3-amino-N-(5,6-diamino-2-pyridinyl)propanamide;(2-aminophenyl) 2-amino-3-methylbutanoate

C19H29N7O3 — CID 164909199

IUPAC3-amino-N-(5,6-diamino-2-pyridinyl)propanamide;(2-aminophenyl) 2-amino-3-methylbutanoate
SMILESCC(C)C(N)C(=O)Oc1ccccc1N.NCCC(=O)Nc1ccc(N)c(N)n1
InChIInChI=1S/C11H16N2O2.C8H13N5O/c1-7(2)10(13)11(14)15-9-6-4-3-5-8(9)12;9-4-3-7(14)12-6-2-1-5(10)8(11)13-6/h3-7,10H,12-13H2,1-2H3;1-2H,3-4,9-10H2,(H3,11,12,13,14)
InChIKeyCNDSQSUYIADYHH-UHFFFAOYSA-N
MW403.49 g/mol
LogP0.69
Rot. Bonds6

About 3-amino-N-(5,6-diamino-2-pyridinyl)propanamide;(2-aminophenyl) 2-amino-3-methylbutanoate

3-amino-N-(5,6-diamino-2-pyridinyl)propanamide;(2-aminophenyl) 2-amino-3-methylbutanoate (PubChem CID 164909199) has the molecular formula C19H29N7O3 and a molecular weight of 403.49 g/mol. Its IUPAC name is 3-amino-N-(5,6-diamino-2-pyridinyl)propanamide;(2-aminophenyl) 2-amino-3-methylbutanoate.

Molecular Properties

Compound Name3-amino-N-(5,6-diamino-2-pyridinyl)propanamide;(2-aminophenyl) 2-amino-3-methylbutanoate
PubChem CID164909199
Molecular FormulaC19H29N7O3
Molecular Weight403.49 g/mol
Exact Mass403.23
IUPAC Name3-amino-N-(5,6-diamino-2-pyridinyl)propanamide;(2-aminophenyl) 2-amino-3-methylbutanoate
SMILESCC(C)C(N)C(=O)Oc1ccccc1N.NCCC(=O)Nc1ccc(N)c(N)n1
InChIInChI=1S/C11H16N2O2.C8H13N5O/c1-7(2)10(13)11(14)15-9-6-4-3-5-8(9)12;9-4-3-7(14)12-6-2-1-5(10)8(11)13-6/h3-7,10H,12-13H2,1-2H3;1-2H,3-4,9-10H2,(H3,11,12,13,14)
InChIKeyCNDSQSUYIADYHH-UHFFFAOYSA-N
XLogP0.69
TPSA198.39 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.49
LogP ≤ 50.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

3-amino-N-(5,6-diamino-2-pyridinyl)propanamide;(2-aminophenyl) cyclopropanecarboxylate;ethane
CID 164908912
3-amino-N-(5,6-diamino-2-pyridinyl)propanamide;1-(2-aminophenoxy)ethyl propan-2-yl carbonate;ethane
CID 164909252
2-amino-N-(5,6-diamino-2-pyridinyl)acetamide;(2-aminophenyl) 3-(dimethylamino)propanoate
CID 164909099
(2-aminophenyl) 2,3-dihydroxypropanoate;N-(5,6-diamino-2-pyridinyl)-2-(methylamino)acetamide
CID 164908700
[2-[[2-amino-6-[[2-(methylamino)acetyl]amino]-3-pyridinyl]diazenyl]phenyl] 2-amino-3-methylbutanoate
CID 174265100
2-methoxyaniline;methyl N-(5,6-diamino-2-pyridinyl)carbamate
CID 164909161
1-(2-aminophenoxy)ethyl propan-2-yl carbonate;2,6-diamino-N-(5,6-diamino-2-pyridinyl)hexanamide
CID 164909178
CID 164909055
CID 164909055
2-amino-N-(5,6-diamino-2-pyridinyl)acetamide;4-[(2-aminophenoxy)methyl]-1,3-dioxol-2-one
CID 164908857
2,6-diamino-N-(5,6-diamino-2-pyridinyl)hexanamide
CID 164908599
4-(2-aminophenoxy)-N-(5-chloro-2-pyridinyl)butanamide
CID 84551760
1-[[2-[[2-amino-6-(3-aminopropanoylamino)-3-pyridinyl]diazenyl]phenoxy]-hydroxyphosphoryl]oxyethyl methyl carbonate
CID 164909117

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(5,6-diamino-2-pyridinyl)propanamide;(2-aminophenyl) 2-amino-3-methylbutanoate?
The IUPAC name of 3-amino-N-(5,6-diamino-2-pyridinyl)propanamide;(2-aminophenyl) 2-amino-3-methylbutanoate (CID 164909199) is 3-amino-N-(5,6-diamino-2-pyridinyl)propanamide;(2-aminophenyl) 2-amino-3-methylbutanoate.
What is the SMILES notation for 3-amino-N-(5,6-diamino-2-pyridinyl)propanamide;(2-aminophenyl) 2-amino-3-methylbutanoate?
The canonical SMILES for 3-amino-N-(5,6-diamino-2-pyridinyl)propanamide;(2-aminophenyl) 2-amino-3-methylbutanoate is CC(C)C(N)C(=O)Oc1ccccc1N.NCCC(=O)Nc1ccc(N)c(N)n1.
What is the InChIKey of 3-amino-N-(5,6-diamino-2-pyridinyl)propanamide;(2-aminophenyl) 2-amino-3-methylbutanoate?
The InChIKey is CNDSQSUYIADYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2.C8H13N5O/c1-7(2)10(13)11(14)15-9-6-4-3-5-8(9)12;9-4-3-7(14)12-6-2-1-5(10)8(11)13-6/h3-7,10H,12-13H2,1-2H3;1-2H,3-4,9-10H2,(H3,11,12,13,14).
What are the key properties of 3-amino-N-(5,6-diamino-2-pyridinyl)propanamide;(2-aminophenyl) 2-amino-3-methylbutanoate?
3-amino-N-(5,6-diamino-2-pyridinyl)propanamide;(2-aminophenyl) 2-amino-3-methylbutanoate has a molecular weight of 403.49 g/mol, XLogP of 0.69, 6 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(5,6-diamino-2-pyridinyl)propanamide;(2-aminophenyl) 2-amino-3-methylbutanoate is sourced from PubChem (CID 164909199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).