N-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-(icosanoylamino)propyl]icosanamide

C52H103N4O4P — CID 164929631

IUPACN-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-(icosanoylamino)propyl]icosanamide
SMILESCCCCCCCCCCCCCCCCCCCC(=O)NCC(CNC(=O)CCCCCCCCCCCCCCCCCCC)OP(OCCC#N)N(C(C)C)C(C)C
InChIInChI=1S/C52H103N4O4P/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-42-51(57)54-46-50(60-61(59-45-41-44-53)56(48(3)4)49(5)6)47-55-52(58)43-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h48-50H,7-43,45-47H2,1-6H3,(H,54,57)(H,55,58)
InChIKeyDWKGUGJCNDBKBX-UHFFFAOYSA-N
MW879.39 g/mol
LogP15.96
Rot. Bonds48

About N-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-(icosanoylamino)propyl]icosanamide

N-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-(icosanoylamino)propyl]icosanamide (PubChem CID 164929631) has the molecular formula C52H103N4O4P and a molecular weight of 879.39 g/mol. Its IUPAC name is N-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-(icosanoylamino)propyl]icosanamide.

Molecular Properties

Compound NameN-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-(icosanoylamino)propyl]icosanamide
PubChem CID164929631
Molecular FormulaC52H103N4O4P
Molecular Weight879.39 g/mol
Exact Mass878.77
IUPAC NameN-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-(icosanoylamino)propyl]icosanamide
SMILESCCCCCCCCCCCCCCCCCCCC(=O)NCC(CNC(=O)CCCCCCCCCCCCCCCCCCC)OP(OCCC#N)N(C(C)C)C(C)C
InChIInChI=1S/C52H103N4O4P/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-42-51(57)54-46-50(60-61(59-45-41-44-53)56(48(3)4)49(5)6)47-55-52(58)43-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h48-50H,7-43,45-47H2,1-6H3,(H,54,57)(H,55,58)
InChIKeyDWKGUGJCNDBKBX-UHFFFAOYSA-N
XLogP15.96
TPSA103.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds48
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.39
LogP ≤ 515.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

diethyl 5-[[3-[[3,5-bis(ethoxycarbonyl)benzoyl]amino]-2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]carbamoyl]benzene-1,3-dicarboxylate
CID 10169536
N-[(1S)-2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethyl]hexacosanamide
CID 10865930
[1-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(octadecanoylamino)octadecan-3-yl] benzoate
CID 10930934
N-[2-[2-cyanoethyl-[di(propan-2-yl)amino]-dihydroxy-λ5-phosphanyl]oxy-3-hydroxypropyl]hexadecanamide
CID 152768133
[(4R,5S,6R)-6-[6-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropylamino]-6-oxohexoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate
CID 159258042
3-[2,2-dioctadecylicosoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 102131459
3-[[di(propan-2-yl)amino]-[(3S)-1-[(Z)-octadec-9-enoyl]pyrrolidin-3-yl]oxyphosphanyl]oxypropanenitrile
CID 166590703
N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-N'-[3-ethyl-6-(methylamino)-6-oxohexan-3-yl]pentanediamide
CID 156733354
N-(4-cyanobutyl)octanamide
CID 63284822
N-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]-2-methylprop-2-enamide
CID 56960783
3-[[di(propan-2-yl)amino]-(2-ethylsulfonylethoxy)phosphanyl]oxypropanenitrile
CID 76660393
N-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(2,2,4,4-tetramethylpentanoylamino)ethyl]-2,2,4,4-tetramethylpentanamide
CID 135293031

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-(icosanoylamino)propyl]icosanamide?
The IUPAC name of N-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-(icosanoylamino)propyl]icosanamide (CID 164929631) is N-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-(icosanoylamino)propyl]icosanamide.
What is the SMILES notation for N-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-(icosanoylamino)propyl]icosanamide?
The canonical SMILES for N-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-(icosanoylamino)propyl]icosanamide is CCCCCCCCCCCCCCCCCCCC(=O)NCC(CNC(=O)CCCCCCCCCCCCCCCCCCC)OP(OCCC#N)N(C(C)C)C(C)C.
What is the InChIKey of N-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-(icosanoylamino)propyl]icosanamide?
The InChIKey is DWKGUGJCNDBKBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H103N4O4P/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-42-51(57)54-46-50(60-61(59-45-41-44-53)56(48(3)4)49(5)6)47-55-52(58)43-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h48-50H,7-43,45-47H2,1-6H3,(H,54,57)(H,55,58).
What are the key properties of N-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-(icosanoylamino)propyl]icosanamide?
N-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-(icosanoylamino)propyl]icosanamide has a molecular weight of 879.39 g/mol, XLogP of 15.96, 48 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-(icosanoylamino)propyl]icosanamide is sourced from PubChem (CID 164929631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).