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

C19H24ClN7O5 — CID 24752893

IUPAC(2S)-3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]-2-hydroxypropanoic acid
SMILESN/C(=N\CCCCc1ccc(OC[C@H](O)C(=O)O)cc1)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C19H24ClN7O5/c20-14-16(22)26-15(21)13(25-14)17(29)27-19(23)24-8-2-1-3-10-4-6-11(7-5-10)32-9-12(28)18(30)31/h4-7,12,28H,1-3,8-9H2,(H,30,31)(H4,21,22,26)(H3,23,24,27,29)/t12-/m0/s1
InChIKeyCPAFROXGVFVAKG-LBPRGKRZSA-N
MW465.90 g/mol
LogP0.19
Rot. Bonds10

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

(2S)-3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]-2-hydroxypropanoic acid (PubChem CID 24752893) has the molecular formula C19H24ClN7O5 and a molecular weight of 465.90 g/mol. Its IUPAC name is (2S)-3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]-2-hydroxypropanoic acid
PubChem CID24752893
Molecular FormulaC19H24ClN7O5
Molecular Weight465.90 g/mol
Exact Mass465.15
IUPAC Name(2S)-3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]-2-hydroxypropanoic acid
SMILESN/C(=N\CCCCc1ccc(OC[C@H](O)C(=O)O)cc1)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C19H24ClN7O5/c20-14-16(22)26-15(21)13(25-14)17(29)27-19(23)24-8-2-1-3-10-4-6-11(7-5-10)32-9-12(28)18(30)31/h4-7,12,28H,1-3,8-9H2,(H,30,31)(H4,21,22,26)(H3,23,24,27,29)/t12-/m0/s1
InChIKeyCPAFROXGVFVAKG-LBPRGKRZSA-N
XLogP0.19
TPSA212.06 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.90
LogP ≤ 50.19
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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 (2S)-3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]-2-hydroxypropanoic acid?
The IUPAC name of (2S)-3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]-2-hydroxypropanoic acid (CID 24752893) is (2S)-3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]-2-hydroxypropanoic acid.
What is the SMILES notation for (2S)-3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]-2-hydroxypropanoic acid?
The canonical SMILES for (2S)-3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]-2-hydroxypropanoic acid is N/C(=N\CCCCc1ccc(OC[C@H](O)C(=O)O)cc1)NC(=O)c1nc(Cl)c(N)nc1N.
What is the InChIKey of (2S)-3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]-2-hydroxypropanoic acid?
The InChIKey is CPAFROXGVFVAKG-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H24ClN7O5/c20-14-16(22)26-15(21)13(25-14)17(29)27-19(23)24-8-2-1-3-10-4-6-11(7-5-10)32-9-12(28)18(30)31/h4-7,12,28H,1-3,8-9H2,(H,30,31)(H4,21,22,26)(H3,23,24,27,29)/t12-/m0/s1.
What are the key properties of (2S)-3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]-2-hydroxypropanoic acid?
(2S)-3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]-2-hydroxypropanoic acid has a molecular weight of 465.90 g/mol, XLogP of 0.19, 10 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]-2-hydroxypropanoic acid is sourced from PubChem (CID 24752893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).