(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[[3-(2-ethyl-6-methylanilino)oxiran-2-yl]methyl]-2-[4-(2-propan-2-yloxyethoxy)phenyl]pyrrolidine-3-carboxylic acid

C35H42N2O7 — CID 153349089

IUPAC(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[[3-(2-ethyl-6-methylanilino)oxiran-2-yl]methyl]-2-[4-(2-propan-2-yloxyethoxy)phenyl]pyrrolidine-3-carboxylic acid
SMILESCCc1cccc(C)c1NC1OC1CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OCCOC(C)C)cc1
InChIInChI=1S/C35H42N2O7/c1-5-23-8-6-7-22(4)32(23)36-34-30(44-34)19-37-18-27(25-11-14-28-29(17-25)43-20-42-28)31(35(38)39)33(37)24-9-12-26(13-10-24)41-16-15-40-21(2)3/h6-14,17,21,27,30-31,33-34,36H,5,15-16,18-20H2,1-4H3,(H,38,39)/t27-,30?,31-,33+,34?/m1/s1
InChIKeyFSQFZAIPMUWIEN-WHNLJGTHSA-N
MW602.73 g/mol
LogP5.77
Rot. Bonds13

About (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[[3-(2-ethyl-6-methylanilino)oxiran-2-yl]methyl]-2-[4-(2-propan-2-yloxyethoxy)phenyl]pyrrolidine-3-carboxylic acid

(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[[3-(2-ethyl-6-methylanilino)oxiran-2-yl]methyl]-2-[4-(2-propan-2-yloxyethoxy)phenyl]pyrrolidine-3-carboxylic acid (PubChem CID 153349089) has the molecular formula C35H42N2O7 and a molecular weight of 602.73 g/mol. Its IUPAC name is (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[[3-(2-ethyl-6-methylanilino)oxiran-2-yl]methyl]-2-[4-(2-propan-2-yloxyethoxy)phenyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[[3-(2-ethyl-6-methylanilino)oxiran-2-yl]methyl]-2-[4-(2-propan-2-yloxyethoxy)phenyl]pyrrolidine-3-carboxylic acid
PubChem CID153349089
Molecular FormulaC35H42N2O7
Molecular Weight602.73 g/mol
Exact Mass602.30
IUPAC Name(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[[3-(2-ethyl-6-methylanilino)oxiran-2-yl]methyl]-2-[4-(2-propan-2-yloxyethoxy)phenyl]pyrrolidine-3-carboxylic acid
SMILESCCc1cccc(C)c1NC1OC1CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OCCOC(C)C)cc1
InChIInChI=1S/C35H42N2O7/c1-5-23-8-6-7-22(4)32(23)36-34-30(44-34)19-37-18-27(25-11-14-28-29(17-25)43-20-42-28)31(35(38)39)33(37)24-9-12-26(13-10-24)41-16-15-40-21(2)3/h6-14,17,21,27,30-31,33-34,36H,5,15-16,18-20H2,1-4H3,(H,38,39)/t27-,30?,31-,33+,34?/m1/s1
InChIKeyFSQFZAIPMUWIEN-WHNLJGTHSA-N
XLogP5.77
TPSA102.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.73
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', '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-[[3-(2-ethyl-6-methylanilino)oxiran-2-yl]methyl]-2-[4-(2-propan-2-yloxyethoxy)phenyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[[3-(2-ethyl-6-methylanilino)oxiran-2-yl]methyl]-2-[4-(2-propan-2-yloxyethoxy)phenyl]pyrrolidine-3-carboxylic acid (CID 153349089) is (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[[3-(2-ethyl-6-methylanilino)oxiran-2-yl]methyl]-2-[4-(2-propan-2-yloxyethoxy)phenyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[[3-(2-ethyl-6-methylanilino)oxiran-2-yl]methyl]-2-[4-(2-propan-2-yloxyethoxy)phenyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[[3-(2-ethyl-6-methylanilino)oxiran-2-yl]methyl]-2-[4-(2-propan-2-yloxyethoxy)phenyl]pyrrolidine-3-carboxylic acid is CCc1cccc(C)c1NC1OC1CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OCCOC(C)C)cc1.
What is the InChIKey of (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[[3-(2-ethyl-6-methylanilino)oxiran-2-yl]methyl]-2-[4-(2-propan-2-yloxyethoxy)phenyl]pyrrolidine-3-carboxylic acid?
The InChIKey is FSQFZAIPMUWIEN-WHNLJGTHSA-N. The full InChI is InChI=1S/C35H42N2O7/c1-5-23-8-6-7-22(4)32(23)36-34-30(44-34)19-37-18-27(25-11-14-28-29(17-25)43-20-42-28)31(35(38)39)33(37)24-9-12-26(13-10-24)41-16-15-40-21(2)3/h6-14,17,21,27,30-31,33-34,36H,5,15-16,18-20H2,1-4H3,(H,38,39)/t27-,30?,31-,33+,34?/m1/s1.
What are the key properties of (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[[3-(2-ethyl-6-methylanilino)oxiran-2-yl]methyl]-2-[4-(2-propan-2-yloxyethoxy)phenyl]pyrrolidine-3-carboxylic acid?
(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[[3-(2-ethyl-6-methylanilino)oxiran-2-yl]methyl]-2-[4-(2-propan-2-yloxyethoxy)phenyl]pyrrolidine-3-carboxylic acid has a molecular weight of 602.73 g/mol, XLogP of 5.77, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[[3-(2-ethyl-6-methylanilino)oxiran-2-yl]methyl]-2-[4-(2-propan-2-yloxyethoxy)phenyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 153349089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).