3-(6-amino-3-pyridinyl)-2-[[[3-(6-amino-3-pyridinyl)-2-carboxypropyl]diselanyl]methyl]propanoic acid

C18H22N4O4Se2 — CID 66563350

IUPAC3-(6-amino-3-pyridinyl)-2-[[[3-(6-amino-3-pyridinyl)-2-carboxypropyl]diselanyl]methyl]propanoic acid
SMILESNc1ccc(CC(C[Se][Se]CC(Cc2ccc(N)nc2)C(=O)O)C(=O)O)cn1
InChIInChI=1S/C18H22N4O4Se2/c19-15-3-1-11(7-21-15)5-13(17(23)24)9-27-28-10-14(18(25)26)6-12-2-4-16(20)22-8-12/h1-4,7-8,13-14H,5-6,9-10H2,(H2,19,21)(H2,20,22)(H,23,24)(H,25,26)
InChIKeyMYECLQPAUDYVIW-UHFFFAOYSA-N
MW516.32 g/mol
LogP0.99
Rot. Bonds11

About 3-(6-amino-3-pyridinyl)-2-[[[3-(6-amino-3-pyridinyl)-2-carboxypropyl]diselanyl]methyl]propanoic acid

3-(6-amino-3-pyridinyl)-2-[[[3-(6-amino-3-pyridinyl)-2-carboxypropyl]diselanyl]methyl]propanoic acid (PubChem CID 66563350) has the molecular formula C18H22N4O4Se2 and a molecular weight of 516.32 g/mol. Its IUPAC name is 3-(6-amino-3-pyridinyl)-2-[[[3-(6-amino-3-pyridinyl)-2-carboxypropyl]diselanyl]methyl]propanoic acid.

Molecular Properties

Compound Name3-(6-amino-3-pyridinyl)-2-[[[3-(6-amino-3-pyridinyl)-2-carboxypropyl]diselanyl]methyl]propanoic acid
PubChem CID66563350
Molecular FormulaC18H22N4O4Se2
Molecular Weight516.32 g/mol
Exact Mass518.00
IUPAC Name3-(6-amino-3-pyridinyl)-2-[[[3-(6-amino-3-pyridinyl)-2-carboxypropyl]diselanyl]methyl]propanoic acid
SMILESNc1ccc(CC(C[Se][Se]CC(Cc2ccc(N)nc2)C(=O)O)C(=O)O)cn1
InChIInChI=1S/C18H22N4O4Se2/c19-15-3-1-11(7-21-15)5-13(17(23)24)9-27-28-10-14(18(25)26)6-12-2-4-16(20)22-8-12/h1-4,7-8,13-14H,5-6,9-10H2,(H2,19,21)(H2,20,22)(H,23,24)(H,25,26)
InChIKeyMYECLQPAUDYVIW-UHFFFAOYSA-N
XLogP0.99
TPSA152.42 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.32
LogP ≤ 50.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(6-amino-3-pyridinyl)-2-[[[3-(6-amino-3-pyridinyl)-2-carboxypropyl]diselanyl]methyl]propanoic acid?
The IUPAC name of 3-(6-amino-3-pyridinyl)-2-[[[3-(6-amino-3-pyridinyl)-2-carboxypropyl]diselanyl]methyl]propanoic acid (CID 66563350) is 3-(6-amino-3-pyridinyl)-2-[[[3-(6-amino-3-pyridinyl)-2-carboxypropyl]diselanyl]methyl]propanoic acid.
What is the SMILES notation for 3-(6-amino-3-pyridinyl)-2-[[[3-(6-amino-3-pyridinyl)-2-carboxypropyl]diselanyl]methyl]propanoic acid?
The canonical SMILES for 3-(6-amino-3-pyridinyl)-2-[[[3-(6-amino-3-pyridinyl)-2-carboxypropyl]diselanyl]methyl]propanoic acid is Nc1ccc(CC(C[Se][Se]CC(Cc2ccc(N)nc2)C(=O)O)C(=O)O)cn1.
What is the InChIKey of 3-(6-amino-3-pyridinyl)-2-[[[3-(6-amino-3-pyridinyl)-2-carboxypropyl]diselanyl]methyl]propanoic acid?
The InChIKey is MYECLQPAUDYVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4Se2/c19-15-3-1-11(7-21-15)5-13(17(23)24)9-27-28-10-14(18(25)26)6-12-2-4-16(20)22-8-12/h1-4,7-8,13-14H,5-6,9-10H2,(H2,19,21)(H2,20,22)(H,23,24)(H,25,26).
What are the key properties of 3-(6-amino-3-pyridinyl)-2-[[[3-(6-amino-3-pyridinyl)-2-carboxypropyl]diselanyl]methyl]propanoic acid?
3-(6-amino-3-pyridinyl)-2-[[[3-(6-amino-3-pyridinyl)-2-carboxypropyl]diselanyl]methyl]propanoic acid has a molecular weight of 516.32 g/mol, XLogP of 0.99, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-amino-3-pyridinyl)-2-[[[3-(6-amino-3-pyridinyl)-2-carboxypropyl]diselanyl]methyl]propanoic acid is sourced from PubChem (CID 66563350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).