3-[[2-[[2-[[2-(butanoylamino)acetyl]amino]acetyl]amino]acetyl]amino]-2-pyrrol-1-ylpropanoic acid

C17H25N5O6 — CID 175773232

IUPAC3-[[2-[[2-[[2-(butanoylamino)acetyl]amino]acetyl]amino]acetyl]amino]-2-pyrrol-1-ylpropanoic acid
SMILESCCCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(C(=O)O)n1cccc1
InChIInChI=1S/C17H25N5O6/c1-2-5-13(23)19-9-15(25)21-11-16(26)20-10-14(24)18-8-12(17(27)28)22-6-3-4-7-22/h3-4,6-7,12H,2,5,8-11H2,1H3,(H,18,24)(H,19,23)(H,20,26)(H,21,25)(H,27,28)
InChIKeyLXFDBPPOTDLFNV-UHFFFAOYSA-N
MW395.42 g/mol
LogP-1.62
Rot. Bonds12

About 3-[[2-[[2-[[2-(butanoylamino)acetyl]amino]acetyl]amino]acetyl]amino]-2-pyrrol-1-ylpropanoic acid

3-[[2-[[2-[[2-(butanoylamino)acetyl]amino]acetyl]amino]acetyl]amino]-2-pyrrol-1-ylpropanoic acid (PubChem CID 175773232) has the molecular formula C17H25N5O6 and a molecular weight of 395.42 g/mol. Its IUPAC name is 3-[[2-[[2-[[2-(butanoylamino)acetyl]amino]acetyl]amino]acetyl]amino]-2-pyrrol-1-ylpropanoic acid.

Molecular Properties

Compound Name3-[[2-[[2-[[2-(butanoylamino)acetyl]amino]acetyl]amino]acetyl]amino]-2-pyrrol-1-ylpropanoic acid
PubChem CID175773232
Molecular FormulaC17H25N5O6
Molecular Weight395.42 g/mol
Exact Mass395.18
IUPAC Name3-[[2-[[2-[[2-(butanoylamino)acetyl]amino]acetyl]amino]acetyl]amino]-2-pyrrol-1-ylpropanoic acid
SMILESCCCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(C(=O)O)n1cccc1
InChIInChI=1S/C17H25N5O6/c1-2-5-13(23)19-9-15(25)21-11-16(26)20-10-14(24)18-8-12(17(27)28)22-6-3-4-7-22/h3-4,6-7,12H,2,5,8-11H2,1H3,(H,18,24)(H,19,23)(H,20,26)(H,21,25)(H,27,28)
InChIKeyLXFDBPPOTDLFNV-UHFFFAOYSA-N
XLogP-1.62
TPSA158.63 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 5-1.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[2-[[2-(butanoylamino)acetyl]amino]acetyl]amino]acetyl]amino]-2-pyrrol-1-ylpropanoic acid?
The IUPAC name of 3-[[2-[[2-[[2-(butanoylamino)acetyl]amino]acetyl]amino]acetyl]amino]-2-pyrrol-1-ylpropanoic acid (CID 175773232) is 3-[[2-[[2-[[2-(butanoylamino)acetyl]amino]acetyl]amino]acetyl]amino]-2-pyrrol-1-ylpropanoic acid.
What is the SMILES notation for 3-[[2-[[2-[[2-(butanoylamino)acetyl]amino]acetyl]amino]acetyl]amino]-2-pyrrol-1-ylpropanoic acid?
The canonical SMILES for 3-[[2-[[2-[[2-(butanoylamino)acetyl]amino]acetyl]amino]acetyl]amino]-2-pyrrol-1-ylpropanoic acid is CCCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(C(=O)O)n1cccc1.
What is the InChIKey of 3-[[2-[[2-[[2-(butanoylamino)acetyl]amino]acetyl]amino]acetyl]amino]-2-pyrrol-1-ylpropanoic acid?
The InChIKey is LXFDBPPOTDLFNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O6/c1-2-5-13(23)19-9-15(25)21-11-16(26)20-10-14(24)18-8-12(17(27)28)22-6-3-4-7-22/h3-4,6-7,12H,2,5,8-11H2,1H3,(H,18,24)(H,19,23)(H,20,26)(H,21,25)(H,27,28).
What are the key properties of 3-[[2-[[2-[[2-(butanoylamino)acetyl]amino]acetyl]amino]acetyl]amino]-2-pyrrol-1-ylpropanoic acid?
3-[[2-[[2-[[2-(butanoylamino)acetyl]amino]acetyl]amino]acetyl]amino]-2-pyrrol-1-ylpropanoic acid has a molecular weight of 395.42 g/mol, XLogP of -1.62, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[2-[[2-(butanoylamino)acetyl]amino]acetyl]amino]acetyl]amino]-2-pyrrol-1-ylpropanoic acid is sourced from PubChem (CID 175773232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).