butyl 4-methyl-4-[[5-oxo-4-pyrazol-1-yl-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]carbamoyl]-2-(2-phenylpropyl)hexanoate;4-[3-[3-(2,4-dimethylphenoxy)propylcarbamoyl]-4-hydroxy-8-(2-methylpropoxycarbonylamino)naphthalen-1-yl]sulfanylbutanoic acid;N-ethyl-N-[3-[[4-[(4-methoxyphenyl)diazenyl]-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]carbamoyl]phenyl]-4,6-dimethyl-1-oxaspiro[2.5]octane-2-carboxamide

C99H111Cl6N13O16S — CID 162287003

About butyl 4-methyl-4-[[5-oxo-4-pyrazol-1-yl-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]carbamoyl]-2-(2-phenylpropyl)hexanoate;4-[3-[3-(2,4-dimethylphenoxy)propylcarbamoyl]-4-hydroxy-8-(2-methylpropoxycarbonylamino)naphthalen-1-yl]sulfanylbutanoic acid;N-ethyl-N-[3-[[4-[(4-methoxyphenyl)diazenyl]-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]carbamoyl]phenyl]-4,6-dimethyl-1-oxaspiro[2.5]octane-2-carboxamide

butyl 4-methyl-4-[[5-oxo-4-pyrazol-1-yl-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]carbamoyl]-2-(2-phenylpropyl)hexanoate;4-[3-[3-(2,4-dimethylphenoxy)propylcarbamoyl]-4-hydroxy-8-(2-methylpropoxycarbonylamino)naphthalen-1-yl]sulfanylbutanoic acid;N-ethyl-N-[3-[[4-[(4-methoxyphenyl)diazenyl]-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]carbamoyl]phenyl]-4,6-dimethyl-1-oxaspiro[2.5]octane-2-carboxamide (PubChem CID 162287003) has the molecular formula C99H111Cl6N13O16S and a molecular weight of 1983.84 g/mol. Its IUPAC name is butyl 4-methyl-4-[[5-oxo-4-pyrazol-1-yl-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]carbamoyl]-2-(2-phenylpropyl)hexanoate;4-[3-[3-(2,4-dimethylphenoxy)propylcarbamoyl]-4-hydroxy-8-(2-methylpropoxycarbonylamino)naphthalen-1-yl]sulfanylbutanoic acid;N-ethyl-N-[3-[[4-[(4-methoxyphenyl)diazenyl]-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]carbamoyl]phenyl]-4,6-dimethyl-1-oxaspiro[2.5]octane-2-carboxamide.

