methyl 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]propanoyl]amino]-3-methylpentyl]triazole-4-carboxylate

C38H53N13O3 — CID 25064439

IUPACmethyl 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]propanoyl]amino]-3-methylpentyl]triazole-4-carboxylate
SMILESCCC(C)[C@@H](Cn1cc(C(=O)OC)nn1)NC(=O)[C@H](C)n1cc(CCCNCC(C)(C)CNc2nn3c(-c4ccccc4)nnc3cc2C2CCC2)nn1
InChIInChI=1S/C38H53N13O3/c1-7-25(2)31(21-49-22-32(43-47-49)37(53)54-6)41-36(52)26(3)50-20-29(42-48-50)17-12-18-39-23-38(4,5)24-40-34-30(27-15-11-16-27)19-33-44-45-35(51(33)46-34)28-13-9-8-10-14-28/h8-10,13-14,19-20,22,25-27,31,39H,7,11-12,15-18,21,23-24H2,1-6H3,(H,40,46)(H,41,52)/t25?,26-,31+/m0/s1
InChIKeyZRSNNZNEFZIIPP-GUZQUQQNSA-N
MW739.93 g/mol
LogP4.48
Rot. Bonds19

About methyl 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]propanoyl]amino]-3-methylpentyl]triazole-4-carboxylate

methyl 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]propanoyl]amino]-3-methylpentyl]triazole-4-carboxylate (PubChem CID 25064439) has the molecular formula C38H53N13O3 and a molecular weight of 739.93 g/mol. Its IUPAC name is methyl 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]propanoyl]amino]-3-methylpentyl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 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]propanoyl]amino]-3-methylpentyl]triazole-4-carboxylate
PubChem CID25064439
Molecular FormulaC38H53N13O3
Molecular Weight739.93 g/mol
Exact Mass739.44
IUPAC Namemethyl 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]propanoyl]amino]-3-methylpentyl]triazole-4-carboxylate
SMILESCCC(C)[C@@H](Cn1cc(C(=O)OC)nn1)NC(=O)[C@H](C)n1cc(CCCNCC(C)(C)CNc2nn3c(-c4ccccc4)nnc3cc2C2CCC2)nn1
InChIInChI=1S/C38H53N13O3/c1-7-25(2)31(21-49-22-32(43-47-49)37(53)54-6)41-36(52)26(3)50-20-29(42-48-50)17-12-18-39-23-38(4,5)24-40-34-30(27-15-11-16-27)19-33-44-45-35(51(33)46-34)28-13-9-8-10-14-28/h8-10,13-14,19-20,22,25-27,31,39H,7,11-12,15-18,21,23-24H2,1-6H3,(H,40,46)(H,41,52)/t25?,26-,31+/m0/s1
InChIKeyZRSNNZNEFZIIPP-GUZQUQQNSA-N
XLogP4.48
TPSA183.96 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds19
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.93
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze methyl 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]propanoyl]amino]-3-methylpentyl]triazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 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]propanoyl]amino]-3-methylpentyl]triazole-4-carboxylate?
The IUPAC name of methyl 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]propanoyl]amino]-3-methylpentyl]triazole-4-carboxylate (CID 25064439) is methyl 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]propanoyl]amino]-3-methylpentyl]triazole-4-carboxylate.
What is the SMILES notation for methyl 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]propanoyl]amino]-3-methylpentyl]triazole-4-carboxylate?
The canonical SMILES for methyl 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]propanoyl]amino]-3-methylpentyl]triazole-4-carboxylate is CCC(C)[C@@H](Cn1cc(C(=O)OC)nn1)NC(=O)[C@H](C)n1cc(CCCNCC(C)(C)CNc2nn3c(-c4ccccc4)nnc3cc2C2CCC2)nn1.
What is the InChIKey of methyl 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]propanoyl]amino]-3-methylpentyl]triazole-4-carboxylate?
The InChIKey is ZRSNNZNEFZIIPP-GUZQUQQNSA-N. The full InChI is InChI=1S/C38H53N13O3/c1-7-25(2)31(21-49-22-32(43-47-49)37(53)54-6)41-36(52)26(3)50-20-29(42-48-50)17-12-18-39-23-38(4,5)24-40-34-30(27-15-11-16-27)19-33-44-45-35(51(33)46-34)28-13-9-8-10-14-28/h8-10,13-14,19-20,22,25-27,31,39H,7,11-12,15-18,21,23-24H2,1-6H3,(H,40,46)(H,41,52)/t25?,26-,31+/m0/s1.
What are the key properties of methyl 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]propanoyl]amino]-3-methylpentyl]triazole-4-carboxylate?
methyl 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]propanoyl]amino]-3-methylpentyl]triazole-4-carboxylate has a molecular weight of 739.93 g/mol, XLogP of 4.48, 19 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 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]propanoyl]amino]-3-methylpentyl]triazole-4-carboxylate is sourced from PubChem (CID 25064439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).