(2S,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[(E)-2,2-dimethylpent-3-enyl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid

C28H42N2O5 — CID 58849050

IUPAC(2S,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[(E)-2,2-dimethylpent-3-enyl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid
SMILESC/C=C/C(C)(C)C[C@H]1[C@H](C(=O)O)[C@@H](c2ccc3c(c2)CCO3)CN1CC(=O)N(CCC)OCCC
InChIInChI=1S/C28H42N2O5/c1-6-12-28(4,5)17-23-26(27(32)33)22(20-9-10-24-21(16-20)11-15-34-24)18-29(23)19-25(31)30(13-7-2)35-14-8-3/h6,9-10,12,16,22-23,26H,7-8,11,13-15,17-19H2,1-5H3,(H,32,33)/b12-6+/t22-,23+,26-/m1/s1
InChIKeyUYSVGSMLJXLRQK-DOEOIYOISA-N
MW486.65 g/mol
LogP4.66
Rot. Bonds12

About (2S,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[(E)-2,2-dimethylpent-3-enyl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid

(2S,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[(E)-2,2-dimethylpent-3-enyl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 58849050) has the molecular formula C28H42N2O5 and a molecular weight of 486.65 g/mol. Its IUPAC name is (2S,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[(E)-2,2-dimethylpent-3-enyl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[(E)-2,2-dimethylpent-3-enyl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid
PubChem CID58849050
Molecular FormulaC28H42N2O5
Molecular Weight486.65 g/mol
Exact Mass486.31
IUPAC Name(2S,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[(E)-2,2-dimethylpent-3-enyl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid
SMILESC/C=C/C(C)(C)C[C@H]1[C@H](C(=O)O)[C@@H](c2ccc3c(c2)CCO3)CN1CC(=O)N(CCC)OCCC
InChIInChI=1S/C28H42N2O5/c1-6-12-28(4,5)17-23-26(27(32)33)22(20-9-10-24-21(16-20)11-15-34-24)18-29(23)19-25(31)30(13-7-2)35-14-8-3/h6,9-10,12,16,22-23,26H,7-8,11,13-15,17-19H2,1-5H3,(H,32,33)/b12-6+/t22-,23+,26-/m1/s1
InChIKeyUYSVGSMLJXLRQK-DOEOIYOISA-N
XLogP4.66
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.65
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(2,2-dimethylpentyl)-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid
CID 54343304
4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(1,3-dioxolan-2-yl)-2-methylpropyl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid
CID 20870138
(2R,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyrrolidine-3-carboxylic acid
CID 58848554
(2S,4S)-1-[2-[4-aminobutyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(2,2-dimethylpent-3-enyl)pyrrolidine-3-carboxylic acid
CID 54150974
4-(2,3-dihydro-1-benzofuran-5-yl)-2-[(2-methoxyphenoxy)methyl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid
CID 20870166
(2S,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]-2-(2-pyrimidin-2-ylethyl)pyrrolidine-3-carboxylic acid
CID 54054838
(2S,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(1-methylpyrrol-2-yl)ethyl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid
CID 58848511
(2S,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(3-methyl-2-oxo-1,3-diazinan-1-yl)ethyl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid
CID 58848867
(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(propoxy)amino]-2-oxoethyl]-2-(2,2,4-trimethylpent-3-enyl)pyrrolidine-3-carboxylic acid
CID 58849148
(2S,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[3-(2-methoxyphenyl)propyl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid;(2S,3R,4S)-4-(4-methoxyphenyl)-2-[3-(2-methoxyphenyl)propyl]-1-[2-oxo-2-(propylamino)ethyl]pyrrolidine-3-carboxylic acid
CID 157252559
(2S,3R,4S)-1-[2-[4-aminobutyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(1,3-dioxolan-2-yl)-2-methylpropyl]pyrrolidine-3-carboxylic acid
CID 58848891
(2S,3R,4S)-1-[2-[4-aminobutyl(butyl)amino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-(2,2-dimethylpent-3-enyl)pyrrolidine-3-carboxylic acid
CID 91003862

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[(E)-2,2-dimethylpent-3-enyl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (2S,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[(E)-2,2-dimethylpent-3-enyl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid (CID 58849050) is (2S,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[(E)-2,2-dimethylpent-3-enyl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2S,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[(E)-2,2-dimethylpent-3-enyl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (2S,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[(E)-2,2-dimethylpent-3-enyl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid is C/C=C/C(C)(C)C[C@H]1[C@H](C(=O)O)[C@@H](c2ccc3c(c2)CCO3)CN1CC(=O)N(CCC)OCCC.
What is the InChIKey of (2S,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[(E)-2,2-dimethylpent-3-enyl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid?
The InChIKey is UYSVGSMLJXLRQK-DOEOIYOISA-N. The full InChI is InChI=1S/C28H42N2O5/c1-6-12-28(4,5)17-23-26(27(32)33)22(20-9-10-24-21(16-20)11-15-34-24)18-29(23)19-25(31)30(13-7-2)35-14-8-3/h6,9-10,12,16,22-23,26H,7-8,11,13-15,17-19H2,1-5H3,(H,32,33)/b12-6+/t22-,23+,26-/m1/s1.
What are the key properties of (2S,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[(E)-2,2-dimethylpent-3-enyl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid?
(2S,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[(E)-2,2-dimethylpent-3-enyl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 486.65 g/mol, XLogP of 4.66, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[(E)-2,2-dimethylpent-3-enyl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 58849050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).