3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]propanoic acid

C19H24ClN7O4 — CID 11562155

IUPAC3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]propanoic acid
SMILESN/C(=N\CCCCc1ccc(OCCC(=O)O)cc1)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C19H24ClN7O4/c20-15-17(22)26-16(21)14(25-15)18(30)27-19(23)24-9-2-1-3-11-4-6-12(7-5-11)31-10-8-13(28)29/h4-7H,1-3,8-10H2,(H,28,29)(H4,21,22,26)(H3,23,24,27,30)
InChIKeyOBEIEHDVAGSDIV-UHFFFAOYSA-N
MW449.90 g/mol
LogP1.22
Rot. Bonds10

About 3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]propanoic acid

3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]propanoic acid (PubChem CID 11562155) has the molecular formula C19H24ClN7O4 and a molecular weight of 449.90 g/mol. Its IUPAC name is 3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]propanoic acid
PubChem CID11562155
Molecular FormulaC19H24ClN7O4
Molecular Weight449.90 g/mol
Exact Mass449.16
IUPAC Name3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]propanoic acid
SMILESN/C(=N\CCCCc1ccc(OCCC(=O)O)cc1)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C19H24ClN7O4/c20-15-17(22)26-16(21)14(25-15)18(30)27-19(23)24-9-2-1-3-11-4-6-12(7-5-11)31-10-8-13(28)29/h4-7H,1-3,8-10H2,(H,28,29)(H4,21,22,26)(H3,23,24,27,30)
InChIKeyOBEIEHDVAGSDIV-UHFFFAOYSA-N
XLogP1.22
TPSA191.83 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.90
LogP ≤ 51.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]propanoic acid?
The IUPAC name of 3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]propanoic acid (CID 11562155) is 3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]propanoic acid.
What is the SMILES notation for 3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]propanoic acid?
The canonical SMILES for 3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]propanoic acid is N/C(=N\CCCCc1ccc(OCCC(=O)O)cc1)NC(=O)c1nc(Cl)c(N)nc1N.
What is the InChIKey of 3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]propanoic acid?
The InChIKey is OBEIEHDVAGSDIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN7O4/c20-15-17(22)26-16(21)14(25-15)18(30)27-19(23)24-9-2-1-3-11-4-6-12(7-5-11)31-10-8-13(28)29/h4-7H,1-3,8-10H2,(H,28,29)(H4,21,22,26)(H3,23,24,27,30).
What are the key properties of 3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]propanoic acid?
3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]propanoic acid has a molecular weight of 449.90 g/mol, XLogP of 1.22, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]propanoic acid is sourced from PubChem (CID 11562155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).