2-[[2-[[2-[[2-benzoylsulfanyl-2-(2,5-dihydroxypyrrol-1-yl)acetyl]amino]acetyl]amino]acetyl]amino]acetic acid

C19H20N4O8S — CID 54214970

IUPAC2-[[2-[[2-[[2-benzoylsulfanyl-2-(2,5-dihydroxypyrrol-1-yl)acetyl]amino]acetyl]amino]acetyl]amino]acetic acid
SMILESO=C(O)CNC(=O)CNC(=O)CNC(=O)C(SC(=O)c1ccccc1)n1c(O)ccc1O
InChIInChI=1S/C19H20N4O8S/c24-12(21-10-16(28)29)8-20-13(25)9-22-17(30)18(23-14(26)6-7-15(23)27)32-19(31)11-4-2-1-3-5-11/h1-7,18,26-27H,8-10H2,(H,20,25)(H,21,24)(H,22,30)(H,28,29)
InChIKeyPYNMVXIPVDJSPF-UHFFFAOYSA-N
MW464.46 g/mol
LogP-0.60
Rot. Bonds10

About 2-[[2-[[2-[[2-benzoylsulfanyl-2-(2,5-dihydroxypyrrol-1-yl)acetyl]amino]acetyl]amino]acetyl]amino]acetic acid

2-[[2-[[2-[[2-benzoylsulfanyl-2-(2,5-dihydroxypyrrol-1-yl)acetyl]amino]acetyl]amino]acetyl]amino]acetic acid (PubChem CID 54214970) has the molecular formula C19H20N4O8S and a molecular weight of 464.46 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-benzoylsulfanyl-2-(2,5-dihydroxypyrrol-1-yl)acetyl]amino]acetyl]amino]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[[2-[[2-benzoylsulfanyl-2-(2,5-dihydroxypyrrol-1-yl)acetyl]amino]acetyl]amino]acetyl]amino]acetic acid
PubChem CID54214970
Molecular FormulaC19H20N4O8S
Molecular Weight464.46 g/mol
Exact Mass464.10
IUPAC Name2-[[2-[[2-[[2-benzoylsulfanyl-2-(2,5-dihydroxypyrrol-1-yl)acetyl]amino]acetyl]amino]acetyl]amino]acetic acid
SMILESO=C(O)CNC(=O)CNC(=O)CNC(=O)C(SC(=O)c1ccccc1)n1c(O)ccc1O
InChIInChI=1S/C19H20N4O8S/c24-12(21-10-16(28)29)8-20-13(25)9-22-17(30)18(23-14(26)6-7-15(23)27)32-19(31)11-4-2-1-3-5-11/h1-7,18,26-27H,8-10H2,(H,20,25)(H,21,24)(H,22,30)(H,28,29)
InChIKeyPYNMVXIPVDJSPF-UHFFFAOYSA-N
XLogP-0.60
TPSA187.06 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.46
LogP ≤ 5-0.60
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[[2-benzoylsulfanyl-2-(2,5-dihydroxypyrrol-1-yl)acetyl]amino]acetyl]amino]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[[2-[[2-benzoylsulfanyl-2-(2,5-dihydroxypyrrol-1-yl)acetyl]amino]acetyl]amino]acetyl]amino]acetic acid (CID 54214970) is 2-[[2-[[2-[[2-benzoylsulfanyl-2-(2,5-dihydroxypyrrol-1-yl)acetyl]amino]acetyl]amino]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[[2-[[2-benzoylsulfanyl-2-(2,5-dihydroxypyrrol-1-yl)acetyl]amino]acetyl]amino]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[[2-[[2-benzoylsulfanyl-2-(2,5-dihydroxypyrrol-1-yl)acetyl]amino]acetyl]amino]acetyl]amino]acetic acid is O=C(O)CNC(=O)CNC(=O)CNC(=O)C(SC(=O)c1ccccc1)n1c(O)ccc1O.
What is the InChIKey of 2-[[2-[[2-[[2-benzoylsulfanyl-2-(2,5-dihydroxypyrrol-1-yl)acetyl]amino]acetyl]amino]acetyl]amino]acetic acid?
The InChIKey is PYNMVXIPVDJSPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O8S/c24-12(21-10-16(28)29)8-20-13(25)9-22-17(30)18(23-14(26)6-7-15(23)27)32-19(31)11-4-2-1-3-5-11/h1-7,18,26-27H,8-10H2,(H,20,25)(H,21,24)(H,22,30)(H,28,29).
What are the key properties of 2-[[2-[[2-[[2-benzoylsulfanyl-2-(2,5-dihydroxypyrrol-1-yl)acetyl]amino]acetyl]amino]acetyl]amino]acetic acid?
2-[[2-[[2-[[2-benzoylsulfanyl-2-(2,5-dihydroxypyrrol-1-yl)acetyl]amino]acetyl]amino]acetyl]amino]acetic acid has a molecular weight of 464.46 g/mol, XLogP of -0.60, 10 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[[2-benzoylsulfanyl-2-(2,5-dihydroxypyrrol-1-yl)acetyl]amino]acetyl]amino]acetyl]amino]acetic acid is sourced from PubChem (CID 54214970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).