N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-5-[(5-fluoro-2-pyridinyl)methoxy]-2-methyl-1-benzofuran-3-carboxamide

C20H20FN3O5 — CID 163380407

IUPACN-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-5-[(5-fluoro-2-pyridinyl)methoxy]-2-methyl-1-benzofuran-3-carboxamide
SMILESCc1oc2ccc(OCc3ccc(F)cn3)cc2c1C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIInChI=1S/C20H20FN3O5/c1-10(25)18(19(22)26)24-20(27)17-11(2)29-16-6-5-14(7-15(16)17)28-9-13-4-3-12(21)8-23-13/h3-8,10,18,25H,9H2,1-2H3,(H2,22,26)(H,24,27)/t10-,18+/m1/s1
InChIKeyHXAYTGGUSQVNRF-MGNBDDOMSA-N
MW401.39 g/mol
LogP1.82
Rot. Bonds7

About N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-5-[(5-fluoro-2-pyridinyl)methoxy]-2-methyl-1-benzofuran-3-carboxamide

N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-5-[(5-fluoro-2-pyridinyl)methoxy]-2-methyl-1-benzofuran-3-carboxamide (PubChem CID 163380407) has the molecular formula C20H20FN3O5 and a molecular weight of 401.39 g/mol. Its IUPAC name is N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-5-[(5-fluoro-2-pyridinyl)methoxy]-2-methyl-1-benzofuran-3-carboxamide.

Molecular Properties

Compound NameN-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-5-[(5-fluoro-2-pyridinyl)methoxy]-2-methyl-1-benzofuran-3-carboxamide
PubChem CID163380407
Molecular FormulaC20H20FN3O5
Molecular Weight401.39 g/mol
Exact Mass401.14
IUPAC NameN-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-5-[(5-fluoro-2-pyridinyl)methoxy]-2-methyl-1-benzofuran-3-carboxamide
SMILESCc1oc2ccc(OCc3ccc(F)cn3)cc2c1C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIInChI=1S/C20H20FN3O5/c1-10(25)18(19(22)26)24-20(27)17-11(2)29-16-6-5-14(7-15(16)17)28-9-13-4-3-12(21)8-23-13/h3-8,10,18,25H,9H2,1-2H3,(H2,22,26)(H,24,27)/t10-,18+/m1/s1
InChIKeyHXAYTGGUSQVNRF-MGNBDDOMSA-N
XLogP1.82
TPSA127.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.39
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-5-[(5-fluoro-2-pyridinyl)methoxy]-2-methyl-1-benzofuran-3-carboxamide?
The IUPAC name of N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-5-[(5-fluoro-2-pyridinyl)methoxy]-2-methyl-1-benzofuran-3-carboxamide (CID 163380407) is N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-5-[(5-fluoro-2-pyridinyl)methoxy]-2-methyl-1-benzofuran-3-carboxamide.
What is the SMILES notation for N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-5-[(5-fluoro-2-pyridinyl)methoxy]-2-methyl-1-benzofuran-3-carboxamide?
The canonical SMILES for N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-5-[(5-fluoro-2-pyridinyl)methoxy]-2-methyl-1-benzofuran-3-carboxamide is Cc1oc2ccc(OCc3ccc(F)cn3)cc2c1C(=O)N[C@H](C(N)=O)[C@@H](C)O.
What is the InChIKey of N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-5-[(5-fluoro-2-pyridinyl)methoxy]-2-methyl-1-benzofuran-3-carboxamide?
The InChIKey is HXAYTGGUSQVNRF-MGNBDDOMSA-N. The full InChI is InChI=1S/C20H20FN3O5/c1-10(25)18(19(22)26)24-20(27)17-11(2)29-16-6-5-14(7-15(16)17)28-9-13-4-3-12(21)8-23-13/h3-8,10,18,25H,9H2,1-2H3,(H2,22,26)(H,24,27)/t10-,18+/m1/s1.
What are the key properties of N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-5-[(5-fluoro-2-pyridinyl)methoxy]-2-methyl-1-benzofuran-3-carboxamide?
N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-5-[(5-fluoro-2-pyridinyl)methoxy]-2-methyl-1-benzofuran-3-carboxamide has a molecular weight of 401.39 g/mol, XLogP of 1.82, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-5-[(5-fluoro-2-pyridinyl)methoxy]-2-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 163380407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).