2-[[3-[4-[4-[2-(2-cyanobutanoyloxy)ethylamino]-2-methyl-4-oxobutan-2-yl]-2,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl]-3-methylbutanoyl]amino]ethyl 2-cyanobutanoate

C32H44N4O8 — CID 118193829

About 2-[[3-[4-[4-[2-(2-cyanobutanoyloxy)ethylamino]-2-methyl-4-oxobutan-2-yl]-2,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl]-3-methylbutanoyl]amino]ethyl 2-cyanobutanoate

2-[[3-[4-[4-[2-(2-cyanobutanoyloxy)ethylamino]-2-methyl-4-oxobutan-2-yl]-2,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl]-3-methylbutanoyl]amino]ethyl 2-cyanobutanoate (PubChem CID 118193829) has the molecular formula C32H44N4O8 and a molecular weight of 612.72 g/mol. Its IUPAC name is 2-[[3-[4-[4-[2-(2-cyanobutanoyloxy)ethylamino]-2-methyl-4-oxobutan-2-yl]-2,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl]-3-methylbutanoyl]amino]ethyl 2-cyanobutanoate.

Molecular Properties

• Compound Name: 2-[[3-[4-[4-[2-(2-cyanobutanoyloxy)ethylamino]-2-methyl-4-oxobutan-2-yl]-2,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl]-3-methylbutanoyl]amino]ethyl 2-cyanobutanoate
• PubChem CID: 118193829
• Molecular Formula: C32H44N4O8
• Molecular Weight: 612.72 g/mol
• Exact Mass: 612.32
• IUPAC Name: 2-[[3-[4-[4-[2-(2-cyanobutanoyloxy)ethylamino]-2-methyl-4-oxobutan-2-yl]-2,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl]-3-methylbutanoyl]amino]ethyl 2-cyanobutanoate
• SMILES: CCC(C#N)C(=O)OCCNC(=O)CC(C)(C)C1=C(C)C(=O)C(C(C)(C)CC(=O)NCCOC(=O)C(C#N)CC)=C(C)C1=O
• InChI: InChI=1S/C32H44N4O8/c1-9-21(17-33)29(41)43-13-11-35-23(37)15-31(5,6)25-19(3)28(40)26(20(4)27(25)39)32(7,8)16-24(38)36-12-14-44-30(42)22(10-2)18-34/h21-22H,9-16H2,1-8H3,(H,35,37)(H,36,38)
• InChIKey: RDBSYHIELZTBEZ-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 192.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.72
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[4-[4-[2-(2-cyanobutanoyloxy)ethylamino]-2-methyl-4-oxobutan-2-yl]-2,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl]-3-methylbutanoyl]amino]ethyl 2-cyanobutanoate?

The IUPAC name of 2-[[3-[4-[4-[2-(2-cyanobutanoyloxy)ethylamino]-2-methyl-4-oxobutan-2-yl]-2,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl]-3-methylbutanoyl]amino]ethyl 2-cyanobutanoate (CID 118193829) is 2-[[3-[4-[4-[2-(2-cyanobutanoyloxy)ethylamino]-2-methyl-4-oxobutan-2-yl]-2,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl]-3-methylbutanoyl]amino]ethyl 2-cyanobutanoate.

What is the SMILES notation for 2-[[3-[4-[4-[2-(2-cyanobutanoyloxy)ethylamino]-2-methyl-4-oxobutan-2-yl]-2,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl]-3-methylbutanoyl]amino]ethyl 2-cyanobutanoate?

The canonical SMILES for 2-[[3-[4-[4-[2-(2-cyanobutanoyloxy)ethylamino]-2-methyl-4-oxobutan-2-yl]-2,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl]-3-methylbutanoyl]amino]ethyl 2-cyanobutanoate is CCC(C#N)C(=O)OCCNC(=O)CC(C)(C)C1=C(C)C(=O)C(C(C)(C)CC(=O)NCCOC(=O)C(C#N)CC)=C(C)C1=O.

What is the InChIKey of 2-[[3-[4-[4-[2-(2-cyanobutanoyloxy)ethylamino]-2-methyl-4-oxobutan-2-yl]-2,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl]-3-methylbutanoyl]amino]ethyl 2-cyanobutanoate?

The InChIKey is RDBSYHIELZTBEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N4O8/c1-9-21(17-33)29(41)43-13-11-35-23(37)15-31(5,6)25-19(3)28(40)26(20(4)27(25)39)32(7,8)16-24(38)36-12-14-44-30(42)22(10-2)18-34/h21-22H,9-16H2,1-8H3,(H,35,37)(H,36,38).

What are the key properties of 2-[[3-[4-[4-[2-(2-cyanobutanoyloxy)ethylamino]-2-methyl-4-oxobutan-2-yl]-2,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl]-3-methylbutanoyl]amino]ethyl 2-cyanobutanoate?

2-[[3-[4-[4-[2-(2-cyanobutanoyloxy)ethylamino]-2-methyl-4-oxobutan-2-yl]-2,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl]-3-methylbutanoyl]amino]ethyl 2-cyanobutanoate has a molecular weight of 612.72 g/mol, XLogP of 3.02, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[4-[4-[2-(2-cyanobutanoyloxy)ethylamino]-2-methyl-4-oxobutan-2-yl]-2,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl]-3-methylbutanoyl]amino]ethyl 2-cyanobutanoate is sourced from PubChem (CID 118193829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).