2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[3-methoxy-1-[2-(2-methyl-3-oxopropyl)pyrrolidin-1-yl]-1-oxoheptan-4-yl]-N,3-dimethylbutanamide

C29H54N4O5 — CID 177036964

About 2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[3-methoxy-1-[2-(2-methyl-3-oxopropyl)pyrrolidin-1-yl]-1-oxoheptan-4-yl]-N,3-dimethylbutanamide

2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[3-methoxy-1-[2-(2-methyl-3-oxopropyl)pyrrolidin-1-yl]-1-oxoheptan-4-yl]-N,3-dimethylbutanamide (PubChem CID 177036964) has the molecular formula C29H54N4O5 and a molecular weight of 538.77 g/mol. Its IUPAC name is 2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[3-methoxy-1-[2-(2-methyl-3-oxopropyl)pyrrolidin-1-yl]-1-oxoheptan-4-yl]-N,3-dimethylbutanamide.

Molecular Properties

• Compound Name: 2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[3-methoxy-1-[2-(2-methyl-3-oxopropyl)pyrrolidin-1-yl]-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
• PubChem CID: 177036964
• Molecular Formula: C29H54N4O5
• Molecular Weight: 538.77 g/mol
• Exact Mass: 538.41
• IUPAC Name: 2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[3-methoxy-1-[2-(2-methyl-3-oxopropyl)pyrrolidin-1-yl]-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
• SMILES: CCCC(C(CC(=O)N1CCCC1CC(C)C=O)OC)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)C)C(C)C
• InChI: InChI=1S/C29H54N4O5/c1-11-13-23(24(38-10)17-25(35)33-15-12-14-22(33)16-21(6)18-34)32(9)29(37)26(19(2)3)30-28(36)27(20(4)5)31(7)8/h18-24,26-27H,11-17H2,1-10H3,(H,30,36)
• InChIKey: NNBGTIXVRITXQN-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 99.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.77
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[3-methoxy-1-[2-(2-methyl-3-oxopropyl)pyrrolidin-1-yl]-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?

The IUPAC name of 2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[3-methoxy-1-[2-(2-methyl-3-oxopropyl)pyrrolidin-1-yl]-1-oxoheptan-4-yl]-N,3-dimethylbutanamide (CID 177036964) is 2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[3-methoxy-1-[2-(2-methyl-3-oxopropyl)pyrrolidin-1-yl]-1-oxoheptan-4-yl]-N,3-dimethylbutanamide.

What is the SMILES notation for 2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[3-methoxy-1-[2-(2-methyl-3-oxopropyl)pyrrolidin-1-yl]-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?

The canonical SMILES for 2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[3-methoxy-1-[2-(2-methyl-3-oxopropyl)pyrrolidin-1-yl]-1-oxoheptan-4-yl]-N,3-dimethylbutanamide is CCCC(C(CC(=O)N1CCCC1CC(C)C=O)OC)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)C)C(C)C.

What is the InChIKey of 2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[3-methoxy-1-[2-(2-methyl-3-oxopropyl)pyrrolidin-1-yl]-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?

The InChIKey is NNBGTIXVRITXQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H54N4O5/c1-11-13-23(24(38-10)17-25(35)33-15-12-14-22(33)16-21(6)18-34)32(9)29(37)26(19(2)3)30-28(36)27(20(4)5)31(7)8/h18-24,26-27H,11-17H2,1-10H3,(H,30,36).

What are the key properties of 2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[3-methoxy-1-[2-(2-methyl-3-oxopropyl)pyrrolidin-1-yl]-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?

2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[3-methoxy-1-[2-(2-methyl-3-oxopropyl)pyrrolidin-1-yl]-1-oxoheptan-4-yl]-N,3-dimethylbutanamide has a molecular weight of 538.77 g/mol, XLogP of 2.96, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[3-methoxy-1-[2-(2-methyl-3-oxopropyl)pyrrolidin-1-yl]-1-oxoheptan-4-yl]-N,3-dimethylbutanamide is sourced from PubChem (CID 177036964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).