(2R,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-1-[3-(2,6-dimethylphenyl)-2-oxopropyl]-2-[4-(2-propan-2-yloxyethoxy)phenyl]pyrrolidine-3-carboxylic acid

C35H41NO6 — CID 161284423

IUPAC(2R,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-1-[3-(2,6-dimethylphenyl)-2-oxopropyl]-2-[4-(2-propan-2-yloxyethoxy)phenyl]pyrrolidine-3-carboxylic acid
SMILESCc1cccc(C)c1CC(=O)CN1C[C@H](c2ccc3c(c2)CCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OCCOC(C)C)cc1
InChIInChI=1S/C35H41NO6/c1-22(2)40-16-17-41-29-11-8-25(9-12-29)34-33(35(38)39)31(26-10-13-32-27(18-26)14-15-42-32)21-36(34)20-28(37)19-30-23(3)6-5-7-24(30)4/h5-13,18,22,31,33-34H,14-17,19-21H2,1-4H3,(H,38,39)/t31-,33-,34+/m1/s1
InChIKeyPOXWBNGADHICHW-VSACWKETSA-N
MW571.71 g/mol
LogP5.70
Rot. Bonds12

About (2R,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-1-[3-(2,6-dimethylphenyl)-2-oxopropyl]-2-[4-(2-propan-2-yloxyethoxy)phenyl]pyrrolidine-3-carboxylic acid

(2R,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-1-[3-(2,6-dimethylphenyl)-2-oxopropyl]-2-[4-(2-propan-2-yloxyethoxy)phenyl]pyrrolidine-3-carboxylic acid (PubChem CID 161284423) has the molecular formula C35H41NO6 and a molecular weight of 571.71 g/mol. Its IUPAC name is (2R,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-1-[3-(2,6-dimethylphenyl)-2-oxopropyl]-2-[4-(2-propan-2-yloxyethoxy)phenyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-1-[3-(2,6-dimethylphenyl)-2-oxopropyl]-2-[4-(2-propan-2-yloxyethoxy)phenyl]pyrrolidine-3-carboxylic acid
PubChem CID161284423
Molecular FormulaC35H41NO6
Molecular Weight571.71 g/mol
Exact Mass571.29
IUPAC Name(2R,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-1-[3-(2,6-dimethylphenyl)-2-oxopropyl]-2-[4-(2-propan-2-yloxyethoxy)phenyl]pyrrolidine-3-carboxylic acid
SMILESCc1cccc(C)c1CC(=O)CN1C[C@H](c2ccc3c(c2)CCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OCCOC(C)C)cc1
InChIInChI=1S/C35H41NO6/c1-22(2)40-16-17-41-29-11-8-25(9-12-29)34-33(35(38)39)31(26-10-13-32-27(18-26)14-15-42-32)21-36(34)20-28(37)19-30-23(3)6-5-7-24(30)4/h5-13,18,22,31,33-34H,14-17,19-21H2,1-4H3,(H,38,39)/t31-,33-,34+/m1/s1
InChIKeyPOXWBNGADHICHW-VSACWKETSA-N
XLogP5.70
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.71
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-1-[3-(2,6-dimethylphenyl)-2-oxopropyl]-2-[4-(2-propan-2-yloxyethoxy)phenyl]pyrrolidine-3-carboxylic acid with MolForge

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Related Compounds

1-[(2R,3R,4S)-3-acetyl-4-(1,3-benzodioxol-5-yl)-2-[4-(2-propan-2-yloxyethoxy)phenyl]pyrrolidin-1-yl]-3-(2,6-dimethylphenyl)propan-2-one
CID 159596252
(2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-[bis(2-methylphenyl)methylamino]-2-oxoethyl]-2-[4-(2-propan-2-yloxyethoxy)phenyl]pyrrolidine-3-carboxylic acid
CID 100950179
(1R,2R,5S)-5-(1,3-benzodioxol-5-yl)-3-[3-(2,6-dimethylphenyl)-2-oxopropyl]-2-[4-(2-propan-2-yloxyethoxy)phenyl]cyclopentane-1-carboxylic acid
CID 158674769
(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[3-(2,6-diethylphenyl)-2-oxopropyl]-2-(4-propoxyphenyl)pyrrolidine-3-carboxylic acid;methane
CID 162091326
(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
(2S,3S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-3-carboxylic acid
CID 70110614
(2R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-butoxyphenyl)-1-[2-(2,6-diethylanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 54502404
4-(1,3-benzodioxol-5-yl)-1-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-2-(4-propoxyphenyl)pyrrolidine-3-carboxylic acid
CID 23294753
4-(1,3-benzodioxol-5-yl)-1-[2-[bis(2-methylphenyl)methylamino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 69423742
4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrolidine-3-carboxylic acid
CID 18417406
(2S,3S)-4-(1,3-benzodioxol-5-yl)-1-[2-(2,3-dimethylanilino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 57135292
(2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-ethyl-3-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 11827489

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-1-[3-(2,6-dimethylphenyl)-2-oxopropyl]-2-[4-(2-propan-2-yloxyethoxy)phenyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (2R,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-1-[3-(2,6-dimethylphenyl)-2-oxopropyl]-2-[4-(2-propan-2-yloxyethoxy)phenyl]pyrrolidine-3-carboxylic acid (CID 161284423) is (2R,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-1-[3-(2,6-dimethylphenyl)-2-oxopropyl]-2-[4-(2-propan-2-yloxyethoxy)phenyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-1-[3-(2,6-dimethylphenyl)-2-oxopropyl]-2-[4-(2-propan-2-yloxyethoxy)phenyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (2R,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-1-[3-(2,6-dimethylphenyl)-2-oxopropyl]-2-[4-(2-propan-2-yloxyethoxy)phenyl]pyrrolidine-3-carboxylic acid is Cc1cccc(C)c1CC(=O)CN1C[C@H](c2ccc3c(c2)CCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OCCOC(C)C)cc1.
What is the InChIKey of (2R,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-1-[3-(2,6-dimethylphenyl)-2-oxopropyl]-2-[4-(2-propan-2-yloxyethoxy)phenyl]pyrrolidine-3-carboxylic acid?
The InChIKey is POXWBNGADHICHW-VSACWKETSA-N. The full InChI is InChI=1S/C35H41NO6/c1-22(2)40-16-17-41-29-11-8-25(9-12-29)34-33(35(38)39)31(26-10-13-32-27(18-26)14-15-42-32)21-36(34)20-28(37)19-30-23(3)6-5-7-24(30)4/h5-13,18,22,31,33-34H,14-17,19-21H2,1-4H3,(H,38,39)/t31-,33-,34+/m1/s1.
What are the key properties of (2R,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-1-[3-(2,6-dimethylphenyl)-2-oxopropyl]-2-[4-(2-propan-2-yloxyethoxy)phenyl]pyrrolidine-3-carboxylic acid?
(2R,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-1-[3-(2,6-dimethylphenyl)-2-oxopropyl]-2-[4-(2-propan-2-yloxyethoxy)phenyl]pyrrolidine-3-carboxylic acid has a molecular weight of 571.71 g/mol, XLogP of 5.70, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-1-[3-(2,6-dimethylphenyl)-2-oxopropyl]-2-[4-(2-propan-2-yloxyethoxy)phenyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 161284423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).