(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

C58H78N4O11 — CID 157252559

IUPAC(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
SMILESCCCNC(=O)CN1C[C@H](c2ccc(OC)cc2)[C@@H](C(=O)O)[C@@H]1CCCc1ccccc1OC.CCCON(CCC)C(=O)CN1C[C@H](c2ccc3c(c2)CCO3)[C@@H](C(=O)O)[C@@H]1CCCc1ccccc1OC
InChIInChI=1S/C31H42N2O6.C27H36N2O5/c1-4-16-33(39-17-5-2)29(34)21-32-20-25(23-13-14-28-24(19-23)15-18-38-28)30(31(35)36)26(32)11-8-10-22-9-6-7-12-27(22)37-3;1-4-16-28-25(30)18-29-17-22(19-12-14-21(33-2)15-13-19)26(27(31)32)23(29)10-7-9-20-8-5-6-11-24(20)34-3/h6-7,9,12-14,19,25-26,30H,4-5,8,10-11,15-18,20-21H2,1-3H3,(H,35,36);5-6,8,11-15,22-23,26H,4,7,9-10,16-18H2,1-3H3,(H,28,30)(H,31,32)/t25-,26+,30-;22-,23+,26-/m11/s1
InChIKeyAWMUTUAFXCRGTR-RVJRXDAKSA-N
MW1007.28 g/mol
LogP8.42
Rot. Bonds26

About (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

(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 (PubChem CID 157252559) has the molecular formula C58H78N4O11 and a molecular weight of 1007.28 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID157252559
Molecular FormulaC58H78N4O11
Molecular Weight1007.28 g/mol
Exact Mass1006.57
IUPAC Name(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
SMILESCCCNC(=O)CN1C[C@H](c2ccc(OC)cc2)[C@@H](C(=O)O)[C@@H]1CCCc1ccccc1OC.CCCON(CCC)C(=O)CN1C[C@H](c2ccc3c(c2)CCO3)[C@@H](C(=O)O)[C@@H]1CCCc1ccccc1OC
InChIInChI=1S/C31H42N2O6.C27H36N2O5/c1-4-16-33(39-17-5-2)29(34)21-32-20-25(23-13-14-28-24(19-23)15-18-38-28)30(31(35)36)26(32)11-8-10-22-9-6-7-12-27(22)37-3;1-4-16-28-25(30)18-29-17-22(19-12-14-21(33-2)15-13-19)26(27(31)32)23(29)10-7-9-20-8-5-6-11-24(20)34-3/h6-7,9,12-14,19,25-26,30H,4-5,8,10-11,15-18,20-21H2,1-3H3,(H,35,36);5-6,8,11-15,22-23,26H,4,7,9-10,16-18H2,1-3H3,(H,28,30)(H,31,32)/t25-,26+,30-;22-,23+,26-/m11/s1
InChIKeyAWMUTUAFXCRGTR-RVJRXDAKSA-N
XLogP8.42
TPSA176.64 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds26
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001007.28
LogP ≤ 58.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-[3-(2-methoxyphenyl)propyl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid
CID 58849090
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
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
(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
(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,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)-1-[2-[butyl-[3-(dimethylamino)propyl]amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2-methoxyphenoxy)ethyl]pyrrolidine-3-carboxylic acid
CID 58847761
1-[2-[butyl-[3-(dimethylamino)propyl]amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[(2-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 20830609
(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
(2S,4S)-1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2-methoxyphenoxy)ethyl]pyrrolidine-3-carboxylic acid
CID 54273664

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCNC(=O)CN1C[C@H](c2ccc(OC)cc2)[C@@H](C(=O)O)[C@@H]1CCCc1ccccc1OC.CCCON(CCC)C(=O)CN1C[C@H](c2ccc3c(c2)CCO3)[C@@H](C(=O)O)[C@@H]1CCCc1ccccc1OC.
What is the InChIKey of (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?
The InChIKey is AWMUTUAFXCRGTR-RVJRXDAKSA-N. The full InChI is InChI=1S/C31H42N2O6.C27H36N2O5/c1-4-16-33(39-17-5-2)29(34)21-32-20-25(23-13-14-28-24(19-23)15-18-38-28)30(31(35)36)26(32)11-8-10-22-9-6-7-12-27(22)37-3;1-4-16-28-25(30)18-29-17-22(19-12-14-21(33-2)15-13-19)26(27(31)32)23(29)10-7-9-20-8-5-6-11-24(20)34-3/h6-7,9,12-14,19,25-26,30H,4-5,8,10-11,15-18,20-21H2,1-3H3,(H,35,36);5-6,8,11-15,22-23,26H,4,7,9-10,16-18H2,1-3H3,(H,28,30)(H,31,32)/t25-,26+,30-;22-,23+,26-/m11/s1.
What are the key properties of (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?
(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 has a molecular weight of 1007.28 g/mol, XLogP of 8.42, 26 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 157252559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).