylaminomethyl)furan-2-carbonyl]-4-phenylpyrrolidin-2-yl]-(3-phenylpyrrolidin-1-yl)methanone (CID 67175687) is [(2S,4R)-1-[5-(methylaminomethyl)furan-2-carbonyl]-4-phenylpyrrolidin-2-yl]-(3-phenylpyrrolidin-1-yl)methanone.
What is the SMILES notation for [(2S,4R)-1-[5-(methylaminomethyl)furan-2-carbonyl]-4-phenylpyrrolidin-2-yl]-(3-phenylpyrrolidin-1-yl)methanone?
The canonical SMILES for [(2S,4R)-1-[5-(methylaminomethyl)furan-2-carbonyl]-4-phenylpyrrolidin-2-yl]-(3-phenylpyrrolidin-1-yl)methanone is CNCc1ccc(C(=O)N2C[C@@H](c3ccccc3)C[C@H]2C(=O)N2CCC(c3ccccc3)C2)o1.
What is the InChIKey of [(2S,4R)-1-[5-(methylaminomethyl)furan-2-carbonyl]-4-phenylpyrrolidin-2-yl]-(3-phenylpyrrolidin-1-yl)methanone?
The InChIKey is HAJFSRLEFBRNLM-HPZMQGABSA-N. The full InChI is InChI=1S/C28H31N3O3/c1-29-17-24-12-13-26(34-24)28(33)31-19-23(21-10-6-3-7-11-21)16-25(31)27(32)30-15-14-22(18-30)20-8-4-2-5-9-20/h2-13,22-23,25,29H,14-19H2,1H3/t22?,23-,25-/m0/s1.
What are the key properties of [(2S,4R)-1-[5-(methylaminomethyl)furan-2-carbonyl]-4-phenylpyrrolidin-2-yl]-(3-phenylpyrrolidin-1-yl)methanone?
[(2S,4R)-1-[5-(methylaminomethyl)furan-2-carbonyl]-4-phenylpyrrolidin-2-yl]-(3-phenylpyrrolidin-1-yl)methanone has a molecular weight of 457.57 g/mol, XLogP of 4.01, 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-(methylaminomethyl)furan-2-carbonyl]-4-phenylpyrrolidin-2-yl]-(3-phenylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 67175687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).