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-phenylpropanoyl]amino]propyl]triazole-4-carboxylic acid

C40H49N13O3 — CID 71063957

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-phenylpropanoyl]amino]propyl]triazole-4-carboxylic acid
SMILESC[C@@H](Cn1cc(C(=O)O)nn1)NC(=O)[C@H](Cc1ccccc1)n1cc(CCCNCC(C)(C)CNc2nn3c(-c4ccccc4)nnc3cc2C2CCC2)nn1
InChIInChI=1S/C40H49N13O3/c1-27(22-51-24-33(39(55)56)45-49-51)43-38(54)34(20-28-12-6-4-7-13-28)52-23-31(44-50-52)18-11-19-41-25-40(2,3)26-42-36-32(29-16-10-17-29)21-35-46-47-37(53(35)48-36)30-14-8-5-9-15-30/h4-9,12-15,21,23-24,27,29,34,41H,10-11,16-20,22,25-26H2,1-3H3,(H,42,48)(H,43,54)(H,55,56)/t27-,34-/m0/s1
InChIKeyFCIHJBDKEXNHSJ-FOPBOCKXSA-N
MW759.92 g/mol
LogP4.59
Rot. Bonds19

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-phenylpropanoyl]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-phenylpropanoyl]amino]propyl]triazole-4-carboxylic acid (PubChem CID 71063957) has the molecular formula C40H49N13O3 and a molecular weight of 759.92 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-phenylpropanoyl]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-phenylpropanoyl]amino]propyl]triazole-4-carboxylic acid
PubChem CID71063957
Molecular FormulaC40H49N13O3
Molecular Weight759.92 g/mol
Exact Mass759.41
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-phenylpropanoyl]amino]propyl]triazole-4-carboxylic acid
SMILESC[C@@H](Cn1cc(C(=O)O)nn1)NC(=O)[C@H](Cc1ccccc1)n1cc(CCCNCC(C)(C)CNc2nn3c(-c4ccccc4)nnc3cc2C2CCC2)nn1
InChIInChI=1S/C40H49N13O3/c1-27(22-51-24-33(39(55)56)45-49-51)43-38(54)34(20-28-12-6-4-7-13-28)52-23-31(44-50-52)18-11-19-41-25-40(2,3)26-42-36-32(29-16-10-17-29)21-35-46-47-37(53(35)48-36)30-14-8-5-9-15-30/h4-9,12-15,21,23-24,27,29,34,41H,10-11,16-20,22,25-26H2,1-3H3,(H,42,48)(H,43,54)(H,55,56)/t27-,34-/m0/s1
InChIKeyFCIHJBDKEXNHSJ-FOPBOCKXSA-N
XLogP4.59
TPSA194.96 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.92
LogP ≤ 54.59
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-phenylpropanoyl]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-phenylpropanoyl]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-phenylpropanoyl]amino]propyl]triazole-4-carboxylic acid (CID 71063957) 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-phenylpropanoyl]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-phenylpropanoyl]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-phenylpropanoyl]amino]propyl]triazole-4-carboxylic acid is C[C@@H](Cn1cc(C(=O)O)nn1)NC(=O)[C@H](Cc1ccccc1)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-phenylpropanoyl]amino]propyl]triazole-4-carboxylic acid?
The InChIKey is FCIHJBDKEXNHSJ-FOPBOCKXSA-N. The full InChI is InChI=1S/C40H49N13O3/c1-27(22-51-24-33(39(55)56)45-49-51)43-38(54)34(20-28-12-6-4-7-13-28)52-23-31(44-50-52)18-11-19-41-25-40(2,3)26-42-36-32(29-16-10-17-29)21-35-46-47-37(53(35)48-36)30-14-8-5-9-15-30/h4-9,12-15,21,23-24,27,29,34,41H,10-11,16-20,22,25-26H2,1-3H3,(H,42,48)(H,43,54)(H,55,56)/t27-,34-/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-phenylpropanoyl]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-phenylpropanoyl]amino]propyl]triazole-4-carboxylic acid has a molecular weight of 759.92 g/mol, XLogP of 4.59, 19 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-phenylpropanoyl]amino]propyl]triazole-4-carboxylic acid is sourced from PubChem (CID 71063957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).