dodecan-4-yl formate;propane;tridecan-5-yl 8-[3-[[3,4-dioxo-2-(propan-2-ylamino)cyclobuten-1-yl]amino]propyl-octylamino]octanoate

C58H115N3O6 — CID 170755232

About dodecan-4-yl formate;propane;tridecan-5-yl 8-[3-[[3,4-dioxo-2-(propan-2-ylamino)cyclobuten-1-yl]amino]propyl-octylamino]octanoate

dodecan-4-yl formate;propane;tridecan-5-yl 8-[3-[[3,4-dioxo-2-(propan-2-ylamino)cyclobuten-1-yl]amino]propyl-octylamino]octanoate (PubChem CID 170755232) has the molecular formula C58H115N3O6 and a molecular weight of 950.57 g/mol. Its IUPAC name is dodecan-4-yl formate;propane;tridecan-5-yl 8-[3-[[3,4-dioxo-2-(propan-2-ylamino)cyclobuten-1-yl]amino]propyl-octylamino]octanoate.

Molecular Properties

• Compound Name: dodecan-4-yl formate;propane;tridecan-5-yl 8-[3-[[3,4-dioxo-2-(propan-2-ylamino)cyclobuten-1-yl]amino]propyl-octylamino]octanoate
• PubChem CID: 170755232
• Molecular Formula: C58H115N3O6
• Molecular Weight: 950.57 g/mol
• Exact Mass: 949.88
• IUPAC Name: dodecan-4-yl formate;propane;tridecan-5-yl 8-[3-[[3,4-dioxo-2-(propan-2-ylamino)cyclobuten-1-yl]amino]propyl-octylamino]octanoate
• SMILES: CCC.CCC.CCCCCCCCC(CCC)OC=O.CCCCCCCCC(CCCC)OC(=O)CCCCCCCN(CCCCCCCC)CCCNc1c(NC(C)C)c(=O)c1=O
• InChI: InChI=1S/C39H73N3O4.C13H26O2.2C3H8/c1-6-9-12-14-17-21-27-34(26-11-8-3)46-35(43)28-22-18-16-20-24-31-42(30-23-19-15-13-10-7-2)32-25-29-40-36-37(41-33(4)5)39(45)38(36)44;1-3-5-6-7-8-9-11-13(10-4-2)15-12-14;2*1-3-2/h33-34,40-41H,6-32H2,1-5H3;12-13H,3-11H2,1-2H3;2*3H2,1-2H3
• InChIKey: YGAUSZJPADOHJJ-UHFFFAOYSA-N
• XLogP: 16.67
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 44
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	950.57
LogP ≤ 5	16.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dodecan-4-yl formate;propane;tridecan-5-yl 8-[3-[[3,4-dioxo-2-(propan-2-ylamino)cyclobuten-1-yl]amino]propyl-octylamino]octanoate?

The IUPAC name of dodecan-4-yl formate;propane;tridecan-5-yl 8-[3-[[3,4-dioxo-2-(propan-2-ylamino)cyclobuten-1-yl]amino]propyl-octylamino]octanoate (CID 170755232) is dodecan-4-yl formate;propane;tridecan-5-yl 8-[3-[[3,4-dioxo-2-(propan-2-ylamino)cyclobuten-1-yl]amino]propyl-octylamino]octanoate.

What is the SMILES notation for dodecan-4-yl formate;propane;tridecan-5-yl 8-[3-[[3,4-dioxo-2-(propan-2-ylamino)cyclobuten-1-yl]amino]propyl-octylamino]octanoate?

The canonical SMILES for dodecan-4-yl formate;propane;tridecan-5-yl 8-[3-[[3,4-dioxo-2-(propan-2-ylamino)cyclobuten-1-yl]amino]propyl-octylamino]octanoate is CCC.CCC.CCCCCCCCC(CCC)OC=O.CCCCCCCCC(CCCC)OC(=O)CCCCCCCN(CCCCCCCC)CCCNc1c(NC(C)C)c(=O)c1=O.

What is the InChIKey of dodecan-4-yl formate;propane;tridecan-5-yl 8-[3-[[3,4-dioxo-2-(propan-2-ylamino)cyclobuten-1-yl]amino]propyl-octylamino]octanoate?

The InChIKey is YGAUSZJPADOHJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H73N3O4.C13H26O2.2C3H8/c1-6-9-12-14-17-21-27-34(26-11-8-3)46-35(43)28-22-18-16-20-24-31-42(30-23-19-15-13-10-7-2)32-25-29-40-36-37(41-33(4)5)39(45)38(36)44;1-3-5-6-7-8-9-11-13(10-4-2)15-12-14;2*1-3-2/h33-34,40-41H,6-32H2,1-5H3;12-13H,3-11H2,1-2H3;2*3H2,1-2H3.

What are the key properties of dodecan-4-yl formate;propane;tridecan-5-yl 8-[3-[[3,4-dioxo-2-(propan-2-ylamino)cyclobuten-1-yl]amino]propyl-octylamino]octanoate?

dodecan-4-yl formate;propane;tridecan-5-yl 8-[3-[[3,4-dioxo-2-(propan-2-ylamino)cyclobuten-1-yl]amino]propyl-octylamino]octanoate has a molecular weight of 950.57 g/mol, XLogP of 16.67, 44 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for dodecan-4-yl formate;propane;tridecan-5-yl 8-[3-[[3,4-dioxo-2-(propan-2-ylamino)cyclobuten-1-yl]amino]propyl-octylamino]octanoate is sourced from PubChem (CID 170755232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).