N-[4-[(2-amino-4-fluorophenyl)carbamoyl]phenyl]-N'-[1-[4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]hexanediamide

C42H50FN7O6S — CID 172872385

About N-[4-[(2-amino-4-fluorophenyl)carbamoyl]phenyl]-N'-[1-[4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]hexanediamide

N-[4-[(2-amino-4-fluorophenyl)carbamoyl]phenyl]-N'-[1-[4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]hexanediamide (PubChem CID 172872385) has the molecular formula C42H50FN7O6S and a molecular weight of 799.97 g/mol. Its IUPAC name is N-[4-[(2-amino-4-fluorophenyl)carbamoyl]phenyl]-N'-[1-[4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]hexanediamide.

Molecular Properties

• Compound Name: N-[4-[(2-amino-4-fluorophenyl)carbamoyl]phenyl]-N'-[1-[4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]hexanediamide
• PubChem CID: 172872385
• Molecular Formula: C42H50FN7O6S
• Molecular Weight: 799.97 g/mol
• Exact Mass: 799.35
• IUPAC Name: N-[4-[(2-amino-4-fluorophenyl)carbamoyl]phenyl]-N'-[1-[4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]hexanediamide
• SMILES: Cc1ncsc1-c1ccc(C(C)NC(=O)C2CC(O)CN2C(=O)C(NC(=O)CCCCC(=O)Nc2ccc(C(=O)Nc3ccc(F)cc3N)cc2)C(C)(C)C)cc1
• InChI: InChI=1S/C42H50FN7O6S/c1-24(26-10-12-27(13-11-26)37-25(2)45-23-57-37)46-40(55)34-21-31(51)22-50(34)41(56)38(42(3,4)5)49-36(53)9-7-6-8-35(52)47-30-17-14-28(15-18-30)39(54)48-33-19-16-29(43)20-32(33)44/h10-20,23-24,31,34,38,51H,6-9,21-22,44H2,1-5H3,(H,46,55)(H,47,52)(H,48,54)(H,49,53)
• InChIKey: VUOAFSWKHSIEMV-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 195.85 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	799.97
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2-amino-4-fluorophenyl)carbamoyl]phenyl]-N'-[1-[4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]hexanediamide?

The IUPAC name of N-[4-[(2-amino-4-fluorophenyl)carbamoyl]phenyl]-N'-[1-[4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]hexanediamide (CID 172872385) is N-[4-[(2-amino-4-fluorophenyl)carbamoyl]phenyl]-N'-[1-[4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]hexanediamide.

What is the SMILES notation for N-[4-[(2-amino-4-fluorophenyl)carbamoyl]phenyl]-N'-[1-[4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]hexanediamide?

The canonical SMILES for N-[4-[(2-amino-4-fluorophenyl)carbamoyl]phenyl]-N'-[1-[4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]hexanediamide is Cc1ncsc1-c1ccc(C(C)NC(=O)C2CC(O)CN2C(=O)C(NC(=O)CCCCC(=O)Nc2ccc(C(=O)Nc3ccc(F)cc3N)cc2)C(C)(C)C)cc1.

What is the InChIKey of N-[4-[(2-amino-4-fluorophenyl)carbamoyl]phenyl]-N'-[1-[4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]hexanediamide?

The InChIKey is VUOAFSWKHSIEMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H50FN7O6S/c1-24(26-10-12-27(13-11-26)37-25(2)45-23-57-37)46-40(55)34-21-31(51)22-50(34)41(56)38(42(3,4)5)49-36(53)9-7-6-8-35(52)47-30-17-14-28(15-18-30)39(54)48-33-19-16-29(43)20-32(33)44/h10-20,23-24,31,34,38,51H,6-9,21-22,44H2,1-5H3,(H,46,55)(H,47,52)(H,48,54)(H,49,53).

What are the key properties of N-[4-[(2-amino-4-fluorophenyl)carbamoyl]phenyl]-N'-[1-[4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]hexanediamide?

N-[4-[(2-amino-4-fluorophenyl)carbamoyl]phenyl]-N'-[1-[4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]hexanediamide has a molecular weight of 799.97 g/mol, XLogP of 5.96, 14 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(2-amino-4-fluorophenyl)carbamoyl]phenyl]-N'-[1-[4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]hexanediamide is sourced from PubChem (CID 172872385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).