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]-N-[4-[[2-[(2R)-1-methylpyrrolidin-2-yl]imidazo[1,2-a]pyrazin-6-yl]carbamoyl]phenyl]dodecanediamide

C52H68N10O6S — CID 178077198

About 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]-N-[4-[[2-[(2R)-1-methylpyrrolidin-2-yl]imidazo[1,2-a]pyrazin-6-yl]carbamoyl]phenyl]dodecanediamide

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]-N-[4-[[2-[(2R)-1-methylpyrrolidin-2-yl]imidazo[1,2-a]pyrazin-6-yl]carbamoyl]phenyl]dodecanediamide (PubChem CID 178077198) has the molecular formula C52H68N10O6S and a molecular weight of 961.25 g/mol. Its IUPAC name is 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]-N-[4-[[2-[(2R)-1-methylpyrrolidin-2-yl]imidazo[1,2-a]pyrazin-6-yl]carbamoyl]phenyl]dodecanediamide.

Molecular Properties

• Compound Name: 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]-N-[4-[[2-[(2R)-1-methylpyrrolidin-2-yl]imidazo[1,2-a]pyrazin-6-yl]carbamoyl]phenyl]dodecanediamide
• PubChem CID: 178077198
• Molecular Formula: C52H68N10O6S
• Molecular Weight: 961.25 g/mol
• Exact Mass: 960.50
• IUPAC Name: 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]-N-[4-[[2-[(2R)-1-methylpyrrolidin-2-yl]imidazo[1,2-a]pyrazin-6-yl]carbamoyl]phenyl]dodecanediamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCCCC(=O)Nc2ccc(C(=O)Nc3cn4cc([C@H]5CCCN5C)nc4cn3)cc2)C(C)(C)C)cc1
• InChI: InChI=1S/C52H68N10O6S/c1-34-47(69-33-55-34)36-20-18-35(19-21-36)28-54-50(67)42-27-39(63)30-62(42)51(68)48(52(2,3)4)59-46(65)17-13-11-9-7-6-8-10-12-16-45(64)56-38-24-22-37(23-25-38)49(66)58-43-32-61-31-40(57-44(61)29-53-43)41-15-14-26-60(41)5/h18-25,29,31-33,39,41-42,48,63H,6-17,26-28,30H2,1-5H3,(H,54,67)(H,56,64)(H,58,66)(H,59,65)/t39-,41-,42+,48-/m1/s1
• InChIKey: SHIJXZSUJHZGMW-FQYKXLBRSA-N
• XLogP: 7.83
• TPSA: 203.26 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	961.25
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	5
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'-[(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]-N-[4-[[2-[(2R)-1-methylpyrrolidin-2-yl]imidazo[1,2-a]pyrazin-6-yl]carbamoyl]phenyl]dodecanediamide?

The IUPAC name of 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]-N-[4-[[2-[(2R)-1-methylpyrrolidin-2-yl]imidazo[1,2-a]pyrazin-6-yl]carbamoyl]phenyl]dodecanediamide (CID 178077198) is 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]-N-[4-[[2-[(2R)-1-methylpyrrolidin-2-yl]imidazo[1,2-a]pyrazin-6-yl]carbamoyl]phenyl]dodecanediamide.

What is the SMILES notation for 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]-N-[4-[[2-[(2R)-1-methylpyrrolidin-2-yl]imidazo[1,2-a]pyrazin-6-yl]carbamoyl]phenyl]dodecanediamide?

The canonical SMILES for 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]-N-[4-[[2-[(2R)-1-methylpyrrolidin-2-yl]imidazo[1,2-a]pyrazin-6-yl]carbamoyl]phenyl]dodecanediamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCCCC(=O)Nc2ccc(C(=O)Nc3cn4cc([C@H]5CCCN5C)nc4cn3)cc2)C(C)(C)C)cc1.

What is the InChIKey of 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]-N-[4-[[2-[(2R)-1-methylpyrrolidin-2-yl]imidazo[1,2-a]pyrazin-6-yl]carbamoyl]phenyl]dodecanediamide?

The InChIKey is SHIJXZSUJHZGMW-FQYKXLBRSA-N. The full InChI is InChI=1S/C52H68N10O6S/c1-34-47(69-33-55-34)36-20-18-35(19-21-36)28-54-50(67)42-27-39(63)30-62(42)51(68)48(52(2,3)4)59-46(65)17-13-11-9-7-6-8-10-12-16-45(64)56-38-24-22-37(23-25-38)49(66)58-43-32-61-31-40(57-44(61)29-53-43)41-15-14-26-60(41)5/h18-25,29,31-33,39,41-42,48,63H,6-17,26-28,30H2,1-5H3,(H,54,67)(H,56,64)(H,58,66)(H,59,65)/t39-,41-,42+,48-/m1/s1.

What are the key properties of 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]-N-[4-[[2-[(2R)-1-methylpyrrolidin-2-yl]imidazo[1,2-a]pyrazin-6-yl]carbamoyl]phenyl]dodecanediamide?

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]-N-[4-[[2-[(2R)-1-methylpyrrolidin-2-yl]imidazo[1,2-a]pyrazin-6-yl]carbamoyl]phenyl]dodecanediamide has a molecular weight of 961.25 g/mol, XLogP of 7.83, 21 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 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]-N-[4-[[2-[(2R)-1-methylpyrrolidin-2-yl]imidazo[1,2-a]pyrazin-6-yl]carbamoyl]phenyl]dodecanediamide is sourced from PubChem (CID 178077198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).