2-[(2S,3S,4R)-2-ethoxycarbonyl-4-[4-(2-phenylethoxy)benzoyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]acetic acid

C32H33NO8 — CID 10769195

IUPAC2-[(2S,3S,4R)-2-ethoxycarbonyl-4-[4-(2-phenylethoxy)benzoyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]acetic acid
SMILESCCOC(=O)[C@@H]1[C@@H](CC(=O)O)[C@@H](C(=O)c2ccc(OCCc3ccccc3)cc2)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C32H33NO8/c1-2-39-31(37)29-26(19-28(34)35)27(20-33(29)32(38)41-21-23-11-7-4-8-12-23)30(36)24-13-15-25(16-14-24)40-18-17-22-9-5-3-6-10-22/h3-16,26-27,29H,2,17-21H2,1H3,(H,34,35)/t26-,27-,29-/m0/s1
InChIKeyOUQXRBIGZFUDNE-YCVJPRETSA-N
MW559.62 g/mol
LogP4.78
Rot. Bonds12

About 2-[(2S,3S,4R)-2-ethoxycarbonyl-4-[4-(2-phenylethoxy)benzoyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]acetic acid

2-[(2S,3S,4R)-2-ethoxycarbonyl-4-[4-(2-phenylethoxy)benzoyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]acetic acid (PubChem CID 10769195) has the molecular formula C32H33NO8 and a molecular weight of 559.62 g/mol. Its IUPAC name is 2-[(2S,3S,4R)-2-ethoxycarbonyl-4-[4-(2-phenylethoxy)benzoyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,3S,4R)-2-ethoxycarbonyl-4-[4-(2-phenylethoxy)benzoyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]acetic acid
PubChem CID10769195
Molecular FormulaC32H33NO8
Molecular Weight559.62 g/mol
Exact Mass559.22
IUPAC Name2-[(2S,3S,4R)-2-ethoxycarbonyl-4-[4-(2-phenylethoxy)benzoyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]acetic acid
SMILESCCOC(=O)[C@@H]1[C@@H](CC(=O)O)[C@@H](C(=O)c2ccc(OCCc3ccccc3)cc2)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C32H33NO8/c1-2-39-31(37)29-26(19-28(34)35)27(20-33(29)32(38)41-21-23-11-7-4-8-12-23)30(36)24-13-15-25(16-14-24)40-18-17-22-9-5-3-6-10-22/h3-16,26-27,29H,2,17-21H2,1H3,(H,34,35)/t26-,27-,29-/m0/s1
InChIKeyOUQXRBIGZFUDNE-YCVJPRETSA-N
XLogP4.78
TPSA119.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.62
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(2S,3S,4R)-2-ethoxycarbonyl-4-[4-(2-phenylethoxy)benzoyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S,4R)-2-ethoxycarbonyl-4-[4-(2-phenylethoxy)benzoyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[(2S,3S,4R)-2-ethoxycarbonyl-4-[4-(2-phenylethoxy)benzoyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]acetic acid (CID 10769195) is 2-[(2S,3S,4R)-2-ethoxycarbonyl-4-[4-(2-phenylethoxy)benzoyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(2S,3S,4R)-2-ethoxycarbonyl-4-[4-(2-phenylethoxy)benzoyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(2S,3S,4R)-2-ethoxycarbonyl-4-[4-(2-phenylethoxy)benzoyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]acetic acid is CCOC(=O)[C@@H]1[C@@H](CC(=O)O)[C@@H](C(=O)c2ccc(OCCc3ccccc3)cc2)CN1C(=O)OCc1ccccc1.
What is the InChIKey of 2-[(2S,3S,4R)-2-ethoxycarbonyl-4-[4-(2-phenylethoxy)benzoyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]acetic acid?
The InChIKey is OUQXRBIGZFUDNE-YCVJPRETSA-N. The full InChI is InChI=1S/C32H33NO8/c1-2-39-31(37)29-26(19-28(34)35)27(20-33(29)32(38)41-21-23-11-7-4-8-12-23)30(36)24-13-15-25(16-14-24)40-18-17-22-9-5-3-6-10-22/h3-16,26-27,29H,2,17-21H2,1H3,(H,34,35)/t26-,27-,29-/m0/s1.
What are the key properties of 2-[(2S,3S,4R)-2-ethoxycarbonyl-4-[4-(2-phenylethoxy)benzoyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]acetic acid?
2-[(2S,3S,4R)-2-ethoxycarbonyl-4-[4-(2-phenylethoxy)benzoyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]acetic acid has a molecular weight of 559.62 g/mol, XLogP of 4.78, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S,4R)-2-ethoxycarbonyl-4-[4-(2-phenylethoxy)benzoyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 10769195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).