Molecular Properties

• Compound Name: butyl 4-methyl-4-[[5-oxo-4-pyrazol-1-yl-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]carbamoyl]-2-(2-phenylpropyl)hexanoate;4-[3-[3-(2,4-dimethylphenoxy)propylcarbamoyl]-4-hydroxy-8-(2-methylpropoxycarbonylamino)naphthalen-1-yl]sulfanylbutanoic acid;N-ethyl-N-[3-[[4-[(4-methoxyphenyl)diazenyl]-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]carbamoyl]phenyl]-4,6-dimethyl-1-oxaspiro[2.5]octane-2-carboxamide
• PubChem CID: 162287003
• Molecular Formula: C99H111Cl6N13O16S
• Molecular Weight: 1983.84 g/mol
• Exact Mass: 1979.61
• IUPAC Name: butyl 4-methyl-4-[[5-oxo-4-pyrazol-1-yl-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]carbamoyl]-2-(2-phenylpropyl)hexanoate;4-[3-[3-(2,4-dimethylphenoxy)propylcarbamoyl]-4-hydroxy-8-(2-methylpropoxycarbonylamino)naphthalen-1-yl]sulfanylbutanoic acid;N-ethyl-N-[3-[[4-[(4-methoxyphenyl)diazenyl]-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]carbamoyl]phenyl]-4,6-dimethyl-1-oxaspiro[2.5]octane-2-carboxamide
• SMILES: CCCCOC(=O)C(CC(C)c1ccccc1)CC(C)(CC)C(=O)NC1=NN(c2c(Cl)cc(Cl)cc2Cl)C(=O)C1n1cccn1.CCN(C(=O)C1OC12CCC(C)CC2C)c1cccc(C(=O)NC2=NN(c3c(Cl)cc(Cl)cc3Cl)C(=O)C2/N=N/c2ccc(OC)cc2)c1.Cc1ccc(OCCCNC(=O)c2cc(SCCCC(=O)O)c3c(NC(=O)OCC(C)C)cccc3c2O)c(C)c1
• InChI: InChI=1S/C35H35Cl3N6O5.C33H38Cl3N5O4.C31H38N2O7S/c1-5-43(34(47)30-35(49-30)14-13-19(2)15-20(35)3)24-8-6-7-21(16-24)32(45)39-31-28(41-40-23-9-11-25(48-4)12-10-23)33(46)44(42-31)29-26(37)17-22(36)18-27(29)38;1-5-7-16-45-31(43)23(17-21(3)22-12-9-8-10-13-22)20-33(4,6-2)32(44)38-29-28(40-15-11-14-37-40)30(42)41(39-29)27-25(35)18-24(34)19-26(27)36;1-19(2)18-40-31(38)33-24-9-5-8-22-28(24)26(41-15-6-10-27(34)35)17-23(29(22)36)30(37)32-13-7-14-39-25-12-11-20(3)16-21(25)4/h6-12,16-20,28,30H,5,13-15H2,1-4H3,(H,39,42,45);8-15,18-19,21,23,28H,5-7,16-17,20H2,1-4H3,(H,38,39,44);5,8-9,11-12,16-17,19,36H,6-7,10,13-15,18H2,1-4H3,(H,32,37)(H,33,38)(H,34,35)/b41-40+
• InChIKey: ULZWVVKWLKUKBF-GDXDGRBBSA-N
• XLogP: 22.19
• TPSA: 368.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 35
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1983.84
LogP ≤ 5	22.19
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of butyl 4-methyl-4-[[5-oxo-4-pyrazol-1-yl-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]carbamoyl]-2-(2-phenylpropyl)hexanoate;4-[3-[3-(2,4-dimethylphenoxy)propylcarbamoyl]-4-hydroxy-8-(2-methylpropoxycarbonylamino)naphthalen-1-yl]sulfanylbutanoic acid;N-ethyl-N-[3-[[4-[(4-methoxyphenyl)diazenyl]-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]carbamoyl]phenyl]-4,6-dimethyl-1-oxaspiro[2.5]octane-2-carboxamide?

The IUPAC name of butyl 4-methyl-4-[[5-oxo-4-pyrazol-1-yl-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]carbamoyl]-2-(2-phenylpropyl)hexanoate;4-[3-[3-(2,4-dimethylphenoxy)propylcarbamoyl]-4-hydroxy-8-(2-methylpropoxycarbonylamino)naphthalen-1-yl]sulfanylbutanoic acid;N-ethyl-N-[3-[[4-[(4-methoxyphenyl)diazenyl]-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]carbamoyl]phenyl]-4,6-dimethyl-1-oxaspiro[2.5]octane-2-carboxamide (CID 162287003) is butyl 4-methyl-4-[[5-oxo-4-pyrazol-1-yl-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]carbamoyl]-2-(2-phenylpropyl)hexanoate;4-[3-[3-(2,4-dimethylphenoxy)propylcarbamoyl]-4-hydroxy-8-(2-methylpropoxycarbonylamino)naphthalen-1-yl]sulfanylbutanoic acid;N-ethyl-N-[3-[[4-[(4-methoxyphenyl)diazenyl]-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]carbamoyl]phenyl]-4,6-dimethyl-1-oxaspiro[2.5]octane-2-carboxamide.

What is the SMILES notation for butyl 4-methyl-4-[[5-oxo-4-pyrazol-1-yl-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]carbamoyl]-2-(2-phenylpropyl)hexanoate;4-[3-[3-(2,4-dimethylphenoxy)propylcarbamoyl]-4-hydroxy-8-(2-methylpropoxycarbonylamino)naphthalen-1-yl]sulfanylbutanoic acid;N-ethyl-N-[3-[[4-[(4-methoxyphenyl)diazenyl]-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]carbamoyl]phenyl]-4,6-dimethyl-1-oxaspiro[2.5]octane-2-carboxamide?

