2-[4-(acetamidomethyl)phenyl]-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methylpyrazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[4-(benzenesulfonamidomethyl)phenyl]-5-methylpyrazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-[4-[[(2-phenylacetyl)amino]methyl]phenyl]pyrazole-3-carboxamide;methyl N-[[4-[5-[(4-amino-3,4-dioxo-1-phenylbutan-2-yl)carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate

C106H106N20O18S — CID 158114918

About 2-[4-(acetamidomethyl)phenyl]-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methylpyrazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[4-(benzenesulfonamidomethyl)phenyl]-5-methylpyrazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-[4-[[(2-phenylacetyl)amino]methyl]phenyl]pyrazole-3-carboxamide;methyl N-[[4-[5-[(4-amino-3,4-dioxo-1-phenylbutan-2-yl)carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate

2-[4-(acetamidomethyl)phenyl]-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methylpyrazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[4-(benzenesulfonamidomethyl)phenyl]-5-methylpyrazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-[4-[[(2-phenylacetyl)amino]methyl]phenyl]pyrazole-3-carboxamide;methyl N-[[4-[5-[(4-amino-3,4-dioxo-1-phenylbutan-2-yl)carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate (PubChem CID 158114918) has the molecular formula C106H106N20O18S and a molecular weight of 1980.20 g/mol. Its IUPAC name is 2-[4-(acetamidomethyl)phenyl]-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methylpyrazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[4-(benzenesulfonamidomethyl)phenyl]-5-methylpyrazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-[4-[[(2-phenylacetyl)amino]methyl]phenyl]pyrazole-3-carboxamide;methyl N-[[4-[5-[(4-amino-3,4-dioxo-1-phenylbutan-2-yl)carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: 2-[4-(acetamidomethyl)phenyl]-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methylpyrazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[4-(benzenesulfonamidomethyl)phenyl]-5-methylpyrazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-[4-[[(2-phenylacetyl)amino]methyl]phenyl]pyrazole-3-carboxamide;methyl N-[[4-[5-[(4-amino-3,4-dioxo-1-phenylbutan-2-yl)carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate
• PubChem CID: 158114918
• Molecular Formula: C106H106N20O18S
• Molecular Weight: 1980.20 g/mol
• Exact Mass: 1978.77
• IUPAC Name: 2-[4-(acetamidomethyl)phenyl]-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methylpyrazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[4-(benzenesulfonamidomethyl)phenyl]-5-methylpyrazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-[4-[[(2-phenylacetyl)amino]methyl]phenyl]pyrazole-3-carboxamide;methyl N-[[4-[5-[(4-amino-3,4-dioxo-1-phenylbutan-2-yl)carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate
• SMILES: CC(=O)NCc1ccc(-n2nc(C)cc2C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)cc1.COC(=O)NCc1ccc(-n2nc(C)cc2C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)cc1.Cc1cc(C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)n(-c2ccc(CNC(=O)Cc3ccccc3)cc2)n1.Cc1cc(C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)n(-c2ccc(CNS(=O)(=O)c3ccccc3)cc2)n1
• InChI: InChI=1S/C30H29N5O4.C28H27N5O5S.C24H25N5O5.C24H25N5O4/c1-20-16-26(30(39)33-25(28(37)29(31)38)17-21-8-4-2-5-9-21)35(34-20)24-14-12-23(13-15-24)19-32-27(36)18-22-10-6-3-7-11-22;1-19-16-25(28(36)31-24(26(34)27(29)35)17-20-8-4-2-5-9-20)33(32-19)22-14-12-21(13-15-22)18-30-39(37,38)23-10-6-3-7-11-23;1-15-12-20(29(28-15)18-10-8-17(9-11-18)14-26-24(33)34-2)23(32)27-19(21(30)22(25)31)13-16-6-4-3-5-7-16;1-15-12-21(29(28-15)19-10-8-18(9-11-19)14-26-16(2)30)24(33)27-20(22(31)23(25)32)13-17-6-4-3-5-7-17/h2-16,25H,17-19H2,1H3,(H2,31,38)(H,32,36)(H,33,39);2-16,24,30H,17-18H2,1H3,(H2,29,35)(H,31,36);3-12,19H,13-14H2,1-2H3,(H2,25,31)(H,26,33)(H,27,32);3-12,20H,13-14H2,1-2H3,(H2,25,32)(H,26,30)(H,27,33)
• InChIKey: FQWOTHLLZQTBJB-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 571.02 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 26
• Rotatable Bonds: 40
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1980.20
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(acetamidomethyl)phenyl]-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methylpyrazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[4-(benzenesulfonamidomethyl)phenyl]-5-methylpyrazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-[4-[[(2-phenylacetyl)amino]methyl]phenyl]pyrazole-3-carboxamide;methyl N-[[4-[5-[(4-amino-3,4-dioxo-1-phenylbutan-2-yl)carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate?

