2,6-diamino-N-[2-[2-[2-[3-[2-[2-[2-[3-[[6-amino-1-[[3-methyl-1-[[6-methyl-1-(methylamino)-5-oxoheptan-4-yl]amino]-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]hexanamide

C44H87N9O12 — CID 171658554

About 2,6-diamino-N-[2-[2-[2-[3-[2-[2-[2-[3-[[6-amino-1-[[3-methyl-1-[[6-methyl-1-(methylamino)-5-oxoheptan-4-yl]amino]-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]hexanamide

2,6-diamino-N-[2-[2-[2-[3-[2-[2-[2-[3-[[6-amino-1-[[3-methyl-1-[[6-methyl-1-(methylamino)-5-oxoheptan-4-yl]amino]-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]hexanamide (PubChem CID 171658554) has the molecular formula C44H87N9O12 and a molecular weight of 934.23 g/mol. Its IUPAC name is 2,6-diamino-N-[2-[2-[2-[3-[2-[2-[2-[3-[[6-amino-1-[[3-methyl-1-[[6-methyl-1-(methylamino)-5-oxoheptan-4-yl]amino]-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]hexanamide.

Molecular Properties

• Compound Name: 2,6-diamino-N-[2-[2-[2-[3-[2-[2-[2-[3-[[6-amino-1-[[3-methyl-1-[[6-methyl-1-(methylamino)-5-oxoheptan-4-yl]amino]-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]hexanamide
• PubChem CID: 171658554
• Molecular Formula: C44H87N9O12
• Molecular Weight: 934.23 g/mol
• Exact Mass: 933.65
• IUPAC Name: 2,6-diamino-N-[2-[2-[2-[3-[2-[2-[2-[3-[[6-amino-1-[[3-methyl-1-[[6-methyl-1-(methylamino)-5-oxoheptan-4-yl]amino]-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]hexanamide
• SMILES: CNCCCC(NC(=O)C(NC(=O)C(CCCCN)NC(=O)CCOCCOCCOCCNC(=O)CCOCCOCCOCCNC(=O)C(N)CCCCN)C(C)C)C(=O)C(C)C
• InChI: InChI=1S/C44H87N9O12/c1-33(2)40(44(59)52-36(13-10-18-48-5)41(56)34(3)4)53-43(58)37(12-7-9-17-46)51-39(55)15-22-61-26-30-65-31-27-62-23-19-49-38(54)14-21-60-25-29-64-32-28-63-24-20-50-42(57)35(47)11-6-8-16-45/h33-37,40,48H,6-32,45-47H2,1-5H3,(H,49,54)(H,50,57)(H,51,55)(H,52,59)(H,53,58)
• InChIKey: WPHOIKYXFZAPDP-UHFFFAOYSA-N
• XLogP: -0.98
• TPSA: 308.04 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 45
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	934.23
LogP ≤ 5	-0.98
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 2,6-diamino-N-[2-[2-[2-[3-[2-[2-[2-[3-[[6-amino-1-[[3-methyl-1-[[6-methyl-1-(methylamino)-5-oxoheptan-4-yl]amino]-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]hexanamide?

The IUPAC name of 2,6-diamino-N-[2-[2-[2-[3-[2-[2-[2-[3-[[6-amino-1-[[3-methyl-1-[[6-methyl-1-(methylamino)-5-oxoheptan-4-yl]amino]-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]hexanamide (CID 171658554) is 2,6-diamino-N-[2-[2-[2-[3-[2-[2-[2-[3-[[6-amino-1-[[3-methyl-1-[[6-methyl-1-(methylamino)-5-oxoheptan-4-yl]amino]-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]hexanamide.

What is the SMILES notation for 2,6-diamino-N-[2-[2-[2-[3-[2-[2-[2-[3-[[6-amino-1-[[3-methyl-1-[[6-methyl-1-(methylamino)-5-oxoheptan-4-yl]amino]-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]hexanamide?

The canonical SMILES for 2,6-diamino-N-[2-[2-[2-[3-[2-[2-[2-[3-[[6-amino-1-[[3-methyl-1-[[6-methyl-1-(methylamino)-5-oxoheptan-4-yl]amino]-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]hexanamide is CNCCCC(NC(=O)C(NC(=O)C(CCCCN)NC(=O)CCOCCOCCOCCNC(=O)CCOCCOCCOCCNC(=O)C(N)CCCCN)C(C)C)C(=O)C(C)C.

What is the InChIKey of 2,6-diamino-N-[2-[2-[2-[3-[2-[2-[2-[3-[[6-amino-1-[[3-methyl-1-[[6-methyl-1-(methylamino)-5-oxoheptan-4-yl]amino]-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]hexanamide?

The InChIKey is WPHOIKYXFZAPDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H87N9O12/c1-33(2)40(44(59)52-36(13-10-18-48-5)41(56)34(3)4)53-43(58)37(12-7-9-17-46)51-39(55)15-22-61-26-30-65-31-27-62-23-19-49-38(54)14-21-60-25-29-64-32-28-63-24-20-50-42(57)35(47)11-6-8-16-45/h33-37,40,48H,6-32,45-47H2,1-5H3,(H,49,54)(H,50,57)(H,51,55)(H,52,59)(H,53,58).

What are the key properties of 2,6-diamino-N-[2-[2-[2-[3-[2-[2-[2-[3-[[6-amino-1-[[3-methyl-1-[[6-methyl-1-(methylamino)-5-oxoheptan-4-yl]amino]-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]hexanamide?

2,6-diamino-N-[2-[2-[2-[3-[2-[2-[2-[3-[[6-amino-1-[[3-methyl-1-[[6-methyl-1-(methylamino)-5-oxoheptan-4-yl]amino]-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]hexanamide has a molecular weight of 934.23 g/mol, XLogP of -0.98, 45 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-diamino-N-[2-[2-[2-[3-[2-[2-[2-[3-[[6-amino-1-[[3-methyl-1-[[6-methyl-1-(methylamino)-5-oxoheptan-4-yl]amino]-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]hexanamide is sourced from PubChem (CID 171658554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).