2-[3-[2-amino-1-[1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2-oxo-1-phenylethyl]phenoxy]-3-hydroxybutanedioic acid

C32H34N2O8 — CID 68649931

IUPAC2-[3-[2-amino-1-[1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2-oxo-1-phenylethyl]phenoxy]-3-hydroxybutanedioic acid
SMILESNC(=O)C(c1ccccc1)(c1cccc(OC(C(=O)O)C(O)C(=O)O)c1)C1CCN(CCc2ccc3c(c2)CCO3)C1
InChIInChI=1S/C32H34N2O8/c33-31(40)32(22-5-2-1-3-6-22,23-7-4-8-25(18-23)42-28(30(38)39)27(35)29(36)37)24-12-15-34(19-24)14-11-20-9-10-26-21(17-20)13-16-41-26/h1-10,17-18,24,27-28,35H,11-16,19H2,(H2,33,40)(H,36,37)(H,38,39)
InChIKeyMOGQMHOXZKPWLN-UHFFFAOYSA-N
MW574.63 g/mol
LogP2.23
Rot. Bonds12

About 2-[3-[2-amino-1-[1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2-oxo-1-phenylethyl]phenoxy]-3-hydroxybutanedioic acid

2-[3-[2-amino-1-[1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2-oxo-1-phenylethyl]phenoxy]-3-hydroxybutanedioic acid (PubChem CID 68649931) has the molecular formula C32H34N2O8 and a molecular weight of 574.63 g/mol. Its IUPAC name is 2-[3-[2-amino-1-[1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2-oxo-1-phenylethyl]phenoxy]-3-hydroxybutanedioic acid.

Molecular Properties

Compound Name2-[3-[2-amino-1-[1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2-oxo-1-phenylethyl]phenoxy]-3-hydroxybutanedioic acid
PubChem CID68649931
Molecular FormulaC32H34N2O8
Molecular Weight574.63 g/mol
Exact Mass574.23
IUPAC Name2-[3-[2-amino-1-[1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2-oxo-1-phenylethyl]phenoxy]-3-hydroxybutanedioic acid
SMILESNC(=O)C(c1ccccc1)(c1cccc(OC(C(=O)O)C(O)C(=O)O)c1)C1CCN(CCc2ccc3c(c2)CCO3)C1
InChIInChI=1S/C32H34N2O8/c33-31(40)32(22-5-2-1-3-6-22,23-7-4-8-25(18-23)42-28(30(38)39)27(35)29(36)37)24-12-15-34(19-24)14-11-20-9-10-26-21(17-20)13-16-41-26/h1-10,17-18,24,27-28,35H,11-16,19H2,(H2,33,40)(H,36,37)(H,38,39)
InChIKeyMOGQMHOXZKPWLN-UHFFFAOYSA-N
XLogP2.23
TPSA159.62 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.63
LogP ≤ 52.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-[3-[2-amino-1-[1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2-oxo-1-phenylethyl]phenoxy]-3-hydroxybutanedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-amino-1-[1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2-oxo-1-phenylethyl]phenoxy]-3-hydroxybutanedioic acid?
The IUPAC name of 2-[3-[2-amino-1-[1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2-oxo-1-phenylethyl]phenoxy]-3-hydroxybutanedioic acid (CID 68649931) is 2-[3-[2-amino-1-[1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2-oxo-1-phenylethyl]phenoxy]-3-hydroxybutanedioic acid.
What is the SMILES notation for 2-[3-[2-amino-1-[1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2-oxo-1-phenylethyl]phenoxy]-3-hydroxybutanedioic acid?
The canonical SMILES for 2-[3-[2-amino-1-[1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2-oxo-1-phenylethyl]phenoxy]-3-hydroxybutanedioic acid is NC(=O)C(c1ccccc1)(c1cccc(OC(C(=O)O)C(O)C(=O)O)c1)C1CCN(CCc2ccc3c(c2)CCO3)C1.
What is the InChIKey of 2-[3-[2-amino-1-[1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2-oxo-1-phenylethyl]phenoxy]-3-hydroxybutanedioic acid?
The InChIKey is MOGQMHOXZKPWLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N2O8/c33-31(40)32(22-5-2-1-3-6-22,23-7-4-8-25(18-23)42-28(30(38)39)27(35)29(36)37)24-12-15-34(19-24)14-11-20-9-10-26-21(17-20)13-16-41-26/h1-10,17-18,24,27-28,35H,11-16,19H2,(H2,33,40)(H,36,37)(H,38,39).
What are the key properties of 2-[3-[2-amino-1-[1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2-oxo-1-phenylethyl]phenoxy]-3-hydroxybutanedioic acid?
2-[3-[2-amino-1-[1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2-oxo-1-phenylethyl]phenoxy]-3-hydroxybutanedioic acid has a molecular weight of 574.63 g/mol, XLogP of 2.23, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-amino-1-[1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2-oxo-1-phenylethyl]phenoxy]-3-hydroxybutanedioic acid is sourced from PubChem (CID 68649931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).