The IUPAC name of 2-[4-(acetamidomethyl)phenyl]-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methylpyrazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[4-(benzenesulfonamidomethyl)phenyl]-5-methylpyrazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-[4-[[(2-phenylacetyl)amino]methyl]phenyl]pyrazole-3-carboxamide;methyl N-[[4-[5-[(4-amino-3,4-dioxo-1-phenylbutan-2-yl)carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate (CID 158114918) is 2-[4-(acetamidomethyl)phenyl]-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methylpyrazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[4-(benzenesulfonamidomethyl)phenyl]-5-methylpyrazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-[4-[[(2-phenylacetyl)amino]methyl]phenyl]pyrazole-3-carboxamide;methyl N-[[4-[5-[(4-amino-3,4-dioxo-1-phenylbutan-2-yl)carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate.

What is the SMILES notation for 2-[4-(acetamidomethyl)phenyl]-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methylpyrazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[4-(benzenesulfonamidomethyl)phenyl]-5-methylpyrazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-[4-[[(2-phenylacetyl)amino]methyl]phenyl]pyrazole-3-carboxamide;methyl N-[[4-[5-[(4-amino-3,4-dioxo-1-phenylbutan-2-yl)carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate?

The canonical SMILES for 2-[4-(acetamidomethyl)phenyl]-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methylpyrazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[4-(benzenesulfonamidomethyl)phenyl]-5-methylpyrazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-[4-[[(2-phenylacetyl)amino]methyl]phenyl]pyrazole-3-carboxamide;methyl N-[[4-[5-[(4-amino-3,4-dioxo-1-phenylbutan-2-yl)carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate is CC(=O)NCc1ccc(-n2nc(C)cc2C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)cc1.COC(=O)NCc1ccc(-n2nc(C)cc2C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)cc1.Cc1cc(C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)n(-c2ccc(CNC(=O)Cc3ccccc3)cc2)n1.Cc1cc(C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)n(-c2ccc(CNS(=O)(=O)c3ccccc3)cc2)n1.

What is the InChIKey of 2-[4-(acetamidomethyl)phenyl]-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methylpyrazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[4-(benzenesulfonamidomethyl)phenyl]-5-methylpyrazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-[4-[[(2-phenylacetyl)amino]methyl]phenyl]pyrazole-3-carboxamide;methyl N-[[4-[5-[(4-amino-3,4-dioxo-1-phenylbutan-2-yl)carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate?

The InChIKey is FQWOTHLLZQTBJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O4.C28H27N5O5S.C24H25N5O5.C24H25N5O4/c1-20-16-26(30(39)33-25(28(37)29(31)38)17-21-8-4-2-5-9-21)35(34-20)24-14-12-23(13-15-24)19-32-27(36)18-22-10-6-3-7-11-22;1-19-16-25(28(36)31-24(26(34)27(29)35)17-20-8-4-2-5-9-20)33(32-19)22-14-12-21(13-15-22)18-30-39(37,38)23-10-6-3-7-11-23;1-15-12-20(29(28-15)18-10-8-17(9-11-18)14-26-24(33)34-2)23(32)27-19(21(30)22(25)31)13-16-6-4-3-5-7-16;1-15-12-21(29(28-15)19-10-8-18(9-11-19)14-26-16(2)30)24(33)27-20(22(31)23(25)32)13-17-6-4-3-5-7-17/h2-16,25H,17-19H2,1H3,(H2,31,38)(H,32,36)(H,33,39);2-16,24,30H,17-18H2,1H3,(H2,29,35)(H,31,36);3-12,19H,13-14H2,1-2H3,(H2,25,31)(H,26,33)(H,27,32);3-12,20H,13-14H2,1-2H3,(H2,25,32)(H,26,30)(H,27,33).

What are the key properties of 2-[4-(acetamidomethyl)phenyl]-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methylpyrazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[4-(benzenesulfonamidomethyl)phenyl]-5-methylpyrazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-[4-[[(2-phenylacetyl)amino]methyl]phenyl]pyrazole-3-carboxamide;methyl N-[[4-[5-[(4-amino-3,4-dioxo-1-phenylbutan-2-yl)carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate?

2-[4-(acetamidomethyl)phenyl]-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methylpyrazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[4-(benzenesulfonamidomethyl)phenyl]-5-methylpyrazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-[4-[[(2-phenylacetyl)amino]methyl]phenyl]pyrazole-3-carboxamide;methyl N-[[4-[5-[(4-amino-3,4-dioxo-1-phenylbutan-2-yl)carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate has a molecular weight of 1980.20 g/mol, XLogP of 7.13, 40 rotatable bonds, 12 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(acetamidomethyl)phenyl]-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methylpyrazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[4-(benzenesulfonamidomethyl)phenyl]-5-methylpyrazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-[4-[[(2-phenylacetyl)amino]methyl]phenyl]pyrazole-3-carboxamide;methyl N-[[4-[5-[(4-amino-3,4-dioxo-1-phenylbutan-2-yl)carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 158114918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).