N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[2-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;bis(2-methylpropane)

C39H64FN7O6 — CID 143102607

About N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[2-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;bis(2-methylpropane)

N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[2-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;bis(2-methylpropane) (PubChem CID 143102607) has the molecular formula C39H64FN7O6 and a molecular weight of 745.98 g/mol. Its IUPAC name is N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[2-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;bis(2-methylpropane).

Molecular Properties

• Compound Name: N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[2-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;bis(2-methylpropane)
• PubChem CID: 143102607
• Molecular Formula: C39H64FN7O6
• Molecular Weight: 745.98 g/mol
• Exact Mass: 745.49
• IUPAC Name: N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[2-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;bis(2-methylpropane)
• SMILES: CC(C)(C)C(NC(=O)NCC(=O)N1CCN(c2ccccc2F)CC1)C(=O)N1CCCC1C(=O)NC(CC1CC1)C(=O)C(N)=O.CC(C)C.CC(C)C
• InChI: InChI=1S/C31H44FN7O6.2C4H10/c1-31(2,3)26(29(44)39-12-6-9-23(39)28(43)35-21(17-19-10-11-19)25(41)27(33)42)36-30(45)34-18-24(40)38-15-13-37(14-16-38)22-8-5-4-7-20(22)32;2*1-4(2)3/h4-5,7-8,19,21,23,26H,6,9-18H2,1-3H3,(H2,33,42)(H,35,43)(H2,34,36,45);2*4H,1-3H3
• InChIKey: JONJYECDPIGAKG-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 174.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	745.98
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[2-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;bis(2-methylpropane)?

The IUPAC name of N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[2-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;bis(2-methylpropane) (CID 143102607) is N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[2-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;bis(2-methylpropane).

What is the SMILES notation for N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[2-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;bis(2-methylpropane)?

The canonical SMILES for N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[2-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;bis(2-methylpropane) is CC(C)(C)C(NC(=O)NCC(=O)N1CCN(c2ccccc2F)CC1)C(=O)N1CCCC1C(=O)NC(CC1CC1)C(=O)C(N)=O.CC(C)C.CC(C)C.

What is the InChIKey of N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[2-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;bis(2-methylpropane)?

The InChIKey is JONJYECDPIGAKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44FN7O6.2C4H10/c1-31(2,3)26(29(44)39-12-6-9-23(39)28(43)35-21(17-19-10-11-19)25(41)27(33)42)36-30(45)34-18-24(40)38-15-13-37(14-16-38)22-8-5-4-7-20(22)32;2*1-4(2)3/h4-5,7-8,19,21,23,26H,6,9-18H2,1-3H3,(H2,33,42)(H,35,43)(H2,34,36,45);2*4H,1-3H3.

What are the key properties of N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[2-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;bis(2-methylpropane)?

N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[2-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;bis(2-methylpropane) has a molecular weight of 745.98 g/mol, XLogP of 3.84, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[2-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;bis(2-methylpropane) is sourced from PubChem (CID 143102607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).