tert-butyl 2-[[2-[2-[(4-amino-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate;methylcyclobutane;propane

C36H65N5O7 — CID 143101691

About tert-butyl 2-[[2-[2-[(4-amino-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate;methylcyclobutane;propane

tert-butyl 2-[[2-[2-[(4-amino-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate;methylcyclobutane;propane (PubChem CID 143101691) has the molecular formula C36H65N5O7 and a molecular weight of 679.94 g/mol. Its IUPAC name is tert-butyl 2-[[2-[2-[(4-amino-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate;methylcyclobutane;propane.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-[2-[(4-amino-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate;methylcyclobutane;propane
• PubChem CID: 143101691
• Molecular Formula: C36H65N5O7
• Molecular Weight: 679.94 g/mol
• Exact Mass: 679.49
• IUPAC Name: tert-butyl 2-[[2-[2-[(4-amino-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate;methylcyclobutane;propane
• SMILES: CC(NC(=O)C1CCCN1C(=O)C(NC(=O)NC(C(=O)OC(C)(C)C)C(C)(C)C)C1CCCCC1)C(=O)C(N)=O.CC1CCC1.CCC
• InChI: InChI=1S/C28H47N5O7.C5H10.C3H8/c1-16(20(34)22(29)35)30-23(36)18-14-11-15-33(18)24(37)19(17-12-9-8-10-13-17)31-26(39)32-21(27(2,3)4)25(38)40-28(5,6)7;1-5-3-2-4-5;1-3-2/h16-19,21H,8-15H2,1-7H3,(H2,29,35)(H,30,36)(H2,31,32,39);5H,2-4H2,1H3;3H2,1-2H3
• InChIKey: SXIMQTGZBCLIRF-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 177.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	679.94
LogP ≤ 5	4.76
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 tert-butyl 2-[[2-[2-[(4-amino-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate;methylcyclobutane;propane?

The IUPAC name of tert-butyl 2-[[2-[2-[(4-amino-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate;methylcyclobutane;propane (CID 143101691) is tert-butyl 2-[[2-[2-[(4-amino-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate;methylcyclobutane;propane.

What is the SMILES notation for tert-butyl 2-[[2-[2-[(4-amino-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate;methylcyclobutane;propane?

The canonical SMILES for tert-butyl 2-[[2-[2-[(4-amino-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate;methylcyclobutane;propane is CC(NC(=O)C1CCCN1C(=O)C(NC(=O)NC(C(=O)OC(C)(C)C)C(C)(C)C)C1CCCCC1)C(=O)C(N)=O.CC1CCC1.CCC.

What is the InChIKey of tert-butyl 2-[[2-[2-[(4-amino-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate;methylcyclobutane;propane?

The InChIKey is SXIMQTGZBCLIRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H47N5O7.C5H10.C3H8/c1-16(20(34)22(29)35)30-23(36)18-14-11-15-33(18)24(37)19(17-12-9-8-10-13-17)31-26(39)32-21(27(2,3)4)25(38)40-28(5,6)7;1-5-3-2-4-5;1-3-2/h16-19,21H,8-15H2,1-7H3,(H2,29,35)(H,30,36)(H2,31,32,39);5H,2-4H2,1H3;3H2,1-2H3.

What are the key properties of tert-butyl 2-[[2-[2-[(4-amino-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate;methylcyclobutane;propane?

tert-butyl 2-[[2-[2-[(4-amino-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate;methylcyclobutane;propane has a molecular weight of 679.94 g/mol, XLogP of 4.76, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[2-[2-[(4-amino-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate;methylcyclobutane;propane is sourced from PubChem (CID 143101691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).