N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-[3-[(7,9-dioxo-6,10-dioxaspiro[4.5]decan-8-ylidene)-λ3-iodanyl]phenyl]-1-methylpyrazole-4-carboxamide;N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-3-[3-[(7,9-dioxo-6,10-dioxaspiro[4.5]decan-8-ylidene)-λ3-iodanyl]phenyl]-1-methylpyrazole-4-carboxamide;3-[3-[(7,9-dioxo-6,10-dioxaspiro[4.5]decan-8-ylidene)-λ3-iodanyl]phenyl]-1-methylpyrazole-4-carboxylic acid;propan-2-yl 3-[3-[(7,9-dioxo-6,10-dioxaspiro[4.5]decan-8-ylidene)-λ3-iodanyl]phenyl]-1-methylpyrazole-4-carboxylate

C99H96I4N12O26 — CID 157083752

About N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-[3-[(7,9-dioxo-6,10-dioxaspiro[4.5]decan-8-ylidene)-λ3-iodanyl]phenyl]-1-methylpyrazole-4-carboxamide;N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-3-[3-[(7,9-dioxo-6,10-dioxaspiro[4.5]decan-8-ylidene)-λ3-iodanyl]phenyl]-1-methylpyrazole-4-carboxamide;3-[3-[(7,9-dioxo-6,10-dioxaspiro[4.5]decan-8-ylidene)-λ3-iodanyl]phenyl]-1-methylpyrazole-4-carboxylic acid;propan-2-yl 3-[3-[(7,9-dioxo-6,10-dioxaspiro[4.5]decan-8-ylidene)-λ3-iodanyl]phenyl]-1-methylpyrazole-4-carboxylate

N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-[3-[(7,9-dioxo-6,10-dioxaspiro[4.5]decan-8-ylidene)-λ3-iodanyl]phenyl]-1-methylpyrazole-4-carboxamide;N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-3-[3-[(7,9-dioxo-6,10-dioxaspiro[4.5]decan-8-ylidene)-λ3-iodanyl]phenyl]-1-methylpyrazole-4-carboxamide;3-[3-[(7,9-dioxo-6,10-dioxaspiro[4.5]decan-8-ylidene)-λ3-iodanyl]phenyl]-1-methylpyrazole-4-carboxylic acid;propan-2-yl 3-[3-[(7,9-dioxo-6,10-dioxaspiro[4.5]decan-8-ylidene)-λ3-iodanyl]phenyl]-1-methylpyrazole-4-carboxylate (PubChem CID 157083752) has the molecular formula C99H96I4N12O26 and a molecular weight of 2377.53 g/mol. Its IUPAC name is N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-[3-[(7,9-dioxo-6,10-dioxaspiro[4.5]decan-8-ylidene)-λ3-iodanyl]phenyl]-1-methylpyrazole-4-carboxamide;N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-3-[3-[(7,9-dioxo-6,10-dioxaspiro[4.5]decan-8-ylidene)-λ3-iodanyl]phenyl]-1-methylpyrazole-4-carboxamide;3-[3-[(7,9-dioxo-6,10-dioxaspiro[4.5]decan-8-ylidene)-λ3-iodanyl]phenyl]-1-methylpyrazole-4-carboxylic acid;propan-2-yl 3-[3-[(7,9-dioxo-6,10-dioxaspiro[4.5]decan-8-ylidene)-λ3-iodanyl]phenyl]-1-methylpyrazole-4-carboxylate.

