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

C77H73I3N10O20 — CID 157472184

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

N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-[4-[(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-[4-[(7,9-dioxo-6,10-dioxaspiro[4.5]decan-8-ylidene)-λ3-iodanyl]phenyl]-1-methylpyrazole-4-carboxamide;3-[4-[(7,9-dioxo-6,10-dioxaspiro[4.5]decan-8-ylidene)-λ3-iodanyl]phenyl]-1-methylpyrazole-4-carboxylic acid (PubChem CID 157472184) has the molecular formula C77H73I3N10O20 and a molecular weight of 1839.19 g/mol. Its IUPAC name is N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-[4-[(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-[4-[(7,9-dioxo-6,10-dioxaspiro[4.5]decan-8-ylidene)-λ3-iodanyl]phenyl]-1-methylpyrazole-4-carboxamide;3-[4-[(7,9-dioxo-6,10-dioxaspiro[4.5]decan-8-ylidene)-λ3-iodanyl]phenyl]-1-methylpyrazole-4-carboxylic acid.

Molecular Properties

• Compound Name: N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-[4-[(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-[4-[(7,9-dioxo-6,10-dioxaspiro[4.5]decan-8-ylidene)-λ3-iodanyl]phenyl]-1-methylpyrazole-4-carboxamide;3-[4-[(7,9-dioxo-6,10-dioxaspiro[4.5]decan-8-ylidene)-λ3-iodanyl]phenyl]-1-methylpyrazole-4-carboxylic acid
• PubChem CID: 157472184
• Molecular Formula: C77H73I3N10O20
• Molecular Weight: 1839.19 g/mol
• Exact Mass: 1838.21
• IUPAC Name: N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-[4-[(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-[4-[(7,9-dioxo-6,10-dioxaspiro[4.5]decan-8-ylidene)-λ3-iodanyl]phenyl]-1-methylpyrazole-4-carboxamide;3-[4-[(7,9-dioxo-6,10-dioxaspiro[4.5]decan-8-ylidene)-λ3-iodanyl]phenyl]-1-methylpyrazole-4-carboxylic acid
• SMILES: Cn1cc(C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)c(-c2ccc(I=C3C(=O)OC4(CCCC4)OC3=O)cc2)n1.Cn1cc(C(=O)NC(Cc2ccccc2)C(O)C(N)=O)c(-c2ccc(I=C3C(=O)OC4(CCCC4)OC3=O)cc2)n1.Cn1cc(C(=O)O)c(-c2ccc(I=C3C(=O)OC4(CCCC4)OC3=O)cc2)n1
• InChI: InChI=1S/C29H29IN4O7.C29H27IN4O7.C19H17IN2O6/c2*1-34-16-20(26(37)32-21(24(35)25(31)36)15-17-7-3-2-4-8-17)23(33-34)18-9-11-19(12-10-18)30-22-27(38)40-29(41-28(22)39)13-5-6-14-29;1-22-10-13(16(23)24)15(21-22)11-4-6-12(7-5-11)20-14-17(25)27-19(28-18(14)26)8-2-3-9-19/h2-4,7-12,16,21,24,35H,5-6,13-15H2,1H3,(H2,31,36)(H,32,37);2-4,7-12,16,21H,5-6,13-15H2,1H3,(H2,31,36)(H,32,37);4-7,10H,2-3,8-9H2,1H3,(H,23,24)
• InChIKey: BVDZVEDYVMLPBD-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 430.24 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 25
• Rotatable Bonds: 19
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1839.19
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	25

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-[4-[(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-[4-[(7,9-dioxo-6,10-dioxaspiro[4.5]decan-8-ylidene)-λ3-iodanyl]phenyl]-1-methylpyrazole-4-carboxamide;3-[4-[(7,9-dioxo-6,10-dioxaspiro[4.5]decan-8-ylidene)-λ3-iodanyl]phenyl]-1-methylpyrazole-4-carboxylic acid?

The IUPAC name of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-[4-[(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-[4-[(7,9-dioxo-6,10-dioxaspiro[4.5]decan-8-ylidene)-λ3-iodanyl]phenyl]-1-methylpyrazole-4-carboxamide;3-[4-[(7,9-dioxo-6,10-dioxaspiro[4.5]decan-8-ylidene)-λ3-iodanyl]phenyl]-1-methylpyrazole-4-carboxylic acid (CID 157472184) is N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-[4-[(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-[4-[(7,9-dioxo-6,10-dioxaspiro[4.5]decan-8-ylidene)-λ3-iodanyl]phenyl]-1-methylpyrazole-4-carboxamide;3-[4-[(7,9-dioxo-6,10-dioxaspiro[4.5]decan-8-ylidene)-λ3-iodanyl]phenyl]-1-methylpyrazole-4-carboxylic acid.

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

The canonical SMILES for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-[4-[(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-[4-[(7,9-dioxo-6,10-dioxaspiro[4.5]decan-8-ylidene)-λ3-iodanyl]phenyl]-1-methylpyrazole-4-carboxamide;3-[4-[(7,9-dioxo-6,10-dioxaspiro[4.5]decan-8-ylidene)-λ3-iodanyl]phenyl]-1-methylpyrazole-4-carboxylic acid is Cn1cc(C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)c(-c2ccc(I=C3C(=O)OC4(CCCC4)OC3=O)cc2)n1.Cn1cc(C(=O)NC(Cc2ccccc2)C(O)C(N)=O)c(-c2ccc(I=C3C(=O)OC4(CCCC4)OC3=O)cc2)n1.Cn1cc(C(=O)O)c(-c2ccc(I=C3C(=O)OC4(CCCC4)OC3=O)cc2)n1.

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

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

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

N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-[4-[(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-[4-[(7,9-dioxo-6,10-dioxaspiro[4.5]decan-8-ylidene)-λ3-iodanyl]phenyl]-1-methylpyrazole-4-carboxamide;3-[4-[(7,9-dioxo-6,10-dioxaspiro[4.5]decan-8-ylidene)-λ3-iodanyl]phenyl]-1-methylpyrazole-4-carboxylic acid has a molecular weight of 1839.19 g/mol, XLogP of 6.59, 19 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-[4-[(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-[4-[(7,9-dioxo-6,10-dioxaspiro[4.5]decan-8-ylidene)-λ3-iodanyl]phenyl]-1-methylpyrazole-4-carboxamide;3-[4-[(7,9-dioxo-6,10-dioxaspiro[4.5]decan-8-ylidene)-λ3-iodanyl]phenyl]-1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 157472184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).