(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-2-[4-(2-methoxyethoxy)phenyl]pyrrolidine-3-carboxylic acid

C33H38N2O7 — CID 10816963

IUPAC(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-2-[4-(2-methoxyethoxy)phenyl]pyrrolidine-3-carboxylic acid
SMILESCCc1cccc(CC)c1NC(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OCCOC)cc1
InChIInChI=1S/C33H38N2O7/c1-4-21-7-6-8-22(5-2)31(21)34-29(36)19-35-18-26(24-11-14-27-28(17-24)42-20-41-27)30(33(37)38)32(35)23-9-12-25(13-10-23)40-16-15-39-3/h6-14,17,26,30,32H,4-5,15-16,18-20H2,1-3H3,(H,34,36)(H,37,38)/t26-,30-,32+/m1/s1
InChIKeyYPCZZHQNKFJAOP-FUKIBTTHSA-N
MW574.67 g/mol
LogP5.05
Rot. Bonds12

About (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-2-[4-(2-methoxyethoxy)phenyl]pyrrolidine-3-carboxylic acid

(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-2-[4-(2-methoxyethoxy)phenyl]pyrrolidine-3-carboxylic acid (PubChem CID 10816963) has the molecular formula C33H38N2O7 and a molecular weight of 574.67 g/mol. Its IUPAC name is (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-2-[4-(2-methoxyethoxy)phenyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-2-[4-(2-methoxyethoxy)phenyl]pyrrolidine-3-carboxylic acid
PubChem CID10816963
Molecular FormulaC33H38N2O7
Molecular Weight574.67 g/mol
Exact Mass574.27
IUPAC Name(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-2-[4-(2-methoxyethoxy)phenyl]pyrrolidine-3-carboxylic acid
SMILESCCc1cccc(CC)c1NC(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OCCOC)cc1
InChIInChI=1S/C33H38N2O7/c1-4-21-7-6-8-22(5-2)31(21)34-29(36)19-35-18-26(24-11-14-27-28(17-24)42-20-41-27)30(33(37)38)32(35)23-9-12-25(13-10-23)40-16-15-39-3/h6-14,17,26,30,32H,4-5,15-16,18-20H2,1-3H3,(H,34,36)(H,37,38)/t26-,30-,32+/m1/s1
InChIKeyYPCZZHQNKFJAOP-FUKIBTTHSA-N
XLogP5.05
TPSA106.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.67
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-2-[4-(2-methoxyethoxy)phenyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-2-[4-(2-methoxyethoxy)phenyl]pyrrolidine-3-carboxylic acid (CID 10816963) is (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-2-[4-(2-methoxyethoxy)phenyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-2-[4-(2-methoxyethoxy)phenyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-2-[4-(2-methoxyethoxy)phenyl]pyrrolidine-3-carboxylic acid is CCc1cccc(CC)c1NC(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OCCOC)cc1.
What is the InChIKey of (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-2-[4-(2-methoxyethoxy)phenyl]pyrrolidine-3-carboxylic acid?
The InChIKey is YPCZZHQNKFJAOP-FUKIBTTHSA-N. The full InChI is InChI=1S/C33H38N2O7/c1-4-21-7-6-8-22(5-2)31(21)34-29(36)19-35-18-26(24-11-14-27-28(17-24)42-20-41-27)30(33(37)38)32(35)23-9-12-25(13-10-23)40-16-15-39-3/h6-14,17,26,30,32H,4-5,15-16,18-20H2,1-3H3,(H,34,36)(H,37,38)/t26-,30-,32+/m1/s1.
What are the key properties of (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-2-[4-(2-methoxyethoxy)phenyl]pyrrolidine-3-carboxylic acid?
(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-2-[4-(2-methoxyethoxy)phenyl]pyrrolidine-3-carboxylic acid has a molecular weight of 574.67 g/mol, XLogP of 5.05, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-2-[4-(2-methoxyethoxy)phenyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 10816963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).