Molecular Properties

• Compound Name: N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-[3-[(7,9-dioxo-6,10-dioxaspiro[4.5]decan-8-ylidene)-λ3-iodanyl]phenyl]-1-methylpyrazole-4-carboxamide;N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-3-[3-[(7,9-dioxo-6,10-dioxaspiro[4.5]decan-8-ylidene)-λ3-iodanyl]phenyl]-1-methylpyrazole-4-carboxamide;3-[3-[(7,9-dioxo-6,10-dioxaspiro[4.5]decan-8-ylidene)-λ3-iodanyl]phenyl]-1-methylpyrazole-4-carboxylic acid;propan-2-yl 3-[3-[(7,9-dioxo-6,10-dioxaspiro[4.5]decan-8-ylidene)-λ3-iodanyl]phenyl]-1-methylpyrazole-4-carboxylate
• PubChem CID: 157083752
• Molecular Formula: C99H96I4N12O26
• Molecular Weight: 2377.53 g/mol
• Exact Mass: 2376.27
• IUPAC Name: N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-[3-[(7,9-dioxo-6,10-dioxaspiro[4.5]decan-8-ylidene)-λ3-iodanyl]phenyl]-1-methylpyrazole-4-carboxamide;N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-3-[3-[(7,9-dioxo-6,10-dioxaspiro[4.5]decan-8-ylidene)-λ3-iodanyl]phenyl]-1-methylpyrazole-4-carboxamide;3-[3-[(7,9-dioxo-6,10-dioxaspiro[4.5]decan-8-ylidene)-λ3-iodanyl]phenyl]-1-methylpyrazole-4-carboxylic acid;propan-2-yl 3-[3-[(7,9-dioxo-6,10-dioxaspiro[4.5]decan-8-ylidene)-λ3-iodanyl]phenyl]-1-methylpyrazole-4-carboxylate
• SMILES: CC(C)OC(=O)c1cn(C)nc1-c1cccc(I=C2C(=O)OC3(CCCC3)OC2=O)c1.Cn1cc(C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)c(-c2cccc(I=C3C(=O)OC4(CCCC4)OC3=O)c2)n1.Cn1cc(C(=O)NC(Cc2ccccc2)C(O)C(N)=O)c(-c2cccc(I=C3C(=O)OC4(CCCC4)OC3=O)c2)n1.Cn1cc(C(=O)O)c(-c2cccc(I=C3C(=O)OC4(CCCC4)OC3=O)c2)n1
• InChI: InChI=1S/C29H29IN4O7.C29H27IN4O7.C22H23IN2O6.C19H17IN2O6/c2*1-34-16-20(26(37)32-21(24(35)25(31)36)14-17-8-3-2-4-9-17)23(33-34)18-10-7-11-19(15-18)30-22-27(38)40-29(41-28(22)39)12-5-6-13-29;1-13(2)29-19(26)16-12-25(3)24-18(16)14-7-6-8-15(11-14)23-17-20(27)30-22(31-21(17)28)9-4-5-10-22;1-22-10-13(16(23)24)15(21-22)11-5-4-6-12(9-11)20-14-17(25)27-19(28-18(14)26)7-2-3-8-19/h2-4,7-11,15-16,21,24,35H,5-6,12-14H2,1H3,(H2,31,36)(H,32,37);2-4,7-11,15-16,21H,5-6,12-14H2,1H3,(H2,31,36)(H,32,37);6-8,11-13H,4-5,9-10H2,1-3H3;4-6,9-10H,2-3,7-8H2,1H3,(H,23,24)
• InChIKey: ADVUIUVUGQEOEM-UHFFFAOYSA-N
• XLogP: 9.93
• TPSA: 526.96 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 33
• Rotatable Bonds: 23
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2377.53
LogP ≤ 5	9.93
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-[3-[(7,9-dioxo-6,10-dioxaspiro[4.5]decan-8-ylidene)-λ3-iodanyl]phenyl]-1-methylpyrazole-4-carboxamide;N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-3-[3-[(7,9-dioxo-6,10-dioxaspiro[4.5]decan-8-ylidene)-λ3-iodanyl]phenyl]-1-methylpyrazole-4-carboxamide;3-[3-[(7,9-dioxo-6,10-dioxaspiro[4.5]decan-8-ylidene)-λ3-iodanyl]phenyl]-1-methylpyrazole-4-carboxylic acid;propan-2-yl 3-[3-[(7,9-dioxo-6,10-dioxaspiro[4.5]decan-8-ylidene)-λ3-iodanyl]phenyl]-1-methylpyrazole-4-carboxylate?

