3-(6-amino-5-chloro-3-pyridinyl)-2-[[[3-(6-amino-5-chloro-3-pyridinyl)-2-carboxypropyl]diselanyl]methyl]propanoic acid

C18H20Cl2N4O4Se2 — CID 66563352

IUPAC3-(6-amino-5-chloro-3-pyridinyl)-2-[[[3-(6-amino-5-chloro-3-pyridinyl)-2-carboxypropyl]diselanyl]methyl]propanoic acid
SMILESNc1ncc(CC(C[Se][Se]CC(Cc2cnc(N)c(Cl)c2)C(=O)O)C(=O)O)cc1Cl
InChIInChI=1S/C18H20Cl2N4O4Se2/c19-13-3-9(5-23-15(13)21)1-11(17(25)26)7-29-30-8-12(18(27)28)2-10-4-14(20)16(22)24-6-10/h3-6,11-12H,1-2,7-8H2,(H2,21,23)(H2,22,24)(H,25,26)(H,27,28)
InChIKeyLKLRNWHRLUKWFJ-UHFFFAOYSA-N
MW585.21 g/mol
LogP2.29
Rot. Bonds11

About 3-(6-amino-5-chloro-3-pyridinyl)-2-[[[3-(6-amino-5-chloro-3-pyridinyl)-2-carboxypropyl]diselanyl]methyl]propanoic acid

3-(6-amino-5-chloro-3-pyridinyl)-2-[[[3-(6-amino-5-chloro-3-pyridinyl)-2-carboxypropyl]diselanyl]methyl]propanoic acid (PubChem CID 66563352) has the molecular formula C18H20Cl2N4O4Se2 and a molecular weight of 585.21 g/mol. Its IUPAC name is 3-(6-amino-5-chloro-3-pyridinyl)-2-[[[3-(6-amino-5-chloro-3-pyridinyl)-2-carboxypropyl]diselanyl]methyl]propanoic acid.

Molecular Properties

Compound Name3-(6-amino-5-chloro-3-pyridinyl)-2-[[[3-(6-amino-5-chloro-3-pyridinyl)-2-carboxypropyl]diselanyl]methyl]propanoic acid
PubChem CID66563352
Molecular FormulaC18H20Cl2N4O4Se2
Molecular Weight585.21 g/mol
Exact Mass585.92
IUPAC Name3-(6-amino-5-chloro-3-pyridinyl)-2-[[[3-(6-amino-5-chloro-3-pyridinyl)-2-carboxypropyl]diselanyl]methyl]propanoic acid
SMILESNc1ncc(CC(C[Se][Se]CC(Cc2cnc(N)c(Cl)c2)C(=O)O)C(=O)O)cc1Cl
InChIInChI=1S/C18H20Cl2N4O4Se2/c19-13-3-9(5-23-15(13)21)1-11(17(25)26)7-29-30-8-12(18(27)28)2-10-4-14(20)16(22)24-6-10/h3-6,11-12H,1-2,7-8H2,(H2,21,23)(H2,22,24)(H,25,26)(H,27,28)
InChIKeyLKLRNWHRLUKWFJ-UHFFFAOYSA-N
XLogP2.29
TPSA152.42 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.21
LogP ≤ 52.29
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-5-chloro-3-pyridinyl)-2-[[[3-(6-amino-5-chloro-3-pyridinyl)-2-carboxypropyl]diselanyl]methyl]propanoic acid?
The IUPAC name of 3-(6-amino-5-chloro-3-pyridinyl)-2-[[[3-(6-amino-5-chloro-3-pyridinyl)-2-carboxypropyl]diselanyl]methyl]propanoic acid (CID 66563352) is 3-(6-amino-5-chloro-3-pyridinyl)-2-[[[3-(6-amino-5-chloro-3-pyridinyl)-2-carboxypropyl]diselanyl]methyl]propanoic acid.
What is the SMILES notation for 3-(6-amino-5-chloro-3-pyridinyl)-2-[[[3-(6-amino-5-chloro-3-pyridinyl)-2-carboxypropyl]diselanyl]methyl]propanoic acid?
The canonical SMILES for 3-(6-amino-5-chloro-3-pyridinyl)-2-[[[3-(6-amino-5-chloro-3-pyridinyl)-2-carboxypropyl]diselanyl]methyl]propanoic acid is Nc1ncc(CC(C[Se][Se]CC(Cc2cnc(N)c(Cl)c2)C(=O)O)C(=O)O)cc1Cl.
What is the InChIKey of 3-(6-amino-5-chloro-3-pyridinyl)-2-[[[3-(6-amino-5-chloro-3-pyridinyl)-2-carboxypropyl]diselanyl]methyl]propanoic acid?
The InChIKey is LKLRNWHRLUKWFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2N4O4Se2/c19-13-3-9(5-23-15(13)21)1-11(17(25)26)7-29-30-8-12(18(27)28)2-10-4-14(20)16(22)24-6-10/h3-6,11-12H,1-2,7-8H2,(H2,21,23)(H2,22,24)(H,25,26)(H,27,28).
What are the key properties of 3-(6-amino-5-chloro-3-pyridinyl)-2-[[[3-(6-amino-5-chloro-3-pyridinyl)-2-carboxypropyl]diselanyl]methyl]propanoic acid?
3-(6-amino-5-chloro-3-pyridinyl)-2-[[[3-(6-amino-5-chloro-3-pyridinyl)-2-carboxypropyl]diselanyl]methyl]propanoic acid has a molecular weight of 585.21 g/mol, XLogP of 2.29, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-amino-5-chloro-3-pyridinyl)-2-[[[3-(6-amino-5-chloro-3-pyridinyl)-2-carboxypropyl]diselanyl]methyl]propanoic acid is sourced from PubChem (CID 66563352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).