1-[(2S)-2-[[(2S)-2-[4-[3-[[3-[(7-cyclobutyl-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]-2,2-dimethylpropyl]amino]propyl]triazol-1-yl]-3-methylbutanoyl]amino]propyl]triazole-4-carboxylic acid

C36H49N13O3 — CID 71063956

IUPAC1-[(2S)-2-[[(2S)-2-[4-[3-[[3-[(7-cyclobutyl-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]-2,2-dimethylpropyl]amino]propyl]triazol-1-yl]-3-methylbutanoyl]amino]propyl]triazole-4-carboxylic acid
SMILESCC(C)[C@@H](C(=O)N[C@@H](C)Cn1cc(C(=O)O)nn1)n1cc(CCCNCC(C)(C)CNc2nn3c(-c4ccccc4)nnc3cc2C2CCC2)nn1
InChIInChI=1S/C36H49N13O3/c1-23(2)31(34(50)39-24(3)18-47-20-29(35(51)52)41-45-47)48-19-27(40-46-48)15-10-16-37-21-36(4,5)22-38-32-28(25-13-9-14-25)17-30-42-43-33(49(30)44-32)26-11-7-6-8-12-26/h6-8,11-12,17,19-20,23-25,31,37H,9-10,13-16,18,21-22H2,1-5H3,(H,38,44)(H,39,50)(H,51,52)/t24-,31-/m0/s1
InChIKeyJOIWLBCSDDAPLY-DLLPINGYSA-N
MW711.88 g/mol
LogP4.00
Rot. Bonds18

About 1-[(2S)-2-[[(2S)-2-[4-[3-[[3-[(7-cyclobutyl-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]-2,2-dimethylpropyl]amino]propyl]triazol-1-yl]-3-methylbutanoyl]amino]propyl]triazole-4-carboxylic acid

1-[(2S)-2-[[(2S)-2-[4-[3-[[3-[(7-cyclobutyl-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]-2,2-dimethylpropyl]amino]propyl]triazol-1-yl]-3-methylbutanoyl]amino]propyl]triazole-4-carboxylic acid (PubChem CID 71063956) has the molecular formula C36H49N13O3 and a molecular weight of 711.88 g/mol. Its IUPAC name is 1-[(2S)-2-[[(2S)-2-[4-[3-[[3-[(7-cyclobutyl-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]-2,2-dimethylpropyl]amino]propyl]triazol-1-yl]-3-methylbutanoyl]amino]propyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2S)-2-[[(2S)-2-[4-[3-[[3-[(7-cyclobutyl-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]-2,2-dimethylpropyl]amino]propyl]triazol-1-yl]-3-methylbutanoyl]amino]propyl]triazole-4-carboxylic acid
PubChem CID71063956
Molecular FormulaC36H49N13O3
Molecular Weight711.88 g/mol
Exact Mass711.41
IUPAC Name1-[(2S)-2-[[(2S)-2-[4-[3-[[3-[(7-cyclobutyl-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]-2,2-dimethylpropyl]amino]propyl]triazol-1-yl]-3-methylbutanoyl]amino]propyl]triazole-4-carboxylic acid
SMILESCC(C)[C@@H](C(=O)N[C@@H](C)Cn1cc(C(=O)O)nn1)n1cc(CCCNCC(C)(C)CNc2nn3c(-c4ccccc4)nnc3cc2C2CCC2)nn1
InChIInChI=1S/C36H49N13O3/c1-23(2)31(34(50)39-24(3)18-47-20-29(35(51)52)41-45-47)48-19-27(40-46-48)15-10-16-37-21-36(4,5)22-38-32-28(25-13-9-14-25)17-30-42-43-33(49(30)44-32)26-11-7-6-8-12-26/h6-8,11-12,17,19-20,23-25,31,37H,9-10,13-16,18,21-22H2,1-5H3,(H,38,44)(H,39,50)(H,51,52)/t24-,31-/m0/s1
InChIKeyJOIWLBCSDDAPLY-DLLPINGYSA-N
XLogP4.00
TPSA194.96 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.88
LogP ≤ 54.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 1-[(2S)-2-[[(2S)-2-[4-[3-[[3-[(7-cyclobutyl-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]-2,2-dimethylpropyl]amino]propyl]triazol-1-yl]-3-methylbutanoyl]amino]propyl]triazole-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[[(2S)-2-[4-[3-[[3-[(7-cyclobutyl-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]-2,2-dimethylpropyl]amino]propyl]triazol-1-yl]-3-methylbutanoyl]amino]propyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[(2S)-2-[[(2S)-2-[4-[3-[[3-[(7-cyclobutyl-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]-2,2-dimethylpropyl]amino]propyl]triazol-1-yl]-3-methylbutanoyl]amino]propyl]triazole-4-carboxylic acid (CID 71063956) is 1-[(2S)-2-[[(2S)-2-[4-[3-[[3-[(7-cyclobutyl-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]-2,2-dimethylpropyl]amino]propyl]triazol-1-yl]-3-methylbutanoyl]amino]propyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[(2S)-2-[[(2S)-2-[4-[3-[[3-[(7-cyclobutyl-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]-2,2-dimethylpropyl]amino]propyl]triazol-1-yl]-3-methylbutanoyl]amino]propyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[(2S)-2-[[(2S)-2-[4-[3-[[3-[(7-cyclobutyl-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]-2,2-dimethylpropyl]amino]propyl]triazol-1-yl]-3-methylbutanoyl]amino]propyl]triazole-4-carboxylic acid is CC(C)[C@@H](C(=O)N[C@@H](C)Cn1cc(C(=O)O)nn1)n1cc(CCCNCC(C)(C)CNc2nn3c(-c4ccccc4)nnc3cc2C2CCC2)nn1.
What is the InChIKey of 1-[(2S)-2-[[(2S)-2-[4-[3-[[3-[(7-cyclobutyl-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]-2,2-dimethylpropyl]amino]propyl]triazol-1-yl]-3-methylbutanoyl]amino]propyl]triazole-4-carboxylic acid?
The InChIKey is JOIWLBCSDDAPLY-DLLPINGYSA-N. The full InChI is InChI=1S/C36H49N13O3/c1-23(2)31(34(50)39-24(3)18-47-20-29(35(51)52)41-45-47)48-19-27(40-46-48)15-10-16-37-21-36(4,5)22-38-32-28(25-13-9-14-25)17-30-42-43-33(49(30)44-32)26-11-7-6-8-12-26/h6-8,11-12,17,19-20,23-25,31,37H,9-10,13-16,18,21-22H2,1-5H3,(H,38,44)(H,39,50)(H,51,52)/t24-,31-/m0/s1.
What are the key properties of 1-[(2S)-2-[[(2S)-2-[4-[3-[[3-[(7-cyclobutyl-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]-2,2-dimethylpropyl]amino]propyl]triazol-1-yl]-3-methylbutanoyl]amino]propyl]triazole-4-carboxylic acid?
1-[(2S)-2-[[(2S)-2-[4-[3-[[3-[(7-cyclobutyl-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]-2,2-dimethylpropyl]amino]propyl]triazol-1-yl]-3-methylbutanoyl]amino]propyl]triazole-4-carboxylic acid has a molecular weight of 711.88 g/mol, XLogP of 4.00, 18 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[[(2S)-2-[4-[3-[[3-[(7-cyclobutyl-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]-2,2-dimethylpropyl]amino]propyl]triazol-1-yl]-3-methylbutanoyl]amino]propyl]triazole-4-carboxylic acid is sourced from PubChem (CID 71063956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).