The IUPAC name of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-[3-[(7,9-dioxo-6,10-dioxaspiro[4.5]decan-8-ylidene)-λ3-iodanyl]phenyl]-1-methylpyrazole-4-carboxamide;N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-3-[3-[(7,9-dioxo-6,10-dioxaspiro[4.5]decan-8-ylidene)-λ3-iodanyl]phenyl]-1-methylpyrazole-4-carboxamide;3-[3-[(7,9-dioxo-6,10-dioxaspiro[4.5]decan-8-ylidene)-λ3-iodanyl]phenyl]-1-methylpyrazole-4-carboxylic acid;propan-2-yl 3-[3-[(7,9-dioxo-6,10-dioxaspiro[4.5]decan-8-ylidene)-λ3-iodanyl]phenyl]-1-methylpyrazole-4-carboxylate (CID 157083752) is N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-[3-[(7,9-dioxo-6,10-dioxaspiro[4.5]decan-8-ylidene)-λ3-iodanyl]phenyl]-1-methylpyrazole-4-carboxamide;N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-3-[3-[(7,9-dioxo-6,10-dioxaspiro[4.5]decan-8-ylidene)-λ3-iodanyl]phenyl]-1-methylpyrazole-4-carboxamide;3-[3-[(7,9-dioxo-6,10-dioxaspiro[4.5]decan-8-ylidene)-λ3-iodanyl]phenyl]-1-methylpyrazole-4-carboxylic acid;propan-2-yl 3-[3-[(7,9-dioxo-6,10-dioxaspiro[4.5]decan-8-ylidene)-λ3-iodanyl]phenyl]-1-methylpyrazole-4-carboxylate.

What is the SMILES notation for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-[3-[(7,9-dioxo-6,10-dioxaspiro[4.5]decan-8-ylidene)-λ3-iodanyl]phenyl]-1-methylpyrazole-4-carboxamide;N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-3-[3-[(7,9-dioxo-6,10-dioxaspiro[4.5]decan-8-ylidene)-λ3-iodanyl]phenyl]-1-methylpyrazole-4-carboxamide;3-[3-[(7,9-dioxo-6,10-dioxaspiro[4.5]decan-8-ylidene)-λ3-iodanyl]phenyl]-1-methylpyrazole-4-carboxylic acid;propan-2-yl 3-[3-[(7,9-dioxo-6,10-dioxaspiro[4.5]decan-8-ylidene)-λ3-iodanyl]phenyl]-1-methylpyrazole-4-carboxylate?

The canonical SMILES for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-[3-[(7,9-dioxo-6,10-dioxaspiro[4.5]decan-8-ylidene)-λ3-iodanyl]phenyl]-1-methylpyrazole-4-carboxamide;N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-3-[3-[(7,9-dioxo-6,10-dioxaspiro[4.5]decan-8-ylidene)-λ3-iodanyl]phenyl]-1-methylpyrazole-4-carboxamide;3-[3-[(7,9-dioxo-6,10-dioxaspiro[4.5]decan-8-ylidene)-λ3-iodanyl]phenyl]-1-methylpyrazole-4-carboxylic acid;propan-2-yl 3-[3-[(7,9-dioxo-6,10-dioxaspiro[4.5]decan-8-ylidene)-λ3-iodanyl]phenyl]-1-methylpyrazole-4-carboxylate is CC(C)OC(=O)c1cn(C)nc1-c1cccc(I=C2C(=O)OC3(CCCC3)OC2=O)c1.Cn1cc(C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)c(-c2cccc(I=C3C(=O)OC4(CCCC4)OC3=O)c2)n1.Cn1cc(C(=O)NC(Cc2ccccc2)C(O)C(N)=O)c(-c2cccc(I=C3C(=O)OC4(CCCC4)OC3=O)c2)n1.Cn1cc(C(=O)O)c(-c2cccc(I=C3C(=O)OC4(CCCC4)OC3=O)c2)n1.

