benzyl 2-[[1-[2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-4,4-dichloropyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;2,2-dimethylpropane

C34H51Cl2N5O7 — CID 143102560

About benzyl 2-[[1-[2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-4,4-dichloropyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;2,2-dimethylpropane

benzyl 2-[[1-[2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-4,4-dichloropyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;2,2-dimethylpropane (PubChem CID 143102560) has the molecular formula C34H51Cl2N5O7 and a molecular weight of 712.72 g/mol. Its IUPAC name is benzyl 2-[[1-[2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-4,4-dichloropyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;2,2-dimethylpropane.

Molecular Properties

• Compound Name: benzyl 2-[[1-[2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-4,4-dichloropyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;2,2-dimethylpropane
• PubChem CID: 143102560
• Molecular Formula: C34H51Cl2N5O7
• Molecular Weight: 712.72 g/mol
• Exact Mass: 711.32
• IUPAC Name: benzyl 2-[[1-[2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-4,4-dichloropyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;2,2-dimethylpropane
• SMILES: CC(C)(C)C.CC(C)(C)C(NC(=O)NCC(=O)OCc1ccccc1)C(=O)N1CC(Cl)(Cl)CC1C(=O)NC(CC1CCC1)C(=O)C(N)=O
• InChI: InChI=1S/C29H39Cl2N5O7.C5H12/c1-28(2,3)23(35-27(42)33-14-21(37)43-15-18-8-5-4-6-9-18)26(41)36-16-29(30,31)13-20(36)25(40)34-19(22(38)24(32)39)12-17-10-7-11-17;1-5(2,3)4/h4-6,8-9,17,19-20,23H,7,10-16H2,1-3H3,(H2,32,39)(H,34,40)(H2,33,35,42);1-4H3
• InChIKey: HESLTFREFYNUKY-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 177.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	712.72
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[1-[2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-4,4-dichloropyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;2,2-dimethylpropane?

The IUPAC name of benzyl 2-[[1-[2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-4,4-dichloropyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;2,2-dimethylpropane (CID 143102560) is benzyl 2-[[1-[2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-4,4-dichloropyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;2,2-dimethylpropane.

What is the SMILES notation for benzyl 2-[[1-[2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-4,4-dichloropyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;2,2-dimethylpropane?

The canonical SMILES for benzyl 2-[[1-[2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-4,4-dichloropyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;2,2-dimethylpropane is CC(C)(C)C.CC(C)(C)C(NC(=O)NCC(=O)OCc1ccccc1)C(=O)N1CC(Cl)(Cl)CC1C(=O)NC(CC1CCC1)C(=O)C(N)=O.

What is the InChIKey of benzyl 2-[[1-[2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-4,4-dichloropyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;2,2-dimethylpropane?

The InChIKey is HESLTFREFYNUKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39Cl2N5O7.C5H12/c1-28(2,3)23(35-27(42)33-14-21(37)43-15-18-8-5-4-6-9-18)26(41)36-16-29(30,31)13-20(36)25(40)34-19(22(38)24(32)39)12-17-10-7-11-17;1-5(2,3)4/h4-6,8-9,17,19-20,23H,7,10-16H2,1-3H3,(H2,32,39)(H,34,40)(H2,33,35,42);1-4H3.

What are the key properties of benzyl 2-[[1-[2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-4,4-dichloropyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;2,2-dimethylpropane?

benzyl 2-[[1-[2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-4,4-dichloropyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;2,2-dimethylpropane has a molecular weight of 712.72 g/mol, XLogP of 4.00, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[[1-[2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-4,4-dichloropyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;2,2-dimethylpropane is sourced from PubChem (CID 143102560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).