2-[3-[(3S)-1-[(2S)-2-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-phenylethyl]pyrrolidin-3-yl]propoxy]acetic acid

C26H32Cl2N2O4 — CID 159839139

IUPAC2-[3-[(3S)-1-[(2S)-2-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-phenylethyl]pyrrolidin-3-yl]propoxy]acetic acid
SMILESCN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H](CN1CC[C@H](CCCOCC(=O)O)C1)c1ccccc1
InChIInChI=1S/C26H32Cl2N2O4/c1-29(25(31)15-20-9-10-22(27)23(28)14-20)24(21-7-3-2-4-8-21)17-30-12-11-19(16-30)6-5-13-34-18-26(32)33/h2-4,7-10,14,19,24H,5-6,11-13,15-18H2,1H3,(H,32,33)/t19-,24+/m0/s1
InChIKeyNOLQKEBOKFVLHG-YADARESESA-N
MW507.46 g/mol
LogP4.94
Rot. Bonds12

About 2-[3-[(3S)-1-[(2S)-2-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-phenylethyl]pyrrolidin-3-yl]propoxy]acetic acid

2-[3-[(3S)-1-[(2S)-2-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-phenylethyl]pyrrolidin-3-yl]propoxy]acetic acid (PubChem CID 159839139) has the molecular formula C26H32Cl2N2O4 and a molecular weight of 507.46 g/mol. Its IUPAC name is 2-[3-[(3S)-1-[(2S)-2-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-phenylethyl]pyrrolidin-3-yl]propoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[(3S)-1-[(2S)-2-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-phenylethyl]pyrrolidin-3-yl]propoxy]acetic acid
PubChem CID159839139
Molecular FormulaC26H32Cl2N2O4
Molecular Weight507.46 g/mol
Exact Mass506.17
IUPAC Name2-[3-[(3S)-1-[(2S)-2-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-phenylethyl]pyrrolidin-3-yl]propoxy]acetic acid
SMILESCN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H](CN1CC[C@H](CCCOCC(=O)O)C1)c1ccccc1
InChIInChI=1S/C26H32Cl2N2O4/c1-29(25(31)15-20-9-10-22(27)23(28)14-20)24(21-7-3-2-4-8-21)17-30-12-11-19(16-30)6-5-13-34-18-26(32)33/h2-4,7-10,14,19,24H,5-6,11-13,15-18H2,1H3,(H,32,33)/t19-,24+/m0/s1
InChIKeyNOLQKEBOKFVLHG-YADARESESA-N
XLogP4.94
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.46
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(3S)-1-[(2S)-2-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-phenylethyl]pyrrolidin-3-yl]oxyacetic acid;hydrochloride
CID 162306507
2-(3,4-dichlorophenyl)-N-[2-(3,4-dihydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide
CID 123194811
[1-[2-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-phenylethyl]pyrrolidin-3-yl] methanesulfonate
CID 121348107
[1-[2-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-phenylethyl]pyrrolidin-3-yl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]carbamic acid
CID 121348059
2-(3,4-dichlorophenyl)-N-methyl-N-[(1S)-1-phenyl-2-[(3S)-3-[2-(2-propoxyethoxy)ethylamino]pyrrolidin-1-yl]ethyl]acetamide
CID 163856540
N-[(1S)-2-[(3S)-3-azidopyrrolidin-1-yl]-1-phenylethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide
CID 121348073
2-(3,4-dichlorophenyl)-N-methyl-N-[(1S)-1-phenyl-2-[(3S)-3-[2-[2-(trifluoromethoxy)ethoxy]ethylamino]pyrrolidin-1-yl]ethyl]acetamide
CID 121447783
2-(3,4-dichlorophenyl)-N-[(1S)-2-(3-fluoro-3-methylpyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide
CID 121357537
2-(3,4-dichlorophenyl)-N-[1-[4-(2-hydroxyethoxy)phenyl]-2-(3-hydroxypyrrolidin-1-yl)ethyl]-N-methylacetamide
CID 123155150
2-(3,4-dichlorophenyl)-N-[2-(3-hydroxypyrrolidin-1-yl)-1-(3-nitrosophenyl)ethyl]-N-methylacetamide
CID 123295734
2-(3,4-dichlorophenyl)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N'-methylacetohydrazide
CID 139788084
2-[2-(2-methoxyethoxy)ethoxy]ethyl N-[1-[2-[[2-(4-chloro-3-methylphenyl)acetyl]-methylamino]-2-phenylethyl]pyrrolidin-3-yl]carbamate
CID 144767930

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3S)-1-[(2S)-2-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-phenylethyl]pyrrolidin-3-yl]propoxy]acetic acid?
The IUPAC name of 2-[3-[(3S)-1-[(2S)-2-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-phenylethyl]pyrrolidin-3-yl]propoxy]acetic acid (CID 159839139) is 2-[3-[(3S)-1-[(2S)-2-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-phenylethyl]pyrrolidin-3-yl]propoxy]acetic acid.
What is the SMILES notation for 2-[3-[(3S)-1-[(2S)-2-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-phenylethyl]pyrrolidin-3-yl]propoxy]acetic acid?
The canonical SMILES for 2-[3-[(3S)-1-[(2S)-2-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-phenylethyl]pyrrolidin-3-yl]propoxy]acetic acid is CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H](CN1CC[C@H](CCCOCC(=O)O)C1)c1ccccc1.
What is the InChIKey of 2-[3-[(3S)-1-[(2S)-2-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-phenylethyl]pyrrolidin-3-yl]propoxy]acetic acid?
The InChIKey is NOLQKEBOKFVLHG-YADARESESA-N. The full InChI is InChI=1S/C26H32Cl2N2O4/c1-29(25(31)15-20-9-10-22(27)23(28)14-20)24(21-7-3-2-4-8-21)17-30-12-11-19(16-30)6-5-13-34-18-26(32)33/h2-4,7-10,14,19,24H,5-6,11-13,15-18H2,1H3,(H,32,33)/t19-,24+/m0/s1.
What are the key properties of 2-[3-[(3S)-1-[(2S)-2-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-phenylethyl]pyrrolidin-3-yl]propoxy]acetic acid?
2-[3-[(3S)-1-[(2S)-2-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-phenylethyl]pyrrolidin-3-yl]propoxy]acetic acid has a molecular weight of 507.46 g/mol, XLogP of 4.94, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3S)-1-[(2S)-2-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-phenylethyl]pyrrolidin-3-yl]propoxy]acetic acid is sourced from PubChem (CID 159839139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).