3-[2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-2-[[3-(4,4-diethoxybutylamino)-3-oxopropoxy]methyl]-3-propoxypropoxy]-N-(4,4-diethoxybutyl)propanamide

C39H77N4O11P — CID 142086082

About 3-[2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-2-[[3-(4,4-diethoxybutylamino)-3-oxopropoxy]methyl]-3-propoxypropoxy]-N-(4,4-diethoxybutyl)propanamide

3-[2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-2-[[3-(4,4-diethoxybutylamino)-3-oxopropoxy]methyl]-3-propoxypropoxy]-N-(4,4-diethoxybutyl)propanamide (PubChem CID 142086082) has the molecular formula C39H77N4O11P and a molecular weight of 809.04 g/mol. Its IUPAC name is 3-[2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-2-[[3-(4,4-diethoxybutylamino)-3-oxopropoxy]methyl]-3-propoxypropoxy]-N-(4,4-diethoxybutyl)propanamide.

Molecular Properties

• Compound Name: 3-[2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-2-[[3-(4,4-diethoxybutylamino)-3-oxopropoxy]methyl]-3-propoxypropoxy]-N-(4,4-diethoxybutyl)propanamide
• PubChem CID: 142086082
• Molecular Formula: C39H77N4O11P
• Molecular Weight: 809.04 g/mol
• Exact Mass: 808.53
• IUPAC Name: 3-[2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-2-[[3-(4,4-diethoxybutylamino)-3-oxopropoxy]methyl]-3-propoxypropoxy]-N-(4,4-diethoxybutyl)propanamide
• SMILES: CCCOCC(COCCC(=O)NCCCC(OCC)OCC)(COCCC(=O)NCCCC(OCC)OCC)COP(OCCC#N)N(C(C)C)C(C)C
• InChI: InChI=1S/C39H77N4O11P/c1-10-25-46-29-39(32-54-55(53-26-17-22-40)43(33(6)7)34(8)9,30-47-27-20-35(44)41-23-15-18-37(49-11-2)50-12-3)31-48-28-21-36(45)42-24-16-19-38(51-13-4)52-14-5/h33-34,37-38H,10-21,23-32H2,1-9H3,(H,41,44)(H,42,45)
• InChIKey: LMZSECBGDFIYMT-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 168.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 39
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	809.04
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-2-[[3-(4,4-diethoxybutylamino)-3-oxopropoxy]methyl]-3-propoxypropoxy]-N-(4,4-diethoxybutyl)propanamide?

The IUPAC name of 3-[2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-2-[[3-(4,4-diethoxybutylamino)-3-oxopropoxy]methyl]-3-propoxypropoxy]-N-(4,4-diethoxybutyl)propanamide (CID 142086082) is 3-[2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-2-[[3-(4,4-diethoxybutylamino)-3-oxopropoxy]methyl]-3-propoxypropoxy]-N-(4,4-diethoxybutyl)propanamide.

What is the SMILES notation for 3-[2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-2-[[3-(4,4-diethoxybutylamino)-3-oxopropoxy]methyl]-3-propoxypropoxy]-N-(4,4-diethoxybutyl)propanamide?

The canonical SMILES for 3-[2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-2-[[3-(4,4-diethoxybutylamino)-3-oxopropoxy]methyl]-3-propoxypropoxy]-N-(4,4-diethoxybutyl)propanamide is CCCOCC(COCCC(=O)NCCCC(OCC)OCC)(COCCC(=O)NCCCC(OCC)OCC)COP(OCCC#N)N(C(C)C)C(C)C.

What is the InChIKey of 3-[2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-2-[[3-(4,4-diethoxybutylamino)-3-oxopropoxy]methyl]-3-propoxypropoxy]-N-(4,4-diethoxybutyl)propanamide?

The InChIKey is LMZSECBGDFIYMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H77N4O11P/c1-10-25-46-29-39(32-54-55(53-26-17-22-40)43(33(6)7)34(8)9,30-47-27-20-35(44)41-23-15-18-37(49-11-2)50-12-3)31-48-28-21-36(45)42-24-16-19-38(51-13-4)52-14-5/h33-34,37-38H,10-21,23-32H2,1-9H3,(H,41,44)(H,42,45).

What are the key properties of 3-[2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-2-[[3-(4,4-diethoxybutylamino)-3-oxopropoxy]methyl]-3-propoxypropoxy]-N-(4,4-diethoxybutyl)propanamide?

3-[2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-2-[[3-(4,4-diethoxybutylamino)-3-oxopropoxy]methyl]-3-propoxypropoxy]-N-(4,4-diethoxybutyl)propanamide has a molecular weight of 809.04 g/mol, XLogP of 6.10, 39 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-2-[[3-(4,4-diethoxybutylamino)-3-oxopropoxy]methyl]-3-propoxypropoxy]-N-(4,4-diethoxybutyl)propanamide is sourced from PubChem (CID 142086082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).