3-[2,6-bis[[4-[2-(2,6-diaminohexanoylamino)ethoxy]-4-oxobutanoyl]amino]hexanoyloxy]propyl (Z)-octadec-9-enoate

C51H94N8O12 — CID 167159563

About 3-[2,6-bis[[4-[2-(2,6-diaminohexanoylamino)ethoxy]-4-oxobutanoyl]amino]hexanoyloxy]propyl (Z)-octadec-9-enoate

3-[2,6-bis[[4-[2-(2,6-diaminohexanoylamino)ethoxy]-4-oxobutanoyl]amino]hexanoyloxy]propyl (Z)-octadec-9-enoate (PubChem CID 167159563) has the molecular formula C51H94N8O12 and a molecular weight of 1011.36 g/mol. Its IUPAC name is 3-[2,6-bis[[4-[2-(2,6-diaminohexanoylamino)ethoxy]-4-oxobutanoyl]amino]hexanoyloxy]propyl (Z)-octadec-9-enoate.

Molecular Properties

• Compound Name: 3-[2,6-bis[[4-[2-(2,6-diaminohexanoylamino)ethoxy]-4-oxobutanoyl]amino]hexanoyloxy]propyl (Z)-octadec-9-enoate
• PubChem CID: 167159563
• Molecular Formula: C51H94N8O12
• Molecular Weight: 1011.36 g/mol
• Exact Mass: 1010.70
• IUPAC Name: 3-[2,6-bis[[4-[2-(2,6-diaminohexanoylamino)ethoxy]-4-oxobutanoyl]amino]hexanoyloxy]propyl (Z)-octadec-9-enoate
• SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OCCCOC(=O)C(CCCCNC(=O)CCC(=O)OCCNC(=O)C(N)CCCCN)NC(=O)CCC(=O)OCCNC(=O)C(N)CCCCN
• InChI: InChI=1S/C51H94N8O12/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-27-46(62)68-37-23-38-71-51(67)43(59-45(61)29-31-48(64)70-40-36-58-50(66)42(55)25-18-21-33-53)26-19-22-34-56-44(60)28-30-47(63)69-39-35-57-49(65)41(54)24-17-20-32-52/h9-10,41-43H,2-8,11-40,52-55H2,1H3,(H,56,60)(H,57,65)(H,58,66)(H,59,61)/b10-9-
• InChIKey: WZEHMTWYLDNQOH-KTKRTIGZSA-N
• XLogP: 4.06
• TPSA: 325.68 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 48
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1011.36
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2,6-bis[[4-[2-(2,6-diaminohexanoylamino)ethoxy]-4-oxobutanoyl]amino]hexanoyloxy]propyl (Z)-octadec-9-enoate?

The IUPAC name of 3-[2,6-bis[[4-[2-(2,6-diaminohexanoylamino)ethoxy]-4-oxobutanoyl]amino]hexanoyloxy]propyl (Z)-octadec-9-enoate (CID 167159563) is 3-[2,6-bis[[4-[2-(2,6-diaminohexanoylamino)ethoxy]-4-oxobutanoyl]amino]hexanoyloxy]propyl (Z)-octadec-9-enoate.

What is the SMILES notation for 3-[2,6-bis[[4-[2-(2,6-diaminohexanoylamino)ethoxy]-4-oxobutanoyl]amino]hexanoyloxy]propyl (Z)-octadec-9-enoate?

The canonical SMILES for 3-[2,6-bis[[4-[2-(2,6-diaminohexanoylamino)ethoxy]-4-oxobutanoyl]amino]hexanoyloxy]propyl (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OCCCOC(=O)C(CCCCNC(=O)CCC(=O)OCCNC(=O)C(N)CCCCN)NC(=O)CCC(=O)OCCNC(=O)C(N)CCCCN.

What is the InChIKey of 3-[2,6-bis[[4-[2-(2,6-diaminohexanoylamino)ethoxy]-4-oxobutanoyl]amino]hexanoyloxy]propyl (Z)-octadec-9-enoate?

The InChIKey is WZEHMTWYLDNQOH-KTKRTIGZSA-N. The full InChI is InChI=1S/C51H94N8O12/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-27-46(62)68-37-23-38-71-51(67)43(59-45(61)29-31-48(64)70-40-36-58-50(66)42(55)25-18-21-33-53)26-19-22-34-56-44(60)28-30-47(63)69-39-35-57-49(65)41(54)24-17-20-32-52/h9-10,41-43H,2-8,11-40,52-55H2,1H3,(H,56,60)(H,57,65)(H,58,66)(H,59,61)/b10-9-.

What are the key properties of 3-[2,6-bis[[4-[2-(2,6-diaminohexanoylamino)ethoxy]-4-oxobutanoyl]amino]hexanoyloxy]propyl (Z)-octadec-9-enoate?

3-[2,6-bis[[4-[2-(2,6-diaminohexanoylamino)ethoxy]-4-oxobutanoyl]amino]hexanoyloxy]propyl (Z)-octadec-9-enoate has a molecular weight of 1011.36 g/mol, XLogP of 4.06, 48 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2,6-bis[[4-[2-(2,6-diaminohexanoylamino)ethoxy]-4-oxobutanoyl]amino]hexanoyloxy]propyl (Z)-octadec-9-enoate is sourced from PubChem (CID 167159563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).