N-[[(3S)-3-[[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxymethyl]-1-bicyclo[2.1.1]hexanyl]methyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]tetradecanediamide

C54H74N8O7S — CID 167080021

About N-[[(3S)-3-[[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxymethyl]-1-bicyclo[2.1.1]hexanyl]methyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]tetradecanediamide

N-[[(3S)-3-[[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxymethyl]-1-bicyclo[2.1.1]hexanyl]methyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]tetradecanediamide (PubChem CID 167080021) has the molecular formula C54H74N8O7S and a molecular weight of 979.30 g/mol. Its IUPAC name is N-[[(3S)-3-[[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxymethyl]-1-bicyclo[2.1.1]hexanyl]methyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]tetradecanediamide.

Molecular Properties

• Compound Name: N-[[(3S)-3-[[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxymethyl]-1-bicyclo[2.1.1]hexanyl]methyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]tetradecanediamide
• PubChem CID: 167080021
• Molecular Formula: C54H74N8O7S
• Molecular Weight: 979.30 g/mol
• Exact Mass: 978.54
• IUPAC Name: N-[[(3S)-3-[[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxymethyl]-1-bicyclo[2.1.1]hexanyl]methyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]tetradecanediamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCCCCCC(=O)NCC23CC(C2)[C@@H](COc2cc(-c4ccccc4O)nnc2N)C3)C(C)(C)C)cc1
• InChI: InChI=1S/C54H74N8O7S/c1-35-48(70-34-58-35)37-23-21-36(22-24-37)30-56-51(67)43-25-40(63)31-62(43)52(68)49(53(2,3)4)59-47(66)20-14-12-10-8-6-5-7-9-11-13-19-46(65)57-33-54-27-38(28-54)39(29-54)32-69-45-26-42(60-61-50(45)55)41-17-15-16-18-44(41)64/h15-18,21-24,26,34,38-40,43,49,63-64H,5-14,19-20,25,27-33H2,1-4H3,(H2,55,61)(H,56,67)(H,57,65)(H,59,66)/t38?,39-,40-,43+,49-,54?/m1/s1
• InChIKey: BGQJKVWKDYQZRU-UIEGRCFLSA-N
• XLogP: 8.26
• TPSA: 221.99 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 25
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	979.30
LogP ≤ 5	8.26
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-[[(3S)-3-[[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxymethyl]-1-bicyclo[2.1.1]hexanyl]methyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]tetradecanediamide?

The IUPAC name of N-[[(3S)-3-[[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxymethyl]-1-bicyclo[2.1.1]hexanyl]methyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]tetradecanediamide (CID 167080021) is N-[[(3S)-3-[[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxymethyl]-1-bicyclo[2.1.1]hexanyl]methyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]tetradecanediamide.

What is the SMILES notation for N-[[(3S)-3-[[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxymethyl]-1-bicyclo[2.1.1]hexanyl]methyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]tetradecanediamide?

The canonical SMILES for N-[[(3S)-3-[[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxymethyl]-1-bicyclo[2.1.1]hexanyl]methyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]tetradecanediamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCCCCCC(=O)NCC23CC(C2)[C@@H](COc2cc(-c4ccccc4O)nnc2N)C3)C(C)(C)C)cc1.

What is the InChIKey of N-[[(3S)-3-[[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxymethyl]-1-bicyclo[2.1.1]hexanyl]methyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]tetradecanediamide?

The InChIKey is BGQJKVWKDYQZRU-UIEGRCFLSA-N. The full InChI is InChI=1S/C54H74N8O7S/c1-35-48(70-34-58-35)37-23-21-36(22-24-37)30-56-51(67)43-25-40(63)31-62(43)52(68)49(53(2,3)4)59-47(66)20-14-12-10-8-6-5-7-9-11-13-19-46(65)57-33-54-27-38(28-54)39(29-54)32-69-45-26-42(60-61-50(45)55)41-17-15-16-18-44(41)64/h15-18,21-24,26,34,38-40,43,49,63-64H,5-14,19-20,25,27-33H2,1-4H3,(H2,55,61)(H,56,67)(H,57,65)(H,59,66)/t38?,39-,40-,43+,49-,54?/m1/s1.

What are the key properties of N-[[(3S)-3-[[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxymethyl]-1-bicyclo[2.1.1]hexanyl]methyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]tetradecanediamide?

N-[[(3S)-3-[[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxymethyl]-1-bicyclo[2.1.1]hexanyl]methyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]tetradecanediamide has a molecular weight of 979.30 g/mol, XLogP of 8.26, 25 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3S)-3-[[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxymethyl]-1-bicyclo[2.1.1]hexanyl]methyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]tetradecanediamide is sourced from PubChem (CID 167080021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).