2,6-diamino-N-[6-[[5-[2,6-bis(2,6-diaminohexanoylamino)hexanoylamino]-6-[[3-[3-(2-ethyl-2-methylbutoxy)-3-methylbutoxy]-3-methylbutyl]amino]-6-oxohexyl]amino]-5-[(2,6-diamino-1-hydroxyhexyl)amino]-6-oxohexyl]hexanamide

C59H123N15O9 — CID 123542665

About 2,6-diamino-N-[6-[[5-[2,6-bis(2,6-diaminohexanoylamino)hexanoylamino]-6-[[3-[3-(2-ethyl-2-methylbutoxy)-3-methylbutoxy]-3-methylbutyl]amino]-6-oxohexyl]amino]-5-[(2,6-diamino-1-hydroxyhexyl)amino]-6-oxohexyl]hexanamide

2,6-diamino-N-[6-[[5-[2,6-bis(2,6-diaminohexanoylamino)hexanoylamino]-6-[[3-[3-(2-ethyl-2-methylbutoxy)-3-methylbutoxy]-3-methylbutyl]amino]-6-oxohexyl]amino]-5-[(2,6-diamino-1-hydroxyhexyl)amino]-6-oxohexyl]hexanamide (PubChem CID 123542665) has the molecular formula C59H123N15O9 and a molecular weight of 1186.73 g/mol. Its IUPAC name is 2,6-diamino-N-[6-[[5-[2,6-bis(2,6-diaminohexanoylamino)hexanoylamino]-6-[[3-[3-(2-ethyl-2-methylbutoxy)-3-methylbutoxy]-3-methylbutyl]amino]-6-oxohexyl]amino]-5-[(2,6-diamino-1-hydroxyhexyl)amino]-6-oxohexyl]hexanamide.

Molecular Properties

• Compound Name: 2,6-diamino-N-[6-[[5-[2,6-bis(2,6-diaminohexanoylamino)hexanoylamino]-6-[[3-[3-(2-ethyl-2-methylbutoxy)-3-methylbutoxy]-3-methylbutyl]amino]-6-oxohexyl]amino]-5-[(2,6-diamino-1-hydroxyhexyl)amino]-6-oxohexyl]hexanamide
• PubChem CID: 123542665
• Molecular Formula: C59H123N15O9
• Molecular Weight: 1186.73 g/mol
• Exact Mass: 1185.96
• IUPAC Name: 2,6-diamino-N-[6-[[5-[2,6-bis(2,6-diaminohexanoylamino)hexanoylamino]-6-[[3-[3-(2-ethyl-2-methylbutoxy)-3-methylbutoxy]-3-methylbutyl]amino]-6-oxohexyl]amino]-5-[(2,6-diamino-1-hydroxyhexyl)amino]-6-oxohexyl]hexanamide
• SMILES: CCC(C)(CC)COC(C)(C)CCOC(C)(C)CCNC(=O)C(CCCCNC(=O)C(CCCCNC(=O)C(N)CCCCN)NC(O)C(N)CCCCN)NC(=O)C(CCCCNC(=O)C(N)CCCCN)NC(=O)C(N)CCCCN
• InChI: InChI=1S/C59H123N15O9/c1-8-59(7,9-2)42-83-58(5,6)32-41-82-57(3,4)31-40-71-55(80)48(74-56(81)49(73-53(78)46(67)27-13-20-36-63)30-16-22-38-69-51(76)44(65)25-11-18-34-61)29-15-23-39-70-54(79)47(72-52(77)45(66)26-12-19-35-62)28-14-21-37-68-50(75)43(64)24-10-17-33-60/h43-49,52,72,77H,8-42,60-67H2,1-7H3,(H,68,75)(H,69,76)(H,70,79)(H,71,80)(H,73,78)(H,74,81)
• InChIKey: AQBVQCRMIBJUKR-UHFFFAOYSA-N
• XLogP: 1.23
• TPSA: 433.48 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 18
• Rotatable Bonds: 54
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1186.73
LogP ≤ 5	1.23
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,6-diamino-N-[6-[[5-[2,6-bis(2,6-diaminohexanoylamino)hexanoylamino]-6-[[3-[3-(2-ethyl-2-methylbutoxy)-3-methylbutoxy]-3-methylbutyl]amino]-6-oxohexyl]amino]-5-[(2,6-diamino-1-hydroxyhexyl)amino]-6-oxohexyl]hexanamide?

