2-[[4-[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2,2-dimethyl-3-oxopropoxy]-3,3-dimethylbutanoyl]amino]-3,3,5,5-tetramethylhept-6-ynamide

C28H44N4O6 — CID 176670521

About 2-[[4-[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2,2-dimethyl-3-oxopropoxy]-3,3-dimethylbutanoyl]amino]-3,3,5,5-tetramethylhept-6-ynamide

2-[[4-[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2,2-dimethyl-3-oxopropoxy]-3,3-dimethylbutanoyl]amino]-3,3,5,5-tetramethylhept-6-ynamide (PubChem CID 176670521) has the molecular formula C28H44N4O6 and a molecular weight of 532.68 g/mol. Its IUPAC name is 2-[[4-[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2,2-dimethyl-3-oxopropoxy]-3,3-dimethylbutanoyl]amino]-3,3,5,5-tetramethylhept-6-ynamide.

Molecular Properties

• Compound Name: 2-[[4-[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2,2-dimethyl-3-oxopropoxy]-3,3-dimethylbutanoyl]amino]-3,3,5,5-tetramethylhept-6-ynamide
• PubChem CID: 176670521
• Molecular Formula: C28H44N4O6
• Molecular Weight: 532.68 g/mol
• Exact Mass: 532.33
• IUPAC Name: 2-[[4-[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2,2-dimethyl-3-oxopropoxy]-3,3-dimethylbutanoyl]amino]-3,3,5,5-tetramethylhept-6-ynamide
• SMILES: C#CC(C)(C)CC(C)(C)C(NC(=O)CC(C)(C)COCC(C)(C)C(=O)NCCN1C(=O)C=CC1=O)C(N)=O
• InChI: InChI=1S/C28H44N4O6/c1-10-25(2,3)16-27(6,7)22(23(29)36)31-19(33)15-26(4,5)17-38-18-28(8,9)24(37)30-13-14-32-20(34)11-12-21(32)35/h1,11-12,22H,13-18H2,2-9H3,(H2,29,36)(H,30,37)(H,31,33)
• InChIKey: UJSITCDQSHHMSU-UHFFFAOYSA-N
• XLogP: 1.53
• TPSA: 147.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.68
LogP ≤ 5	1.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2,2-dimethyl-3-oxopropoxy]-3,3-dimethylbutanoyl]amino]-3,3,5,5-tetramethylhept-6-ynamide?

The IUPAC name of 2-[[4-[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2,2-dimethyl-3-oxopropoxy]-3,3-dimethylbutanoyl]amino]-3,3,5,5-tetramethylhept-6-ynamide (CID 176670521) is 2-[[4-[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2,2-dimethyl-3-oxopropoxy]-3,3-dimethylbutanoyl]amino]-3,3,5,5-tetramethylhept-6-ynamide.

What is the SMILES notation for 2-[[4-[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2,2-dimethyl-3-oxopropoxy]-3,3-dimethylbutanoyl]amino]-3,3,5,5-tetramethylhept-6-ynamide?

The canonical SMILES for 2-[[4-[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2,2-dimethyl-3-oxopropoxy]-3,3-dimethylbutanoyl]amino]-3,3,5,5-tetramethylhept-6-ynamide is C#CC(C)(C)CC(C)(C)C(NC(=O)CC(C)(C)COCC(C)(C)C(=O)NCCN1C(=O)C=CC1=O)C(N)=O.

What is the InChIKey of 2-[[4-[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2,2-dimethyl-3-oxopropoxy]-3,3-dimethylbutanoyl]amino]-3,3,5,5-tetramethylhept-6-ynamide?

The InChIKey is UJSITCDQSHHMSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N4O6/c1-10-25(2,3)16-27(6,7)22(23(29)36)31-19(33)15-26(4,5)17-38-18-28(8,9)24(37)30-13-14-32-20(34)11-12-21(32)35/h1,11-12,22H,13-18H2,2-9H3,(H2,29,36)(H,30,37)(H,31,33).

What are the key properties of 2-[[4-[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2,2-dimethyl-3-oxopropoxy]-3,3-dimethylbutanoyl]amino]-3,3,5,5-tetramethylhept-6-ynamide?

2-[[4-[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2,2-dimethyl-3-oxopropoxy]-3,3-dimethylbutanoyl]amino]-3,3,5,5-tetramethylhept-6-ynamide has a molecular weight of 532.68 g/mol, XLogP of 1.53, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2,2-dimethyl-3-oxopropoxy]-3,3-dimethylbutanoyl]amino]-3,3,5,5-tetramethylhept-6-ynamide is sourced from PubChem (CID 176670521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).