5-[(1R)-1-hydroxy-2-[[(3R)-1-[(2S)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]amino]ethyl]-4-methyl-3H-2-benzofuran-1-one

C26H30N2O6 — CID 71565654

IUPAC5-[(1R)-1-hydroxy-2-[[(3R)-1-[(2S)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]amino]ethyl]-4-methyl-3H-2-benzofuran-1-one
SMILESCc1c([C@H](O)CN2CC[C@@H](NC[C@H](O)c3ccc4c(c3C)COC4=O)C2)ccc2c1COC2=O
InChIInChI=1S/C26H30N2O6/c1-14-17(3-5-19-21(14)12-33-25(19)31)23(29)9-27-16-7-8-28(10-16)11-24(30)18-4-6-20-22(15(18)2)13-34-26(20)32/h3-6,16,23-24,27,29-30H,7-13H2,1-2H3/t16-,23+,24-/m1/s1
InChIKeyHJSUBGLBKHSHMA-QQTNTEGQSA-N
MW466.53 g/mol
LogP2.08
Rot. Bonds7

About 5-[(1R)-1-hydroxy-2-[[(3R)-1-[(2S)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]amino]ethyl]-4-methyl-3H-2-benzofuran-1-one

5-[(1R)-1-hydroxy-2-[[(3R)-1-[(2S)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]amino]ethyl]-4-methyl-3H-2-benzofuran-1-one (PubChem CID 71565654) has the molecular formula C26H30N2O6 and a molecular weight of 466.53 g/mol. Its IUPAC name is 5-[(1R)-1-hydroxy-2-[[(3R)-1-[(2S)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]amino]ethyl]-4-methyl-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name5-[(1R)-1-hydroxy-2-[[(3R)-1-[(2S)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]amino]ethyl]-4-methyl-3H-2-benzofuran-1-one
PubChem CID71565654
Molecular FormulaC26H30N2O6
Molecular Weight466.53 g/mol
Exact Mass466.21
IUPAC Name5-[(1R)-1-hydroxy-2-[[(3R)-1-[(2S)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]amino]ethyl]-4-methyl-3H-2-benzofuran-1-one
SMILESCc1c([C@H](O)CN2CC[C@@H](NC[C@H](O)c3ccc4c(c3C)COC4=O)C2)ccc2c1COC2=O
InChIInChI=1S/C26H30N2O6/c1-14-17(3-5-19-21(14)12-33-25(19)31)23(29)9-27-16-7-8-28(10-16)11-24(30)18-4-6-20-22(15(18)2)13-34-26(20)32/h3-6,16,23-24,27,29-30H,7-13H2,1-2H3/t16-,23+,24-/m1/s1
InChIKeyHJSUBGLBKHSHMA-QQTNTEGQSA-N
XLogP2.08
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.53
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-1-hydroxy-2-[[(3R)-1-[(2S)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]amino]ethyl]-4-methyl-3H-2-benzofuran-1-one?
The IUPAC name of 5-[(1R)-1-hydroxy-2-[[(3R)-1-[(2S)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]amino]ethyl]-4-methyl-3H-2-benzofuran-1-one (CID 71565654) is 5-[(1R)-1-hydroxy-2-[[(3R)-1-[(2S)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]amino]ethyl]-4-methyl-3H-2-benzofuran-1-one.
What is the SMILES notation for 5-[(1R)-1-hydroxy-2-[[(3R)-1-[(2S)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]amino]ethyl]-4-methyl-3H-2-benzofuran-1-one?
The canonical SMILES for 5-[(1R)-1-hydroxy-2-[[(3R)-1-[(2S)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]amino]ethyl]-4-methyl-3H-2-benzofuran-1-one is Cc1c([C@H](O)CN2CC[C@@H](NC[C@H](O)c3ccc4c(c3C)COC4=O)C2)ccc2c1COC2=O.
What is the InChIKey of 5-[(1R)-1-hydroxy-2-[[(3R)-1-[(2S)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]amino]ethyl]-4-methyl-3H-2-benzofuran-1-one?
The InChIKey is HJSUBGLBKHSHMA-QQTNTEGQSA-N. The full InChI is InChI=1S/C26H30N2O6/c1-14-17(3-5-19-21(14)12-33-25(19)31)23(29)9-27-16-7-8-28(10-16)11-24(30)18-4-6-20-22(15(18)2)13-34-26(20)32/h3-6,16,23-24,27,29-30H,7-13H2,1-2H3/t16-,23+,24-/m1/s1.
What are the key properties of 5-[(1R)-1-hydroxy-2-[[(3R)-1-[(2S)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]amino]ethyl]-4-methyl-3H-2-benzofuran-1-one?
5-[(1R)-1-hydroxy-2-[[(3R)-1-[(2S)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]amino]ethyl]-4-methyl-3H-2-benzofuran-1-one has a molecular weight of 466.53 g/mol, XLogP of 2.08, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-1-hydroxy-2-[[(3R)-1-[(2S)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]amino]ethyl]-4-methyl-3H-2-benzofuran-1-one is sourced from PubChem (CID 71565654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).