2,6-diamino-N-[6-[[5-[2,6-bis(2,6-diaminohexanoylamino)hexanoylamino]-6-[2-[2-(2-ethyl-2-methylbutoxy)ethoxy]ethylamino]-6-oxohexyl]amino]-5-(2,6-diaminohexanoylamino)-6-oxohexyl]hexanamide

C53H109N15O9 — CID 147098057

About 2,6-diamino-N-[6-[[5-[2,6-bis(2,6-diaminohexanoylamino)hexanoylamino]-6-[2-[2-(2-ethyl-2-methylbutoxy)ethoxy]ethylamino]-6-oxohexyl]amino]-5-(2,6-diaminohexanoylamino)-6-oxohexyl]hexanamide

2,6-diamino-N-[6-[[5-[2,6-bis(2,6-diaminohexanoylamino)hexanoylamino]-6-[2-[2-(2-ethyl-2-methylbutoxy)ethoxy]ethylamino]-6-oxohexyl]amino]-5-(2,6-diaminohexanoylamino)-6-oxohexyl]hexanamide (PubChem CID 147098057) has the molecular formula C53H109N15O9 and a molecular weight of 1100.55 g/mol. Its IUPAC name is 2,6-diamino-N-[6-[[5-[2,6-bis(2,6-diaminohexanoylamino)hexanoylamino]-6-[2-[2-(2-ethyl-2-methylbutoxy)ethoxy]ethylamino]-6-oxohexyl]amino]-5-(2,6-diaminohexanoylamino)-6-oxohexyl]hexanamide.

Molecular Properties

• Compound Name: 2,6-diamino-N-[6-[[5-[2,6-bis(2,6-diaminohexanoylamino)hexanoylamino]-6-[2-[2-(2-ethyl-2-methylbutoxy)ethoxy]ethylamino]-6-oxohexyl]amino]-5-(2,6-diaminohexanoylamino)-6-oxohexyl]hexanamide
• PubChem CID: 147098057
• Molecular Formula: C53H109N15O9
• Molecular Weight: 1100.55 g/mol
• Exact Mass: 1099.85
• IUPAC Name: 2,6-diamino-N-[6-[[5-[2,6-bis(2,6-diaminohexanoylamino)hexanoylamino]-6-[2-[2-(2-ethyl-2-methylbutoxy)ethoxy]ethylamino]-6-oxohexyl]amino]-5-(2,6-diaminohexanoylamino)-6-oxohexyl]hexanamide
• SMILES: CCC(C)(CC)COCCOCCNC(=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/C53H109N15O9/c1-4-53(3,5-2)38-77-37-36-76-35-34-65-51(74)44(68-52(75)45(67-49(72)42(61)23-9-16-30-57)26-12-18-32-63-47(70)40(59)21-7-14-28-55)25-11-19-33-64-50(73)43(66-48(71)41(60)22-8-15-29-56)24-10-17-31-62-46(69)39(58)20-6-13-27-54/h39-45H,4-38,54-61H2,1-3H3,(H,62,69)(H,63,70)(H,64,73)(H,65,74)(H,66,71)(H,67,72)(H,68,75)
• InChIKey: BKCPQXDIFDHWCB-UHFFFAOYSA-N
• XLogP: -0.90
• TPSA: 430.32 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 17
• Rotatable Bonds: 51
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1100.55
LogP ≤ 5	-0.90
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	17

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-[6-[[5-[2,6-bis(2,6-diaminohexanoylamino)hexanoylamino]-6-[2-[2-(2-ethyl-2-methylbutoxy)ethoxy]ethylamino]-6-oxohexyl]amino]-5-(2,6-diaminohexanoylamino)-6-oxohexyl]hexanamide?

The IUPAC name of 2,6-diamino-N-[6-[[5-[2,6-bis(2,6-diaminohexanoylamino)hexanoylamino]-6-[2-[2-(2-ethyl-2-methylbutoxy)ethoxy]ethylamino]-6-oxohexyl]amino]-5-(2,6-diaminohexanoylamino)-6-oxohexyl]hexanamide (CID 147098057) is 2,6-diamino-N-[6-[[5-[2,6-bis(2,6-diaminohexanoylamino)hexanoylamino]-6-[2-[2-(2-ethyl-2-methylbutoxy)ethoxy]ethylamino]-6-oxohexyl]amino]-5-(2,6-diaminohexanoylamino)-6-oxohexyl]hexanamide.

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

The canonical SMILES for 2,6-diamino-N-[6-[[5-[2,6-bis(2,6-diaminohexanoylamino)hexanoylamino]-6-[2-[2-(2-ethyl-2-methylbutoxy)ethoxy]ethylamino]-6-oxohexyl]amino]-5-(2,6-diaminohexanoylamino)-6-oxohexyl]hexanamide is CCC(C)(CC)COCCOCCNC(=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-[2-[2-(2-ethyl-2-methylbutoxy)ethoxy]ethylamino]-6-oxohexyl]amino]-5-(2,6-diaminohexanoylamino)-6-oxohexyl]hexanamide?

The InChIKey is BKCPQXDIFDHWCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H109N15O9/c1-4-53(3,5-2)38-77-37-36-76-35-34-65-51(74)44(68-52(75)45(67-49(72)42(61)23-9-16-30-57)26-12-18-32-63-47(70)40(59)21-7-14-28-55)25-11-19-33-64-50(73)43(66-48(71)41(60)22-8-15-29-56)24-10-17-31-62-46(69)39(58)20-6-13-27-54/h39-45H,4-38,54-61H2,1-3H3,(H,62,69)(H,63,70)(H,64,73)(H,65,74)(H,66,71)(H,67,72)(H,68,75).

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

2,6-diamino-N-[6-[[5-[2,6-bis(2,6-diaminohexanoylamino)hexanoylamino]-6-[2-[2-(2-ethyl-2-methylbutoxy)ethoxy]ethylamino]-6-oxohexyl]amino]-5-(2,6-diaminohexanoylamino)-6-oxohexyl]hexanamide has a molecular weight of 1100.55 g/mol, XLogP of -0.90, 51 rotatable bonds, 15 hydrogen bond donors, and 17 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-[2-[2-(2-ethyl-2-methylbutoxy)ethoxy]ethylamino]-6-oxohexyl]amino]-5-(2,6-diaminohexanoylamino)-6-oxohexyl]hexanamide is sourced from PubChem (CID 147098057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).