N-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperidin-4-yl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(3-methylthiophen-2-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]octanediamide

C46H60N8O6S — CID 158468832

About N-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperidin-4-yl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(3-methylthiophen-2-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]octanediamide

N-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperidin-4-yl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(3-methylthiophen-2-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]octanediamide (PubChem CID 158468832) has the molecular formula C46H60N8O6S and a molecular weight of 853.10 g/mol. Its IUPAC name is N-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperidin-4-yl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(3-methylthiophen-2-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]octanediamide.

Molecular Properties

• Compound Name: N-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperidin-4-yl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(3-methylthiophen-2-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]octanediamide
• PubChem CID: 158468832
• Molecular Formula: C46H60N8O6S
• Molecular Weight: 853.10 g/mol
• Exact Mass: 852.44
• IUPAC Name: N-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperidin-4-yl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(3-methylthiophen-2-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]octanediamide
• SMILES: Cc1ccsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCC(=O)NC2CCN(c3cc(-c4ccccc4O)nnc3N)CC2)C(C)(C)C)cc1
• InChI: InChI=1S/C46H60N8O6S/c1-29-21-24-61-41(29)31-17-15-30(16-18-31)27-48-44(59)37-25-33(55)28-54(37)45(60)42(46(2,3)4)50-40(58)14-8-6-5-7-13-39(57)49-32-19-22-53(23-20-32)36-26-35(51-52-43(36)47)34-11-9-10-12-38(34)56/h9-12,15-18,21,24,26,32-33,37,42,55-56H,5-8,13-14,19-20,22-23,25,27-28H2,1-4H3,(H2,47,52)(H,48,59)(H,49,57)(H,50,58)/t33-,37+,42-/m1/s1
• InChIKey: HGCBPCVLQKCUKE-QBPCYRJWSA-N
• XLogP: 5.70
• TPSA: 203.11 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	853.10
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperidin-4-yl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(3-methylthiophen-2-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]octanediamide?

The IUPAC name of N-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperidin-4-yl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(3-methylthiophen-2-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]octanediamide (CID 158468832) is N-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperidin-4-yl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(3-methylthiophen-2-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]octanediamide.

What is the SMILES notation for N-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperidin-4-yl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(3-methylthiophen-2-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]octanediamide?

The canonical SMILES for N-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperidin-4-yl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(3-methylthiophen-2-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]octanediamide is Cc1ccsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCC(=O)NC2CCN(c3cc(-c4ccccc4O)nnc3N)CC2)C(C)(C)C)cc1.

What is the InChIKey of N-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperidin-4-yl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(3-methylthiophen-2-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]octanediamide?

The InChIKey is HGCBPCVLQKCUKE-QBPCYRJWSA-N. The full InChI is InChI=1S/C46H60N8O6S/c1-29-21-24-61-41(29)31-17-15-30(16-18-31)27-48-44(59)37-25-33(55)28-54(37)45(60)42(46(2,3)4)50-40(58)14-8-6-5-7-13-39(57)49-32-19-22-53(23-20-32)36-26-35(51-52-43(36)47)34-11-9-10-12-38(34)56/h9-12,15-18,21,24,26,32-33,37,42,55-56H,5-8,13-14,19-20,22-23,25,27-28H2,1-4H3,(H2,47,52)(H,48,59)(H,49,57)(H,50,58)/t33-,37+,42-/m1/s1.

What are the key properties of N-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperidin-4-yl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(3-methylthiophen-2-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]octanediamide?

N-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperidin-4-yl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(3-methylthiophen-2-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]octanediamide has a molecular weight of 853.10 g/mol, XLogP of 5.70, 16 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperidin-4-yl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(3-methylthiophen-2-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]octanediamide is sourced from PubChem (CID 158468832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).