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

C23H45N4O4P — CID 170223841

IUPACN-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-(pentanoylamino)propyl]hexanamide
SMILESCCCCCC(=O)NCC(CNC(=O)CCCC)OP(OCCC#N)N(C(C)C)C(C)C
InChIInChI=1S/C23H45N4O4P/c1-7-9-11-14-23(29)26-18-21(17-25-22(28)13-10-8-2)31-32(30-16-12-15-24)27(19(3)4)20(5)6/h19-21H,7-14,16-18H2,1-6H3,(H,25,28)(H,26,29)
InChIKeyGMWNNSUAIOQAIX-UHFFFAOYSA-N
MW472.61 g/mol
LogP4.65
Rot. Bonds19

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

N-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-(pentanoylamino)propyl]hexanamide (PubChem CID 170223841) has the molecular formula C23H45N4O4P and a molecular weight of 472.61 g/mol. Its IUPAC name is N-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-(pentanoylamino)propyl]hexanamide.

Molecular Properties

Compound NameN-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-(pentanoylamino)propyl]hexanamide
PubChem CID170223841
Molecular FormulaC23H45N4O4P
Molecular Weight472.61 g/mol
Exact Mass472.32
IUPAC NameN-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-(pentanoylamino)propyl]hexanamide
SMILESCCCCCC(=O)NCC(CNC(=O)CCCC)OP(OCCC#N)N(C(C)C)C(C)C
InChIInChI=1S/C23H45N4O4P/c1-7-9-11-14-23(29)26-18-21(17-25-22(28)13-10-8-2)31-32(30-16-12-15-24)27(19(3)4)20(5)6/h19-21H,7-14,16-18H2,1-6H3,(H,25,28)(H,26,29)
InChIKeyGMWNNSUAIOQAIX-UHFFFAOYSA-N
XLogP4.65
TPSA103.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.61
LogP ≤ 54.65
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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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-(pentanoylamino)propyl]hexanamide?
The IUPAC name of N-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-(pentanoylamino)propyl]hexanamide (CID 170223841) is N-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-(pentanoylamino)propyl]hexanamide.
What is the SMILES notation for N-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-(pentanoylamino)propyl]hexanamide?
The canonical SMILES for N-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-(pentanoylamino)propyl]hexanamide is CCCCCC(=O)NCC(CNC(=O)CCCC)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-(pentanoylamino)propyl]hexanamide?
The InChIKey is GMWNNSUAIOQAIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H45N4O4P/c1-7-9-11-14-23(29)26-18-21(17-25-22(28)13-10-8-2)31-32(30-16-12-15-24)27(19(3)4)20(5)6/h19-21H,7-14,16-18H2,1-6H3,(H,25,28)(H,26,29).
What are the key properties of N-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-(pentanoylamino)propyl]hexanamide?
N-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-(pentanoylamino)propyl]hexanamide has a molecular weight of 472.61 g/mol, XLogP of 4.65, 19 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-(pentanoylamino)propyl]hexanamide is sourced from PubChem (CID 170223841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).