6-amino-2-[2,6-bis[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]hexanoylamino]hexanamide

C40H63N9O14 — CID 70794466

About 6-amino-2-[2,6-bis[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]hexanoylamino]hexanamide

6-amino-2-[2,6-bis[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]hexanoylamino]hexanamide (PubChem CID 70794466) has the molecular formula C40H63N9O14 and a molecular weight of 893.99 g/mol. Its IUPAC name is 6-amino-2-[2,6-bis[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]hexanoylamino]hexanamide.

Molecular Properties

• Compound Name: 6-amino-2-[2,6-bis[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]hexanoylamino]hexanamide
• PubChem CID: 70794466
• Molecular Formula: C40H63N9O14
• Molecular Weight: 893.99 g/mol
• Exact Mass: 893.45
• IUPAC Name: 6-amino-2-[2,6-bis[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]hexanoylamino]hexanamide
• SMILES: NCCCCC(NC(=O)C(CCCCNC(=O)CCOCCOCCNC(=O)CCN1C(=O)C=CC1=O)NC(=O)CCOCCOCCNC(=O)CCN1C(=O)C=CC1=O)C(N)=O
• InChI: InChI=1S/C40H63N9O14/c41-15-3-1-5-29(39(42)58)47-40(59)30(46-34(53)14-22-61-26-28-63-24-18-45-32(51)12-20-49-37(56)9-10-38(49)57)6-2-4-16-43-33(52)13-21-60-25-27-62-23-17-44-31(50)11-19-48-35(54)7-8-36(48)55/h7-10,29-30H,1-6,11-28,41H2,(H2,42,58)(H,43,52)(H,44,50)(H,45,51)(H,46,53)(H,47,59)
• InChIKey: PKALAONZIOJAQL-UHFFFAOYSA-N
• XLogP: -3.43
• TPSA: 326.29 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 37
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	893.99
LogP ≤ 5	-3.43
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

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 6-amino-2-[2,6-bis[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]hexanoylamino]hexanamide?

The IUPAC name of 6-amino-2-[2,6-bis[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]hexanoylamino]hexanamide (CID 70794466) is 6-amino-2-[2,6-bis[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]hexanoylamino]hexanamide.

What is the SMILES notation for 6-amino-2-[2,6-bis[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]hexanoylamino]hexanamide?

The canonical SMILES for 6-amino-2-[2,6-bis[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]hexanoylamino]hexanamide is NCCCCC(NC(=O)C(CCCCNC(=O)CCOCCOCCNC(=O)CCN1C(=O)C=CC1=O)NC(=O)CCOCCOCCNC(=O)CCN1C(=O)C=CC1=O)C(N)=O.

What is the InChIKey of 6-amino-2-[2,6-bis[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]hexanoylamino]hexanamide?

The InChIKey is PKALAONZIOJAQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H63N9O14/c41-15-3-1-5-29(39(42)58)47-40(59)30(46-34(53)14-22-61-26-28-63-24-18-45-32(51)12-20-49-37(56)9-10-38(49)57)6-2-4-16-43-33(52)13-21-60-25-27-62-23-17-44-31(50)11-19-48-35(54)7-8-36(48)55/h7-10,29-30H,1-6,11-28,41H2,(H2,42,58)(H,43,52)(H,44,50)(H,45,51)(H,46,53)(H,47,59).

What are the key properties of 6-amino-2-[2,6-bis[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]hexanoylamino]hexanamide?

6-amino-2-[2,6-bis[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]hexanoylamino]hexanamide has a molecular weight of 893.99 g/mol, XLogP of -3.43, 37 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[2,6-bis[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]hexanoylamino]hexanamide is sourced from PubChem (CID 70794466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).