N-[[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]phenyl]methyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]pentadecanediamide

C55H72N8O7S — CID 168740505

About N-[[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]phenyl]methyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]pentadecanediamide

N-[[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]phenyl]methyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]pentadecanediamide (PubChem CID 168740505) has the molecular formula C55H72N8O7S and a molecular weight of 989.30 g/mol. Its IUPAC name is N-[[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]phenyl]methyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]pentadecanediamide.

Molecular Properties

• Compound Name: N-[[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]phenyl]methyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]pentadecanediamide
• PubChem CID: 168740505
• Molecular Formula: C55H72N8O7S
• Molecular Weight: 989.30 g/mol
• Exact Mass: 988.52
• IUPAC Name: N-[[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]phenyl]methyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]pentadecanediamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCCCCCCC(=O)NCc2ccc(CCOc3cc(-c4ccccc4O)nnc3N)cc2)C(C)C)cc1
• InChI: InChI=1S/C55H72N8O7S/c1-37(2)51(55(69)63-35-43(64)31-46(63)54(68)58-34-41-25-27-42(28-26-41)52-38(3)59-36-71-52)60-50(67)20-14-12-10-8-6-4-5-7-9-11-13-19-49(66)57-33-40-23-21-39(22-24-40)29-30-70-48-32-45(61-62-53(48)56)44-17-15-16-18-47(44)65/h15-18,21-28,32,36-37,43,46,51,64-65H,4-14,19-20,29-31,33-35H2,1-3H3,(H2,56,62)(H,57,66)(H,58,68)(H,60,67)/t43-,46+,51+/m1/s1
• InChIKey: ZXSCKFLOWJQCLY-YAOYODGASA-N
• XLogP: 8.59
• TPSA: 221.99 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 28
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	989.30
LogP ≤ 5	8.59
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]phenyl]methyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]pentadecanediamide?

The IUPAC name of N-[[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]phenyl]methyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]pentadecanediamide (CID 168740505) is N-[[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]phenyl]methyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]pentadecanediamide.

What is the SMILES notation for N-[[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]phenyl]methyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]pentadecanediamide?

The canonical SMILES for N-[[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]phenyl]methyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]pentadecanediamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCCCCCCC(=O)NCc2ccc(CCOc3cc(-c4ccccc4O)nnc3N)cc2)C(C)C)cc1.

What is the InChIKey of N-[[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]phenyl]methyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]pentadecanediamide?

The InChIKey is ZXSCKFLOWJQCLY-YAOYODGASA-N. The full InChI is InChI=1S/C55H72N8O7S/c1-37(2)51(55(69)63-35-43(64)31-46(63)54(68)58-34-41-25-27-42(28-26-41)52-38(3)59-36-71-52)60-50(67)20-14-12-10-8-6-4-5-7-9-11-13-19-49(66)57-33-40-23-21-39(22-24-40)29-30-70-48-32-45(61-62-53(48)56)44-17-15-16-18-47(44)65/h15-18,21-28,32,36-37,43,46,51,64-65H,4-14,19-20,29-31,33-35H2,1-3H3,(H2,56,62)(H,57,66)(H,58,68)(H,60,67)/t43-,46+,51+/m1/s1.

What are the key properties of N-[[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]phenyl]methyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]pentadecanediamide?

N-[[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]phenyl]methyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]pentadecanediamide has a molecular weight of 989.30 g/mol, XLogP of 8.59, 28 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]phenyl]methyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]pentadecanediamide is sourced from PubChem (CID 168740505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).