N-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-(2,2,4,4-tetramethylpentanoylamino)propyl]-2,2,4,4-tetramethylpentanamide

C30H59N4O4P — CID 135293025

IUPACN-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-(2,2,4,4-tetramethylpentanoylamino)propyl]-2,2,4,4-tetramethylpentanamide
SMILESCC(C)N(C(C)C)P(OCCC#N)OC(CNC(=O)C(C)(C)CC(C)(C)C)CNC(=O)C(C)(C)CC(C)(C)C
InChIInChI=1S/C30H59N4O4P/c1-22(2)34(23(3)4)39(37-17-15-16-31)38-24(18-32-25(35)29(11,12)20-27(5,6)7)19-33-26(36)30(13,14)21-28(8,9)10/h22-24H,15,17-21H2,1-14H3,(H,32,35)(H,33,36)
InChIKeyGEZPQEXNONYQHH-UHFFFAOYSA-N
MW570.80 g/mol
LogP6.80
Rot. Bonds16

About N-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-(2,2,4,4-tetramethylpentanoylamino)propyl]-2,2,4,4-tetramethylpentanamide

N-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-(2,2,4,4-tetramethylpentanoylamino)propyl]-2,2,4,4-tetramethylpentanamide (PubChem CID 135293025) has the molecular formula C30H59N4O4P and a molecular weight of 570.80 g/mol. Its IUPAC name is N-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-(2,2,4,4-tetramethylpentanoylamino)propyl]-2,2,4,4-tetramethylpentanamide.

Molecular Properties

Compound NameN-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-(2,2,4,4-tetramethylpentanoylamino)propyl]-2,2,4,4-tetramethylpentanamide
PubChem CID135293025
Molecular FormulaC30H59N4O4P
Molecular Weight570.80 g/mol
Exact Mass570.43
IUPAC NameN-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-(2,2,4,4-tetramethylpentanoylamino)propyl]-2,2,4,4-tetramethylpentanamide
SMILESCC(C)N(C(C)C)P(OCCC#N)OC(CNC(=O)C(C)(C)CC(C)(C)C)CNC(=O)C(C)(C)CC(C)(C)C
InChIInChI=1S/C30H59N4O4P/c1-22(2)34(23(3)4)39(37-17-15-16-31)38-24(18-32-25(35)29(11,12)20-27(5,6)7)19-33-26(36)30(13,14)21-28(8,9)10/h22-24H,15,17-21H2,1-14H3,(H,32,35)(H,33,36)
InChIKeyGEZPQEXNONYQHH-UHFFFAOYSA-N
XLogP6.80
TPSA103.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.80
LogP ≤ 56.80
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-(2,2,4,4-tetramethylpentanoylamino)propyl]-2,2,4,4-tetramethylpentanamide?
The IUPAC name of N-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-(2,2,4,4-tetramethylpentanoylamino)propyl]-2,2,4,4-tetramethylpentanamide (CID 135293025) is N-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-(2,2,4,4-tetramethylpentanoylamino)propyl]-2,2,4,4-tetramethylpentanamide.
What is the SMILES notation for N-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-(2,2,4,4-tetramethylpentanoylamino)propyl]-2,2,4,4-tetramethylpentanamide?
The canonical SMILES for N-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-(2,2,4,4-tetramethylpentanoylamino)propyl]-2,2,4,4-tetramethylpentanamide is CC(C)N(C(C)C)P(OCCC#N)OC(CNC(=O)C(C)(C)CC(C)(C)C)CNC(=O)C(C)(C)CC(C)(C)C.
What is the InChIKey of N-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-(2,2,4,4-tetramethylpentanoylamino)propyl]-2,2,4,4-tetramethylpentanamide?
The InChIKey is GEZPQEXNONYQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H59N4O4P/c1-22(2)34(23(3)4)39(37-17-15-16-31)38-24(18-32-25(35)29(11,12)20-27(5,6)7)19-33-26(36)30(13,14)21-28(8,9)10/h22-24H,15,17-21H2,1-14H3,(H,32,35)(H,33,36).
What are the key properties of N-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-(2,2,4,4-tetramethylpentanoylamino)propyl]-2,2,4,4-tetramethylpentanamide?
N-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-(2,2,4,4-tetramethylpentanoylamino)propyl]-2,2,4,4-tetramethylpentanamide has a molecular weight of 570.80 g/mol, XLogP of 6.80, 16 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-(2,2,4,4-tetramethylpentanoylamino)propyl]-2,2,4,4-tetramethylpentanamide is sourced from PubChem (CID 135293025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).