What is the InChIKey of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-[3-[(7,9-dioxo-6,10-dioxaspiro[4.5]decan-8-ylidene)-λ3-iodanyl]phenyl]-1-methylpyrazole-4-carboxamide;N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-3-[3-[(7,9-dioxo-6,10-dioxaspiro[4.5]decan-8-ylidene)-λ3-iodanyl]phenyl]-1-methylpyrazole-4-carboxamide;3-[3-[(7,9-dioxo-6,10-dioxaspiro[4.5]decan-8-ylidene)-λ3-iodanyl]phenyl]-1-methylpyrazole-4-carboxylic acid;propan-2-yl 3-[3-[(7,9-dioxo-6,10-dioxaspiro[4.5]decan-8-ylidene)-λ3-iodanyl]phenyl]-1-methylpyrazole-4-carboxylate?

The InChIKey is ADVUIUVUGQEOEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29IN4O7.C29H27IN4O7.C22H23IN2O6.C19H17IN2O6/c2*1-34-16-20(26(37)32-21(24(35)25(31)36)14-17-8-3-2-4-9-17)23(33-34)18-10-7-11-19(15-18)30-22-27(38)40-29(41-28(22)39)12-5-6-13-29;1-13(2)29-19(26)16-12-25(3)24-18(16)14-7-6-8-15(11-14)23-17-20(27)30-22(31-21(17)28)9-4-5-10-22;1-22-10-13(16(23)24)15(21-22)11-5-4-6-12(9-11)20-14-17(25)27-19(28-18(14)26)7-2-3-8-19/h2-4,7-11,15-16,21,24,35H,5-6,12-14H2,1H3,(H2,31,36)(H,32,37);2-4,7-11,15-16,21H,5-6,12-14H2,1H3,(H2,31,36)(H,32,37);6-8,11-13H,4-5,9-10H2,1-3H3;4-6,9-10H,2-3,7-8H2,1H3,(H,23,24).

What are the key properties of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-[3-[(7,9-dioxo-6,10-dioxaspiro[4.5]decan-8-ylidene)-λ3-iodanyl]phenyl]-1-methylpyrazole-4-carboxamide;N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-3-[3-[(7,9-dioxo-6,10-dioxaspiro[4.5]decan-8-ylidene)-λ3-iodanyl]phenyl]-1-methylpyrazole-4-carboxamide;3-[3-[(7,9-dioxo-6,10-dioxaspiro[4.5]decan-8-ylidene)-λ3-iodanyl]phenyl]-1-methylpyrazole-4-carboxylic acid;propan-2-yl 3-[3-[(7,9-dioxo-6,10-dioxaspiro[4.5]decan-8-ylidene)-λ3-iodanyl]phenyl]-1-methylpyrazole-4-carboxylate?

N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-[3-[(7,9-dioxo-6,10-dioxaspiro[4.5]decan-8-ylidene)-λ3-iodanyl]phenyl]-1-methylpyrazole-4-carboxamide;N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-3-[3-[(7,9-dioxo-6,10-dioxaspiro[4.5]decan-8-ylidene)-λ3-iodanyl]phenyl]-1-methylpyrazole-4-carboxamide;3-[3-[(7,9-dioxo-6,10-dioxaspiro[4.5]decan-8-ylidene)-λ3-iodanyl]phenyl]-1-methylpyrazole-4-carboxylic acid;propan-2-yl 3-[3-[(7,9-dioxo-6,10-dioxaspiro[4.5]decan-8-ylidene)-λ3-iodanyl]phenyl]-1-methylpyrazole-4-carboxylate has a molecular weight of 2377.53 g/mol, XLogP of 9.93, 23 rotatable bonds, 6 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-[3-[(7,9-dioxo-6,10-dioxaspiro[4.5]decan-8-ylidene)-λ3-iodanyl]phenyl]-1-methylpyrazole-4-carboxamide;N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-3-[3-[(7,9-dioxo-6,10-dioxaspiro[4.5]decan-8-ylidene)-λ3-iodanyl]phenyl]-1-methylpyrazole-4-carboxamide;3-[3-[(7,9-dioxo-6,10-dioxaspiro[4.5]decan-8-ylidene)-λ3-iodanyl]phenyl]-1-methylpyrazole-4-carboxylic acid;propan-2-yl 3-[3-[(7,9-dioxo-6,10-dioxaspiro[4.5]decan-8-ylidene)-λ3-iodanyl]phenyl]-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 157083752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).