The IUPAC name of 2,6-diamino-N-[6-[[5-[2,6-bis(2,6-diaminohexanoylamino)hexanoylamino]-6-[[3-[3-(2-ethyl-2-methylbutoxy)-3-methylbutoxy]-3-methylbutyl]amino]-6-oxohexyl]amino]-5-[(2,6-diamino-1-hydroxyhexyl)amino]-6-oxohexyl]hexanamide (CID 123542665) is 2,6-diamino-N-[6-[[5-[2,6-bis(2,6-diaminohexanoylamino)hexanoylamino]-6-[[3-[3-(2-ethyl-2-methylbutoxy)-3-methylbutoxy]-3-methylbutyl]amino]-6-oxohexyl]amino]-5-[(2,6-diamino-1-hydroxyhexyl)amino]-6-oxohexyl]hexanamide.

What is the SMILES notation for 2,6-diamino-N-[6-[[5-[2,6-bis(2,6-diaminohexanoylamino)hexanoylamino]-6-[[3-[3-(2-ethyl-2-methylbutoxy)-3-methylbutoxy]-3-methylbutyl]amino]-6-oxohexyl]amino]-5-[(2,6-diamino-1-hydroxyhexyl)amino]-6-oxohexyl]hexanamide?

The canonical SMILES for 2,6-diamino-N-[6-[[5-[2,6-bis(2,6-diaminohexanoylamino)hexanoylamino]-6-[[3-[3-(2-ethyl-2-methylbutoxy)-3-methylbutoxy]-3-methylbutyl]amino]-6-oxohexyl]amino]-5-[(2,6-diamino-1-hydroxyhexyl)amino]-6-oxohexyl]hexanamide is CCC(C)(CC)COC(C)(C)CCOC(C)(C)CCNC(=O)C(CCCCNC(=O)C(CCCCNC(=O)C(N)CCCCN)NC(O)C(N)CCCCN)NC(=O)C(CCCCNC(=O)C(N)CCCCN)NC(=O)C(N)CCCCN.

What is the InChIKey of 2,6-diamino-N-[6-[[5-[2,6-bis(2,6-diaminohexanoylamino)hexanoylamino]-6-[[3-[3-(2-ethyl-2-methylbutoxy)-3-methylbutoxy]-3-methylbutyl]amino]-6-oxohexyl]amino]-5-[(2,6-diamino-1-hydroxyhexyl)amino]-6-oxohexyl]hexanamide?

The InChIKey is AQBVQCRMIBJUKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H123N15O9/c1-8-59(7,9-2)42-83-58(5,6)32-41-82-57(3,4)31-40-71-55(80)48(74-56(81)49(73-53(78)46(67)27-13-20-36-63)30-16-22-38-69-51(76)44(65)25-11-18-34-61)29-15-23-39-70-54(79)47(72-52(77)45(66)26-12-19-35-62)28-14-21-37-68-50(75)43(64)24-10-17-33-60/h43-49,52,72,77H,8-42,60-67H2,1-7H3,(H,68,75)(H,69,76)(H,70,79)(H,71,80)(H,73,78)(H,74,81).

What are the key properties of 2,6-diamino-N-[6-[[5-[2,6-bis(2,6-diaminohexanoylamino)hexanoylamino]-6-[[3-[3-(2-ethyl-2-methylbutoxy)-3-methylbutoxy]-3-methylbutyl]amino]-6-oxohexyl]amino]-5-[(2,6-diamino-1-hydroxyhexyl)amino]-6-oxohexyl]hexanamide?

2,6-diamino-N-[6-[[5-[2,6-bis(2,6-diaminohexanoylamino)hexanoylamino]-6-[[3-[3-(2-ethyl-2-methylbutoxy)-3-methylbutoxy]-3-methylbutyl]amino]-6-oxohexyl]amino]-5-[(2,6-diamino-1-hydroxyhexyl)amino]-6-oxohexyl]hexanamide has a molecular weight of 1186.73 g/mol, XLogP of 1.23, 54 rotatable bonds, 16 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-diamino-N-[6-[[5-[2,6-bis(2,6-diaminohexanoylamino)hexanoylamino]-6-[[3-[3-(2-ethyl-2-methylbutoxy)-3-methylbutoxy]-3-methylbutyl]amino]-6-oxohexyl]amino]-5-[(2,6-diamino-1-hydroxyhexyl)amino]-6-oxohexyl]hexanamide is sourced from PubChem (CID 123542665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).