2-[[2-[bis[5-(4,7-dioxooctoxy)-2-oxopentyl]amino]acetyl]amino]-N-octyl-N'-(2-propoxyethyl)butanediamide

C45H78N4O12 — CID 160803704

About 2-[[2-[bis[5-(4,7-dioxooctoxy)-2-oxopentyl]amino]acetyl]amino]-N-octyl-N'-(2-propoxyethyl)butanediamide

2-[[2-[bis[5-(4,7-dioxooctoxy)-2-oxopentyl]amino]acetyl]amino]-N-octyl-N'-(2-propoxyethyl)butanediamide (PubChem CID 160803704) has the molecular formula C45H78N4O12 and a molecular weight of 867.13 g/mol. Its IUPAC name is 2-[[2-[bis[5-(4,7-dioxooctoxy)-2-oxopentyl]amino]acetyl]amino]-N-octyl-N'-(2-propoxyethyl)butanediamide.

Molecular Properties

• Compound Name: 2-[[2-[bis[5-(4,7-dioxooctoxy)-2-oxopentyl]amino]acetyl]amino]-N-octyl-N'-(2-propoxyethyl)butanediamide
• PubChem CID: 160803704
• Molecular Formula: C45H78N4O12
• Molecular Weight: 867.13 g/mol
• Exact Mass: 866.56
• IUPAC Name: 2-[[2-[bis[5-(4,7-dioxooctoxy)-2-oxopentyl]amino]acetyl]amino]-N-octyl-N'-(2-propoxyethyl)butanediamide
• SMILES: CCCCCCCCNC(=O)C(CC(=O)NCCOCCC)NC(=O)CN(CC(=O)CCCOCCCC(=O)CCC(C)=O)CC(=O)CCCOCCCC(=O)CCC(C)=O
• InChI: InChI=1S/C45H78N4O12/c1-5-7-8-9-10-11-24-47-45(58)42(32-43(56)46-25-31-59-26-6-2)48-44(57)35-49(33-40(54)18-14-29-60-27-12-16-38(52)22-20-36(3)50)34-41(55)19-15-30-61-28-13-17-39(53)23-21-37(4)51/h42H,5-35H2,1-4H3,(H,46,56)(H,47,58)(H,48,57)
• InChIKey: CMTREMQJSHNEMN-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 220.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 44
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	867.13
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[bis[5-(4,7-dioxooctoxy)-2-oxopentyl]amino]acetyl]amino]-N-octyl-N'-(2-propoxyethyl)butanediamide?

The IUPAC name of 2-[[2-[bis[5-(4,7-dioxooctoxy)-2-oxopentyl]amino]acetyl]amino]-N-octyl-N'-(2-propoxyethyl)butanediamide (CID 160803704) is 2-[[2-[bis[5-(4,7-dioxooctoxy)-2-oxopentyl]amino]acetyl]amino]-N-octyl-N'-(2-propoxyethyl)butanediamide.

What is the SMILES notation for 2-[[2-[bis[5-(4,7-dioxooctoxy)-2-oxopentyl]amino]acetyl]amino]-N-octyl-N'-(2-propoxyethyl)butanediamide?

The canonical SMILES for 2-[[2-[bis[5-(4,7-dioxooctoxy)-2-oxopentyl]amino]acetyl]amino]-N-octyl-N'-(2-propoxyethyl)butanediamide is CCCCCCCCNC(=O)C(CC(=O)NCCOCCC)NC(=O)CN(CC(=O)CCCOCCCC(=O)CCC(C)=O)CC(=O)CCCOCCCC(=O)CCC(C)=O.

What is the InChIKey of 2-[[2-[bis[5-(4,7-dioxooctoxy)-2-oxopentyl]amino]acetyl]amino]-N-octyl-N'-(2-propoxyethyl)butanediamide?

The InChIKey is CMTREMQJSHNEMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H78N4O12/c1-5-7-8-9-10-11-24-47-45(58)42(32-43(56)46-25-31-59-26-6-2)48-44(57)35-49(33-40(54)18-14-29-60-27-12-16-38(52)22-20-36(3)50)34-41(55)19-15-30-61-28-13-17-39(53)23-21-37(4)51/h42H,5-35H2,1-4H3,(H,46,56)(H,47,58)(H,48,57).

What are the key properties of 2-[[2-[bis[5-(4,7-dioxooctoxy)-2-oxopentyl]amino]acetyl]amino]-N-octyl-N'-(2-propoxyethyl)butanediamide?

2-[[2-[bis[5-(4,7-dioxooctoxy)-2-oxopentyl]amino]acetyl]amino]-N-octyl-N'-(2-propoxyethyl)butanediamide has a molecular weight of 867.13 g/mol, XLogP of 4.35, 44 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[bis[5-(4,7-dioxooctoxy)-2-oxopentyl]amino]acetyl]amino]-N-octyl-N'-(2-propoxyethyl)butanediamide is sourced from PubChem (CID 160803704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).