2-methylbutan-2-yl N-[1-cyclohexyl-2-oxo-2-[2-[1-[2-(2-oxopropylcarbamoyl)prop-2-enylamino]ethenyl]pyrrolidin-1-yl]ethyl]carbamate

C27H44N4O5 — CID 143359104

About 2-methylbutan-2-yl N-[1-cyclohexyl-2-oxo-2-[2-[1-[2-(2-oxopropylcarbamoyl)prop-2-enylamino]ethenyl]pyrrolidin-1-yl]ethyl]carbamate

2-methylbutan-2-yl N-[1-cyclohexyl-2-oxo-2-[2-[1-[2-(2-oxopropylcarbamoyl)prop-2-enylamino]ethenyl]pyrrolidin-1-yl]ethyl]carbamate (PubChem CID 143359104) has the molecular formula C27H44N4O5 and a molecular weight of 504.67 g/mol. Its IUPAC name is 2-methylbutan-2-yl N-[1-cyclohexyl-2-oxo-2-[2-[1-[2-(2-oxopropylcarbamoyl)prop-2-enylamino]ethenyl]pyrrolidin-1-yl]ethyl]carbamate.

Molecular Properties

• Compound Name: 2-methylbutan-2-yl N-[1-cyclohexyl-2-oxo-2-[2-[1-[2-(2-oxopropylcarbamoyl)prop-2-enylamino]ethenyl]pyrrolidin-1-yl]ethyl]carbamate
• PubChem CID: 143359104
• Molecular Formula: C27H44N4O5
• Molecular Weight: 504.67 g/mol
• Exact Mass: 504.33
• IUPAC Name: 2-methylbutan-2-yl N-[1-cyclohexyl-2-oxo-2-[2-[1-[2-(2-oxopropylcarbamoyl)prop-2-enylamino]ethenyl]pyrrolidin-1-yl]ethyl]carbamate
• SMILES: C=C(CNC(=C)C1CCCN1C(=O)C(NC(=O)OC(C)(C)CC)C1CCCCC1)C(=O)NCC(C)=O
• InChI: InChI=1S/C27H44N4O5/c1-7-27(5,6)36-26(35)30-23(21-12-9-8-10-13-21)25(34)31-15-11-14-22(31)20(4)28-16-18(2)24(33)29-17-19(3)32/h21-23,28H,2,4,7-17H2,1,3,5-6H3,(H,29,33)(H,30,35)
• InChIKey: BWWDAYDSASUBMR-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 116.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.67
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methylbutan-2-yl N-[1-cyclohexyl-2-oxo-2-[2-[1-[2-(2-oxopropylcarbamoyl)prop-2-enylamino]ethenyl]pyrrolidin-1-yl]ethyl]carbamate?

The IUPAC name of 2-methylbutan-2-yl N-[1-cyclohexyl-2-oxo-2-[2-[1-[2-(2-oxopropylcarbamoyl)prop-2-enylamino]ethenyl]pyrrolidin-1-yl]ethyl]carbamate (CID 143359104) is 2-methylbutan-2-yl N-[1-cyclohexyl-2-oxo-2-[2-[1-[2-(2-oxopropylcarbamoyl)prop-2-enylamino]ethenyl]pyrrolidin-1-yl]ethyl]carbamate.

What is the SMILES notation for 2-methylbutan-2-yl N-[1-cyclohexyl-2-oxo-2-[2-[1-[2-(2-oxopropylcarbamoyl)prop-2-enylamino]ethenyl]pyrrolidin-1-yl]ethyl]carbamate?

The canonical SMILES for 2-methylbutan-2-yl N-[1-cyclohexyl-2-oxo-2-[2-[1-[2-(2-oxopropylcarbamoyl)prop-2-enylamino]ethenyl]pyrrolidin-1-yl]ethyl]carbamate is C=C(CNC(=C)C1CCCN1C(=O)C(NC(=O)OC(C)(C)CC)C1CCCCC1)C(=O)NCC(C)=O.

What is the InChIKey of 2-methylbutan-2-yl N-[1-cyclohexyl-2-oxo-2-[2-[1-[2-(2-oxopropylcarbamoyl)prop-2-enylamino]ethenyl]pyrrolidin-1-yl]ethyl]carbamate?

The InChIKey is BWWDAYDSASUBMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44N4O5/c1-7-27(5,6)36-26(35)30-23(21-12-9-8-10-13-21)25(34)31-15-11-14-22(31)20(4)28-16-18(2)24(33)29-17-19(3)32/h21-23,28H,2,4,7-17H2,1,3,5-6H3,(H,29,33)(H,30,35).

What are the key properties of 2-methylbutan-2-yl N-[1-cyclohexyl-2-oxo-2-[2-[1-[2-(2-oxopropylcarbamoyl)prop-2-enylamino]ethenyl]pyrrolidin-1-yl]ethyl]carbamate?

2-methylbutan-2-yl N-[1-cyclohexyl-2-oxo-2-[2-[1-[2-(2-oxopropylcarbamoyl)prop-2-enylamino]ethenyl]pyrrolidin-1-yl]ethyl]carbamate has a molecular weight of 504.67 g/mol, XLogP of 3.21, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylbutan-2-yl N-[1-cyclohexyl-2-oxo-2-[2-[1-[2-(2-oxopropylcarbamoyl)prop-2-enylamino]ethenyl]pyrrolidin-1-yl]ethyl]carbamate is sourced from PubChem (CID 143359104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).