3-amino-N-(5,6-diamino-2-pyridinyl)propanamide;1-(2-aminophenoxy)ethyl propan-2-yl carbonate;ethane

C22H36N6O5 — CID 164909252

IUPAC3-amino-N-(5,6-diamino-2-pyridinyl)propanamide;1-(2-aminophenoxy)ethyl propan-2-yl carbonate;ethane
SMILESCC.CC(C)OC(=O)OC(C)Oc1ccccc1N.NCCC(=O)Nc1ccc(N)c(N)n1
InChIInChI=1S/C12H17NO4.C8H13N5O.C2H6/c1-8(2)15-12(14)17-9(3)16-11-7-5-4-6-10(11)13;9-4-3-7(14)12-6-2-1-5(10)8(11)13-6;1-2/h4-9H,13H2,1-3H3;1-2H,3-4,9-10H2,(H3,11,12,13,14);1-2H3
InChIKeySZWTUVMYQMXFCG-UHFFFAOYSA-N
MW464.57 g/mol
LogP3.11
Rot. Bonds7

About 3-amino-N-(5,6-diamino-2-pyridinyl)propanamide;1-(2-aminophenoxy)ethyl propan-2-yl carbonate;ethane

3-amino-N-(5,6-diamino-2-pyridinyl)propanamide;1-(2-aminophenoxy)ethyl propan-2-yl carbonate;ethane (PubChem CID 164909252) has the molecular formula C22H36N6O5 and a molecular weight of 464.57 g/mol. Its IUPAC name is 3-amino-N-(5,6-diamino-2-pyridinyl)propanamide;1-(2-aminophenoxy)ethyl propan-2-yl carbonate;ethane.

Molecular Properties

Compound Name3-amino-N-(5,6-diamino-2-pyridinyl)propanamide;1-(2-aminophenoxy)ethyl propan-2-yl carbonate;ethane
PubChem CID164909252
Molecular FormulaC22H36N6O5
Molecular Weight464.57 g/mol
Exact Mass464.27
IUPAC Name3-amino-N-(5,6-diamino-2-pyridinyl)propanamide;1-(2-aminophenoxy)ethyl propan-2-yl carbonate;ethane
SMILESCC.CC(C)OC(=O)OC(C)Oc1ccccc1N.NCCC(=O)Nc1ccc(N)c(N)n1
InChIInChI=1S/C12H17NO4.C8H13N5O.C2H6/c1-8(2)15-12(14)17-9(3)16-11-7-5-4-6-10(11)13;9-4-3-7(14)12-6-2-1-5(10)8(11)13-6;1-2/h4-9H,13H2,1-3H3;1-2H,3-4,9-10H2,(H3,11,12,13,14);1-2H3
InChIKeySZWTUVMYQMXFCG-UHFFFAOYSA-N
XLogP3.11
TPSA190.83 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 53.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(5,6-diamino-2-pyridinyl)propanamide;1-(2-aminophenoxy)ethyl propan-2-yl carbonate;ethane?
The IUPAC name of 3-amino-N-(5,6-diamino-2-pyridinyl)propanamide;1-(2-aminophenoxy)ethyl propan-2-yl carbonate;ethane (CID 164909252) is 3-amino-N-(5,6-diamino-2-pyridinyl)propanamide;1-(2-aminophenoxy)ethyl propan-2-yl carbonate;ethane.
What is the SMILES notation for 3-amino-N-(5,6-diamino-2-pyridinyl)propanamide;1-(2-aminophenoxy)ethyl propan-2-yl carbonate;ethane?
The canonical SMILES for 3-amino-N-(5,6-diamino-2-pyridinyl)propanamide;1-(2-aminophenoxy)ethyl propan-2-yl carbonate;ethane is CC.CC(C)OC(=O)OC(C)Oc1ccccc1N.NCCC(=O)Nc1ccc(N)c(N)n1.
What is the InChIKey of 3-amino-N-(5,6-diamino-2-pyridinyl)propanamide;1-(2-aminophenoxy)ethyl propan-2-yl carbonate;ethane?
The InChIKey is SZWTUVMYQMXFCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4.C8H13N5O.C2H6/c1-8(2)15-12(14)17-9(3)16-11-7-5-4-6-10(11)13;9-4-3-7(14)12-6-2-1-5(10)8(11)13-6;1-2/h4-9H,13H2,1-3H3;1-2H,3-4,9-10H2,(H3,11,12,13,14);1-2H3.
What are the key properties of 3-amino-N-(5,6-diamino-2-pyridinyl)propanamide;1-(2-aminophenoxy)ethyl propan-2-yl carbonate;ethane?
3-amino-N-(5,6-diamino-2-pyridinyl)propanamide;1-(2-aminophenoxy)ethyl propan-2-yl carbonate;ethane has a molecular weight of 464.57 g/mol, XLogP of 3.11, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(5,6-diamino-2-pyridinyl)propanamide;1-(2-aminophenoxy)ethyl propan-2-yl carbonate;ethane is sourced from PubChem (CID 164909252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).