16-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylcarbamoylamino]hexadecyl acetate

C34H67N4O5P — CID 170630683

IUPAC16-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylcarbamoylamino]hexadecyl acetate
SMILESCC(=O)OCCCCCCCCCCCCCCCCNC(=O)NCCCCCCOP(OCCC#N)N(C(C)C)C(C)C
InChIInChI=1S/C34H67N4O5P/c1-31(2)38(32(3)4)44(43-30-24-25-35)42-29-23-19-17-21-27-37-34(40)36-26-20-16-14-12-10-8-6-7-9-11-13-15-18-22-28-41-33(5)39/h31-32H,6-24,26-30H2,1-5H3,(H2,36,37,40)
InChIKeyCMOCYUQVUBZLFH-UHFFFAOYSA-N
MW642.91 g/mol
LogP9.16
Rot. Bonds31

About 16-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylcarbamoylamino]hexadecyl acetate

16-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylcarbamoylamino]hexadecyl acetate (PubChem CID 170630683) has the molecular formula C34H67N4O5P and a molecular weight of 642.91 g/mol. Its IUPAC name is 16-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylcarbamoylamino]hexadecyl acetate.

Molecular Properties

Compound Name16-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylcarbamoylamino]hexadecyl acetate
PubChem CID170630683
Molecular FormulaC34H67N4O5P
Molecular Weight642.91 g/mol
Exact Mass642.48
IUPAC Name16-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylcarbamoylamino]hexadecyl acetate
SMILESCC(=O)OCCCCCCCCCCCCCCCCNC(=O)NCCCCCCOP(OCCC#N)N(C(C)C)C(C)C
InChIInChI=1S/C34H67N4O5P/c1-31(2)38(32(3)4)44(43-30-24-25-35)42-29-23-19-17-21-27-37-34(40)36-26-20-16-14-12-10-8-6-7-9-11-13-15-18-22-28-41-33(5)39/h31-32H,6-24,26-30H2,1-5H3,(H2,36,37,40)
InChIKeyCMOCYUQVUBZLFH-UHFFFAOYSA-N
XLogP9.16
TPSA112.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds31
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.91
LogP ≤ 59.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 16-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylcarbamoylamino]hexadecyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[15-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylcarbamoylamino]pentadecoxy]oxan-2-yl]methyl acetate
CID 170630548
2-bromo-N-[5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypentyl]-2-methylpropanamide
CID 132523788
N-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]-2-methylprop-2-enamide
CID 56960783
3-[butoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 46852394
N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-N'-[3-ethyl-6-(methylamino)-6-oxohexan-3-yl]pentanediamide
CID 156733354
9-bicyclo[6.1.0]non-4-ynylmethyl N-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]carbamate
CID 122431940
N-[2-[2-[2-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyethoxy]ethoxy]ethoxy]ethyl]-2,2,2-trifluoroacetamide
CID 88925286
N-[6-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxyhexyl]-2,2,2-trifluoroacetamide
CID 54183086
4-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxybutylcarbamic acid
CID 91475928
3-[[di(propan-2-yl)amino]-(2-ethylsulfonylethoxy)phosphanyl]oxypropanenitrile
CID 76660393
3-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxypropanenitrile;methylhydrazine
CID 170783738
[3-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylcarbamoyl]-2-oxochromen-7-yl] 2,2-dimethylpropanoate
CID 102464746

Frequently Asked Questions

What is the IUPAC name of 16-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylcarbamoylamino]hexadecyl acetate?
The IUPAC name of 16-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylcarbamoylamino]hexadecyl acetate (CID 170630683) is 16-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylcarbamoylamino]hexadecyl acetate.
What is the SMILES notation for 16-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylcarbamoylamino]hexadecyl acetate?
The canonical SMILES for 16-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylcarbamoylamino]hexadecyl acetate is CC(=O)OCCCCCCCCCCCCCCCCNC(=O)NCCCCCCOP(OCCC#N)N(C(C)C)C(C)C.
What is the InChIKey of 16-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylcarbamoylamino]hexadecyl acetate?
The InChIKey is CMOCYUQVUBZLFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H67N4O5P/c1-31(2)38(32(3)4)44(43-30-24-25-35)42-29-23-19-17-21-27-37-34(40)36-26-20-16-14-12-10-8-6-7-9-11-13-15-18-22-28-41-33(5)39/h31-32H,6-24,26-30H2,1-5H3,(H2,36,37,40).
What are the key properties of 16-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylcarbamoylamino]hexadecyl acetate?
16-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylcarbamoylamino]hexadecyl acetate has a molecular weight of 642.91 g/mol, XLogP of 9.16, 31 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylcarbamoylamino]hexadecyl acetate is sourced from PubChem (CID 170630683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).