The canonical SMILES for butyl 4-methyl-4-[[5-oxo-4-pyrazol-1-yl-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]carbamoyl]-2-(2-phenylpropyl)hexanoate;4-[3-[3-(2,4-dimethylphenoxy)propylcarbamoyl]-4-hydroxy-8-(2-methylpropoxycarbonylamino)naphthalen-1-yl]sulfanylbutanoic acid;N-ethyl-N-[3-[[4-[(4-methoxyphenyl)diazenyl]-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]carbamoyl]phenyl]-4,6-dimethyl-1-oxaspiro[2.5]octane-2-carboxamide is CCCCOC(=O)C(CC(C)c1ccccc1)CC(C)(CC)C(=O)NC1=NN(c2c(Cl)cc(Cl)cc2Cl)C(=O)C1n1cccn1.CCN(C(=O)C1OC12CCC(C)CC2C)c1cccc(C(=O)NC2=NN(c3c(Cl)cc(Cl)cc3Cl)C(=O)C2/N=N/c2ccc(OC)cc2)c1.Cc1ccc(OCCCNC(=O)c2cc(SCCCC(=O)O)c3c(NC(=O)OCC(C)C)cccc3c2O)c(C)c1.

What is the InChIKey of butyl 4-methyl-4-[[5-oxo-4-pyrazol-1-yl-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]carbamoyl]-2-(2-phenylpropyl)hexanoate;4-[3-[3-(2,4-dimethylphenoxy)propylcarbamoyl]-4-hydroxy-8-(2-methylpropoxycarbonylamino)naphthalen-1-yl]sulfanylbutanoic acid;N-ethyl-N-[3-[[4-[(4-methoxyphenyl)diazenyl]-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]carbamoyl]phenyl]-4,6-dimethyl-1-oxaspiro[2.5]octane-2-carboxamide?

The InChIKey is ULZWVVKWLKUKBF-GDXDGRBBSA-N. The full InChI is InChI=1S/C35H35Cl3N6O5.C33H38Cl3N5O4.C31H38N2O7S/c1-5-43(34(47)30-35(49-30)14-13-19(2)15-20(35)3)24-8-6-7-21(16-24)32(45)39-31-28(41-40-23-9-11-25(48-4)12-10-23)33(46)44(42-31)29-26(37)17-22(36)18-27(29)38;1-5-7-16-45-31(43)23(17-21(3)22-12-9-8-10-13-22)20-33(4,6-2)32(44)38-29-28(40-15-11-14-37-40)30(42)41(39-29)27-25(35)18-24(34)19-26(27)36;1-19(2)18-40-31(38)33-24-9-5-8-22-28(24)26(41-15-6-10-27(34)35)17-23(29(22)36)30(37)32-13-7-14-39-25-12-11-20(3)16-21(25)4/h6-12,16-20,28,30H,5,13-15H2,1-4H3,(H,39,42,45);8-15,18-19,21,23,28H,5-7,16-17,20H2,1-4H3,(H,38,39,44);5,8-9,11-12,16-17,19,36H,6-7,10,13-15,18H2,1-4H3,(H,32,37)(H,33,38)(H,34,35)/b41-40+;;.

What are the key properties of butyl 4-methyl-4-[[5-oxo-4-pyrazol-1-yl-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]carbamoyl]-2-(2-phenylpropyl)hexanoate;4-[3-[3-(2,4-dimethylphenoxy)propylcarbamoyl]-4-hydroxy-8-(2-methylpropoxycarbonylamino)naphthalen-1-yl]sulfanylbutanoic acid;N-ethyl-N-[3-[[4-[(4-methoxyphenyl)diazenyl]-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]carbamoyl]phenyl]-4,6-dimethyl-1-oxaspiro[2.5]octane-2-carboxamide?

butyl 4-methyl-4-[[5-oxo-4-pyrazol-1-yl-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]carbamoyl]-2-(2-phenylpropyl)hexanoate;4-[3-[3-(2,4-dimethylphenoxy)propylcarbamoyl]-4-hydroxy-8-(2-methylpropoxycarbonylamino)naphthalen-1-yl]sulfanylbutanoic acid;N-ethyl-N-[3-[[4-[(4-methoxyphenyl)diazenyl]-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]carbamoyl]phenyl]-4,6-dimethyl-1-oxaspiro[2.5]octane-2-carboxamide has a molecular weight of 1983.84 g/mol, XLogP of 22.19, 35 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 4-methyl-4-[[5-oxo-4-pyrazol-1-yl-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]carbamoyl]-2-(2-phenylpropyl)hexanoate;4-[3-[3-(2,4-dimethylphenoxy)propylcarbamoyl]-4-hydroxy-8-(2-methylpropoxycarbonylamino)naphthalen-1-yl]sulfanylbutanoic acid;N-ethyl-N-[3-[[4-[(4-methoxyphenyl)diazenyl]-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]carbamoyl]phenyl]-4,6-dimethyl-1-oxaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 162287003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).