4-[3-[2-[2-[2-[3-[2-[2-[2-(2,6-diaminohexanoylamino)ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]-5-[[3-methyl-1-[[6-methyl-1-(methylamino)-5-oxoheptan-4-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

C43H82N8O14 — CID 171658531

About 4-[3-[2-[2-[2-[3-[2-[2-[2-(2,6-diaminohexanoylamino)ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]-5-[[3-methyl-1-[[6-methyl-1-(methylamino)-5-oxoheptan-4-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

4-[3-[2-[2-[2-[3-[2-[2-[2-(2,6-diaminohexanoylamino)ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]-5-[[3-methyl-1-[[6-methyl-1-(methylamino)-5-oxoheptan-4-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 171658531) has the molecular formula C43H82N8O14 and a molecular weight of 935.17 g/mol. Its IUPAC name is 4-[3-[2-[2-[2-[3-[2-[2-[2-(2,6-diaminohexanoylamino)ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]-5-[[3-methyl-1-[[6-methyl-1-(methylamino)-5-oxoheptan-4-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[3-[2-[2-[2-[3-[2-[2-[2-(2,6-diaminohexanoylamino)ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]-5-[[3-methyl-1-[[6-methyl-1-(methylamino)-5-oxoheptan-4-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 171658531
• Molecular Formula: C43H82N8O14
• Molecular Weight: 935.17 g/mol
• Exact Mass: 934.60
• IUPAC Name: 4-[3-[2-[2-[2-[3-[2-[2-[2-(2,6-diaminohexanoylamino)ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]-5-[[3-methyl-1-[[6-methyl-1-(methylamino)-5-oxoheptan-4-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CNCCCC(NC(=O)C(NC(=O)C(CCC(=O)O)NC(=O)CCOCCOCCOCCNC(=O)CCOCCOCCOCCNC(=O)C(N)CCCCN)C(C)C)C(=O)C(C)C
• InChI: InChI=1S/C43H82N8O14/c1-31(2)39(43(59)50-34(10-8-16-46-5)40(56)32(3)4)51-42(58)35(11-12-38(54)55)49-37(53)14-20-61-24-28-65-29-25-62-21-17-47-36(52)13-19-60-23-27-64-30-26-63-22-18-48-41(57)33(45)9-6-7-15-44/h31-35,39,46H,6-30,44-45H2,1-5H3,(H,47,52)(H,48,57)(H,49,53)(H,50,59)(H,51,58)(H,54,55)
• InChIKey: WBAVETAYCOXJAW-UHFFFAOYSA-N
• XLogP: -1.25
• TPSA: 319.32 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 44
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	935.17
LogP ≤ 5	-1.25
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[2-[2-[3-[2-[2-[2-(2,6-diaminohexanoylamino)ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]-5-[[3-methyl-1-[[6-methyl-1-(methylamino)-5-oxoheptan-4-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 4-[3-[2-[2-[2-[3-[2-[2-[2-(2,6-diaminohexanoylamino)ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]-5-[[3-methyl-1-[[6-methyl-1-(methylamino)-5-oxoheptan-4-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (CID 171658531) is 4-[3-[2-[2-[2-[3-[2-[2-[2-(2,6-diaminohexanoylamino)ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]-5-[[3-methyl-1-[[6-methyl-1-(methylamino)-5-oxoheptan-4-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 4-[3-[2-[2-[2-[3-[2-[2-[2-(2,6-diaminohexanoylamino)ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]-5-[[3-methyl-1-[[6-methyl-1-(methylamino)-5-oxoheptan-4-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for 4-[3-[2-[2-[2-[3-[2-[2-[2-(2,6-diaminohexanoylamino)ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]-5-[[3-methyl-1-[[6-methyl-1-(methylamino)-5-oxoheptan-4-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is CNCCCC(NC(=O)C(NC(=O)C(CCC(=O)O)NC(=O)CCOCCOCCOCCNC(=O)CCOCCOCCOCCNC(=O)C(N)CCCCN)C(C)C)C(=O)C(C)C.

What is the InChIKey of 4-[3-[2-[2-[2-[3-[2-[2-[2-(2,6-diaminohexanoylamino)ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]-5-[[3-methyl-1-[[6-methyl-1-(methylamino)-5-oxoheptan-4-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is WBAVETAYCOXJAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H82N8O14/c1-31(2)39(43(59)50-34(10-8-16-46-5)40(56)32(3)4)51-42(58)35(11-12-38(54)55)49-37(53)14-20-61-24-28-65-29-25-62-21-17-47-36(52)13-19-60-23-27-64-30-26-63-22-18-48-41(57)33(45)9-6-7-15-44/h31-35,39,46H,6-30,44-45H2,1-5H3,(H,47,52)(H,48,57)(H,49,53)(H,50,59)(H,51,58)(H,54,55).

What are the key properties of 4-[3-[2-[2-[2-[3-[2-[2-[2-(2,6-diaminohexanoylamino)ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]-5-[[3-methyl-1-[[6-methyl-1-(methylamino)-5-oxoheptan-4-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

4-[3-[2-[2-[2-[3-[2-[2-[2-(2,6-diaminohexanoylamino)ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]-5-[[3-methyl-1-[[6-methyl-1-(methylamino)-5-oxoheptan-4-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 935.17 g/mol, XLogP of -1.25, 44 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[2-[2-[2-[3-[2-[2-[2-(2,6-diaminohexanoylamino)ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]-5-[[3-methyl-1-[[6-methyl-1-(methylamino)-5-oxoheptan-4-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 171658531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).