(2S,4R)-1-[4-carbamoyl-2-methoxy-6-(7-phenylfuro[3,2-b]pyridin-2-yl)phenyl]-4-hydroxypyrrolidine-2-carboxylic acid

C26H23N3O6 — CID 66779002

IUPAC(2S,4R)-1-[4-carbamoyl-2-methoxy-6-(7-phenylfuro[3,2-b]pyridin-2-yl)phenyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCOc1cc(C(N)=O)cc(-c2cc3nccc(-c4ccccc4)c3o2)c1N1C[C@H](O)C[C@H]1C(=O)O
InChIInChI=1S/C26H23N3O6/c1-34-22-10-15(25(27)31)9-18(23(22)29-13-16(30)11-20(29)26(32)33)21-12-19-24(35-21)17(7-8-28-19)14-5-3-2-4-6-14/h2-10,12,16,20,30H,11,13H2,1H3,(H2,27,31)(H,32,33)/t16-,20+/m1/s1
InChIKeyVLNBTSCNGHXJJC-UZLBHIALSA-N
MW473.49 g/mol
LogP3.29
Rot. Bonds6

About (2S,4R)-1-[4-carbamoyl-2-methoxy-6-(7-phenylfuro[3,2-b]pyridin-2-yl)phenyl]-4-hydroxypyrrolidine-2-carboxylic acid

(2S,4R)-1-[4-carbamoyl-2-methoxy-6-(7-phenylfuro[3,2-b]pyridin-2-yl)phenyl]-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 66779002) has the molecular formula C26H23N3O6 and a molecular weight of 473.49 g/mol. Its IUPAC name is (2S,4R)-1-[4-carbamoyl-2-methoxy-6-(7-phenylfuro[3,2-b]pyridin-2-yl)phenyl]-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-[4-carbamoyl-2-methoxy-6-(7-phenylfuro[3,2-b]pyridin-2-yl)phenyl]-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID66779002
Molecular FormulaC26H23N3O6
Molecular Weight473.49 g/mol
Exact Mass473.16
IUPAC Name(2S,4R)-1-[4-carbamoyl-2-methoxy-6-(7-phenylfuro[3,2-b]pyridin-2-yl)phenyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCOc1cc(C(N)=O)cc(-c2cc3nccc(-c4ccccc4)c3o2)c1N1C[C@H](O)C[C@H]1C(=O)O
InChIInChI=1S/C26H23N3O6/c1-34-22-10-15(25(27)31)9-18(23(22)29-13-16(30)11-20(29)26(32)33)21-12-19-24(35-21)17(7-8-28-19)14-5-3-2-4-6-14/h2-10,12,16,20,30H,11,13H2,1H3,(H2,27,31)(H,32,33)/t16-,20+/m1/s1
InChIKeyVLNBTSCNGHXJJC-UZLBHIALSA-N
XLogP3.29
TPSA139.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.49
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[4-carbamoyl-2-methoxy-6-(7-phenylfuro[3,2-b]pyridin-2-yl)phenyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-[4-carbamoyl-2-methoxy-6-(7-phenylfuro[3,2-b]pyridin-2-yl)phenyl]-4-hydroxypyrrolidine-2-carboxylic acid (CID 66779002) is (2S,4R)-1-[4-carbamoyl-2-methoxy-6-(7-phenylfuro[3,2-b]pyridin-2-yl)phenyl]-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-[4-carbamoyl-2-methoxy-6-(7-phenylfuro[3,2-b]pyridin-2-yl)phenyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-[4-carbamoyl-2-methoxy-6-(7-phenylfuro[3,2-b]pyridin-2-yl)phenyl]-4-hydroxypyrrolidine-2-carboxylic acid is COc1cc(C(N)=O)cc(-c2cc3nccc(-c4ccccc4)c3o2)c1N1C[C@H](O)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4R)-1-[4-carbamoyl-2-methoxy-6-(7-phenylfuro[3,2-b]pyridin-2-yl)phenyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is VLNBTSCNGHXJJC-UZLBHIALSA-N. The full InChI is InChI=1S/C26H23N3O6/c1-34-22-10-15(25(27)31)9-18(23(22)29-13-16(30)11-20(29)26(32)33)21-12-19-24(35-21)17(7-8-28-19)14-5-3-2-4-6-14/h2-10,12,16,20,30H,11,13H2,1H3,(H2,27,31)(H,32,33)/t16-,20+/m1/s1.
What are the key properties of (2S,4R)-1-[4-carbamoyl-2-methoxy-6-(7-phenylfuro[3,2-b]pyridin-2-yl)phenyl]-4-hydroxypyrrolidine-2-carboxylic acid?
(2S,4R)-1-[4-carbamoyl-2-methoxy-6-(7-phenylfuro[3,2-b]pyridin-2-yl)phenyl]-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 473.49 g/mol, XLogP of 3.29, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[4-carbamoyl-2-methoxy-6-(7-phenylfuro[3,2-b]pyridin-2-yl)phenyl]-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 66779002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).