N-[3-[[4-[2-[[2-[2,4-bis(2-methylbutan-2-yl)phenyl]-2-hydroxybutanoyl]amino]phenyl]sulfanyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]-4-chlorophenyl]tetradecanamide

C55H71Cl4N5O4S — CID 91615495

About N-[3-[[4-[2-[[2-[2,4-bis(2-methylbutan-2-yl)phenyl]-2-hydroxybutanoyl]amino]phenyl]sulfanyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]-4-chlorophenyl]tetradecanamide

N-[3-[[4-[2-[[2-[2,4-bis(2-methylbutan-2-yl)phenyl]-2-hydroxybutanoyl]amino]phenyl]sulfanyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]-4-chlorophenyl]tetradecanamide (PubChem CID 91615495) has the molecular formula C55H71Cl4N5O4S and a molecular weight of 1040.08 g/mol. Its IUPAC name is N-[3-[[4-[2-[[2-[2,4-bis(2-methylbutan-2-yl)phenyl]-2-hydroxybutanoyl]amino]phenyl]sulfanyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]-4-chlorophenyl]tetradecanamide.

Molecular Properties

• Compound Name: N-[3-[[4-[2-[[2-[2,4-bis(2-methylbutan-2-yl)phenyl]-2-hydroxybutanoyl]amino]phenyl]sulfanyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]-4-chlorophenyl]tetradecanamide
• PubChem CID: 91615495
• Molecular Formula: C55H71Cl4N5O4S
• Molecular Weight: 1040.08 g/mol
• Exact Mass: 1037.40
• IUPAC Name: N-[3-[[4-[2-[[2-[2,4-bis(2-methylbutan-2-yl)phenyl]-2-hydroxybutanoyl]amino]phenyl]sulfanyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]-4-chlorophenyl]tetradecanamide
• SMILES: CCCCCCCCCCCCCC(=O)Nc1ccc(Cl)c(Nc2[nH]n(-c3c(Cl)cc(Cl)cc3Cl)c(=O)c2Sc2ccccc2NC(=O)C(O)(CC)c2ccc(C(C)(C)CC)cc2C(C)(C)CC)c1
• InChI: InChI=1S/C55H71Cl4N5O4S/c1-9-13-14-15-16-17-18-19-20-21-22-27-47(65)60-38-29-31-41(57)45(35-38)61-50-49(51(66)64(63-50)48-42(58)33-37(56)34-43(48)59)69-46-26-24-23-25-44(46)62-52(67)55(68,12-4)39-30-28-36(53(5,6)10-2)32-40(39)54(7,8)11-3/h23-26,28-35,61,63,68H,9-22,27H2,1-8H3,(H,60,65)(H,62,67)
• InChIKey: GKKLKEPMYBGKGJ-UHFFFAOYSA-N
• XLogP: 16.93
• TPSA: 128.25 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 26
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1040.08
LogP ≤ 5	16.93
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-[2-[[2-[2,4-bis(2-methylbutan-2-yl)phenyl]-2-hydroxybutanoyl]amino]phenyl]sulfanyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]-4-chlorophenyl]tetradecanamide?

The IUPAC name of N-[3-[[4-[2-[[2-[2,4-bis(2-methylbutan-2-yl)phenyl]-2-hydroxybutanoyl]amino]phenyl]sulfanyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]-4-chlorophenyl]tetradecanamide (CID 91615495) is N-[3-[[4-[2-[[2-[2,4-bis(2-methylbutan-2-yl)phenyl]-2-hydroxybutanoyl]amino]phenyl]sulfanyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]-4-chlorophenyl]tetradecanamide.

What is the SMILES notation for N-[3-[[4-[2-[[2-[2,4-bis(2-methylbutan-2-yl)phenyl]-2-hydroxybutanoyl]amino]phenyl]sulfanyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]-4-chlorophenyl]tetradecanamide?

The canonical SMILES for N-[3-[[4-[2-[[2-[2,4-bis(2-methylbutan-2-yl)phenyl]-2-hydroxybutanoyl]amino]phenyl]sulfanyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]-4-chlorophenyl]tetradecanamide is CCCCCCCCCCCCCC(=O)Nc1ccc(Cl)c(Nc2[nH]n(-c3c(Cl)cc(Cl)cc3Cl)c(=O)c2Sc2ccccc2NC(=O)C(O)(CC)c2ccc(C(C)(C)CC)cc2C(C)(C)CC)c1.

What is the InChIKey of N-[3-[[4-[2-[[2-[2,4-bis(2-methylbutan-2-yl)phenyl]-2-hydroxybutanoyl]amino]phenyl]sulfanyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]-4-chlorophenyl]tetradecanamide?

The InChIKey is GKKLKEPMYBGKGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H71Cl4N5O4S/c1-9-13-14-15-16-17-18-19-20-21-22-27-47(65)60-38-29-31-41(57)45(35-38)61-50-49(51(66)64(63-50)48-42(58)33-37(56)34-43(48)59)69-46-26-24-23-25-44(46)62-52(67)55(68,12-4)39-30-28-36(53(5,6)10-2)32-40(39)54(7,8)11-3/h23-26,28-35,61,63,68H,9-22,27H2,1-8H3,(H,60,65)(H,62,67).

What are the key properties of N-[3-[[4-[2-[[2-[2,4-bis(2-methylbutan-2-yl)phenyl]-2-hydroxybutanoyl]amino]phenyl]sulfanyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]-4-chlorophenyl]tetradecanamide?

N-[3-[[4-[2-[[2-[2,4-bis(2-methylbutan-2-yl)phenyl]-2-hydroxybutanoyl]amino]phenyl]sulfanyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]-4-chlorophenyl]tetradecanamide has a molecular weight of 1040.08 g/mol, XLogP of 16.93, 26 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[4-[2-[[2-[2,4-bis(2-methylbutan-2-yl)phenyl]-2-hydroxybutanoyl]amino]phenyl]sulfanyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]-4-chlorophenyl]tetradecanamide is sourced from PubChem (CID 91615495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).