N-[1-amino-6-[3-[4-[4-[3-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)propanoylamino]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxypropanoylamino]-1-oxohexan-2-yl]dodecanamide

C41H75N5O8 — CID 155356353

About N-[1-amino-6-[3-[4-[4-[3-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)propanoylamino]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxypropanoylamino]-1-oxohexan-2-yl]dodecanamide

N-[1-amino-6-[3-[4-[4-[3-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)propanoylamino]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxypropanoylamino]-1-oxohexan-2-yl]dodecanamide (PubChem CID 155356353) has the molecular formula C41H75N5O8 and a molecular weight of 766.08 g/mol. Its IUPAC name is N-[1-amino-6-[3-[4-[4-[3-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)propanoylamino]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxypropanoylamino]-1-oxohexan-2-yl]dodecanamide.

Molecular Properties

• Compound Name: N-[1-amino-6-[3-[4-[4-[3-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)propanoylamino]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxypropanoylamino]-1-oxohexan-2-yl]dodecanamide
• PubChem CID: 155356353
• Molecular Formula: C41H75N5O8
• Molecular Weight: 766.08 g/mol
• Exact Mass: 765.56
• IUPAC Name: N-[1-amino-6-[3-[4-[4-[3-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)propanoylamino]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxypropanoylamino]-1-oxohexan-2-yl]dodecanamide
• SMILES: CCCCCCCCCCCC(=O)NC(CCCCNC(=O)CCOC(C)(C)CCOC(C)(C)CCNC(=O)CCN1C(=O)CC(C(C)C)C1=O)C(N)=O
• InChI: InChI=1S/C41H75N5O8/c1-8-9-10-11-12-13-14-15-16-20-36(49)45-33(38(42)51)19-17-18-25-43-35(48)22-28-53-41(6,7)24-29-54-40(4,5)23-26-44-34(47)21-27-46-37(50)30-32(31(2)3)39(46)52/h31-33H,8-30H2,1-7H3,(H2,42,51)(H,43,48)(H,44,47)(H,45,49)
• InChIKey: SXYIHMLFIQXLNQ-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 186.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 32
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.08
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-amino-6-[3-[4-[4-[3-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)propanoylamino]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxypropanoylamino]-1-oxohexan-2-yl]dodecanamide?

The IUPAC name of N-[1-amino-6-[3-[4-[4-[3-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)propanoylamino]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxypropanoylamino]-1-oxohexan-2-yl]dodecanamide (CID 155356353) is N-[1-amino-6-[3-[4-[4-[3-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)propanoylamino]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxypropanoylamino]-1-oxohexan-2-yl]dodecanamide.

What is the SMILES notation for N-[1-amino-6-[3-[4-[4-[3-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)propanoylamino]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxypropanoylamino]-1-oxohexan-2-yl]dodecanamide?

The canonical SMILES for N-[1-amino-6-[3-[4-[4-[3-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)propanoylamino]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxypropanoylamino]-1-oxohexan-2-yl]dodecanamide is CCCCCCCCCCCC(=O)NC(CCCCNC(=O)CCOC(C)(C)CCOC(C)(C)CCNC(=O)CCN1C(=O)CC(C(C)C)C1=O)C(N)=O.

What is the InChIKey of N-[1-amino-6-[3-[4-[4-[3-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)propanoylamino]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxypropanoylamino]-1-oxohexan-2-yl]dodecanamide?

The InChIKey is SXYIHMLFIQXLNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H75N5O8/c1-8-9-10-11-12-13-14-15-16-20-36(49)45-33(38(42)51)19-17-18-25-43-35(48)22-28-53-41(6,7)24-29-54-40(4,5)23-26-44-34(47)21-27-46-37(50)30-32(31(2)3)39(46)52/h31-33H,8-30H2,1-7H3,(H2,42,51)(H,43,48)(H,44,47)(H,45,49).

What are the key properties of N-[1-amino-6-[3-[4-[4-[3-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)propanoylamino]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxypropanoylamino]-1-oxohexan-2-yl]dodecanamide?

N-[1-amino-6-[3-[4-[4-[3-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)propanoylamino]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxypropanoylamino]-1-oxohexan-2-yl]dodecanamide has a molecular weight of 766.08 g/mol, XLogP of 5.46, 32 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-amino-6-[3-[4-[4-[3-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)propanoylamino]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxypropanoylamino]-1-oxohexan-2-yl]dodecanamide is sourced from PubChem (CID 155356353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).