3-[[2-(1-benzothiophen-4-yl)acetyl]-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]amino]propanoic acid

C25H28N2O3S — CID 67771208

IUPAC3-[[2-(1-benzothiophen-4-yl)acetyl]-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]amino]propanoic acid
SMILESO=C(O)CCN(C(=O)Cc1cccc2sccc12)[C@H](CN1CCCC1)c1ccccc1
InChIInChI=1S/C25H28N2O3S/c28-24(17-20-9-6-10-23-21(20)12-16-31-23)27(15-11-25(29)30)22(18-26-13-4-5-14-26)19-7-2-1-3-8-19/h1-3,6-10,12,16,22H,4-5,11,13-15,17-18H2,(H,29,30)/t22-/m1/s1
InChIKeyHDLNHDDFHIQEEB-JOCHJYFZSA-N
MW436.58 g/mol
LogP4.58
Rot. Bonds9

About 3-[[2-(1-benzothiophen-4-yl)acetyl]-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]amino]propanoic acid

3-[[2-(1-benzothiophen-4-yl)acetyl]-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]amino]propanoic acid (PubChem CID 67771208) has the molecular formula C25H28N2O3S and a molecular weight of 436.58 g/mol. Its IUPAC name is 3-[[2-(1-benzothiophen-4-yl)acetyl]-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(1-benzothiophen-4-yl)acetyl]-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]amino]propanoic acid
PubChem CID67771208
Molecular FormulaC25H28N2O3S
Molecular Weight436.58 g/mol
Exact Mass436.18
IUPAC Name3-[[2-(1-benzothiophen-4-yl)acetyl]-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]amino]propanoic acid
SMILESO=C(O)CCN(C(=O)Cc1cccc2sccc12)[C@H](CN1CCCC1)c1ccccc1
InChIInChI=1S/C25H28N2O3S/c28-24(17-20-9-6-10-23-21(20)12-16-31-23)27(15-11-25(29)30)22(18-26-13-4-5-14-26)19-7-2-1-3-8-19/h1-3,6-10,12,16,22H,4-5,11,13-15,17-18H2,(H,29,30)/t22-/m1/s1
InChIKeyHDLNHDDFHIQEEB-JOCHJYFZSA-N
XLogP4.58
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(1-benzothiophen-4-yl)acetyl]-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]amino]propanoic acid?
The IUPAC name of 3-[[2-(1-benzothiophen-4-yl)acetyl]-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]amino]propanoic acid (CID 67771208) is 3-[[2-(1-benzothiophen-4-yl)acetyl]-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-(1-benzothiophen-4-yl)acetyl]-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-(1-benzothiophen-4-yl)acetyl]-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]amino]propanoic acid is O=C(O)CCN(C(=O)Cc1cccc2sccc12)[C@H](CN1CCCC1)c1ccccc1.
What is the InChIKey of 3-[[2-(1-benzothiophen-4-yl)acetyl]-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]amino]propanoic acid?
The InChIKey is HDLNHDDFHIQEEB-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H28N2O3S/c28-24(17-20-9-6-10-23-21(20)12-16-31-23)27(15-11-25(29)30)22(18-26-13-4-5-14-26)19-7-2-1-3-8-19/h1-3,6-10,12,16,22H,4-5,11,13-15,17-18H2,(H,29,30)/t22-/m1/s1.
What are the key properties of 3-[[2-(1-benzothiophen-4-yl)acetyl]-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]amino]propanoic acid?
3-[[2-(1-benzothiophen-4-yl)acetyl]-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]amino]propanoic acid has a molecular weight of 436.58 g/mol, XLogP of 4.58, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(1-benzothiophen-4-yl)acetyl]-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]amino]propanoic acid is sourced from PubChem (CID 67771208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).