(2R,3R,4S)-4-(1-benzofuran-4-yl)-2-(4-methoxyphenyl)-1-[2-[methyl(propyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid

C26H30N2O5 — CID 10789715

IUPAC(2R,3R,4S)-4-(1-benzofuran-4-yl)-2-(4-methoxyphenyl)-1-[2-[methyl(propyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
SMILESCCCN(C)C(=O)CN1C[C@H](c2cccc3occc23)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C26H30N2O5/c1-4-13-27(2)23(29)16-28-15-21(19-6-5-7-22-20(19)12-14-33-22)24(26(30)31)25(28)17-8-10-18(32-3)11-9-17/h5-12,14,21,24-25H,4,13,15-16H2,1-3H3,(H,30,31)/t21-,24-,25+/m1/s1
InChIKeyNWGVCPRJDLEQBY-SDUSCBPUSA-N
MW450.54 g/mol
LogP4.15
Rot. Bonds8

About (2R,3R,4S)-4-(1-benzofuran-4-yl)-2-(4-methoxyphenyl)-1-[2-[methyl(propyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid

(2R,3R,4S)-4-(1-benzofuran-4-yl)-2-(4-methoxyphenyl)-1-[2-[methyl(propyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid (PubChem CID 10789715) has the molecular formula C26H30N2O5 and a molecular weight of 450.54 g/mol. Its IUPAC name is (2R,3R,4S)-4-(1-benzofuran-4-yl)-2-(4-methoxyphenyl)-1-[2-[methyl(propyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4S)-4-(1-benzofuran-4-yl)-2-(4-methoxyphenyl)-1-[2-[methyl(propyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
PubChem CID10789715
Molecular FormulaC26H30N2O5
Molecular Weight450.54 g/mol
Exact Mass450.22
IUPAC Name(2R,3R,4S)-4-(1-benzofuran-4-yl)-2-(4-methoxyphenyl)-1-[2-[methyl(propyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
SMILESCCCN(C)C(=O)CN1C[C@H](c2cccc3occc23)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C26H30N2O5/c1-4-13-27(2)23(29)16-28-15-21(19-6-5-7-22-20(19)12-14-33-22)24(26(30)31)25(28)17-8-10-18(32-3)11-9-17/h5-12,14,21,24-25H,4,13,15-16H2,1-3H3,(H,30,31)/t21-,24-,25+/m1/s1
InChIKeyNWGVCPRJDLEQBY-SDUSCBPUSA-N
XLogP4.15
TPSA83.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-4-(1-benzofuran-4-yl)-2-(4-methoxyphenyl)-1-[2-[methyl(propyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (2R,3R,4S)-4-(1-benzofuran-4-yl)-2-(4-methoxyphenyl)-1-[2-[methyl(propyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid (CID 10789715) is (2R,3R,4S)-4-(1-benzofuran-4-yl)-2-(4-methoxyphenyl)-1-[2-[methyl(propyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R,4S)-4-(1-benzofuran-4-yl)-2-(4-methoxyphenyl)-1-[2-[methyl(propyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (2R,3R,4S)-4-(1-benzofuran-4-yl)-2-(4-methoxyphenyl)-1-[2-[methyl(propyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid is CCCN(C)C(=O)CN1C[C@H](c2cccc3occc23)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1.
What is the InChIKey of (2R,3R,4S)-4-(1-benzofuran-4-yl)-2-(4-methoxyphenyl)-1-[2-[methyl(propyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid?
The InChIKey is NWGVCPRJDLEQBY-SDUSCBPUSA-N. The full InChI is InChI=1S/C26H30N2O5/c1-4-13-27(2)23(29)16-28-15-21(19-6-5-7-22-20(19)12-14-33-22)24(26(30)31)25(28)17-8-10-18(32-3)11-9-17/h5-12,14,21,24-25H,4,13,15-16H2,1-3H3,(H,30,31)/t21-,24-,25+/m1/s1.
What are the key properties of (2R,3R,4S)-4-(1-benzofuran-4-yl)-2-(4-methoxyphenyl)-1-[2-[methyl(propyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid?
(2R,3R,4S)-4-(1-benzofuran-4-yl)-2-(4-methoxyphenyl)-1-[2-[methyl(propyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 450.54 g/mol, XLogP of 4.15, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-4-(1-benzofuran-4-yl)-2-(4-methoxyphenyl)-1-[2-[methyl(propyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 10789715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).