N-[2-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxy-3-(2,2,4,4-tetramethylpentanoylamino)propyl]-2-ethyl-2,4,4-trimethylpentanamide

C29H60N3O4P — CID 145284347

IUPACN-[2-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxy-3-(2,2,4,4-tetramethylpentanoylamino)propyl]-2-ethyl-2,4,4-trimethylpentanamide
SMILESCCC(C)(CC(C)(C)C)C(=O)NCC(CNC(=O)C(C)(C)CC(C)(C)C)OP(OC)N(C(C)C)C(C)C
InChIInChI=1S/C29H60N3O4P/c1-16-29(14,20-27(9,10)11)25(34)31-18-23(36-37(35-15)32(21(2)3)22(4)5)17-30-24(33)28(12,13)19-26(6,7)8/h21-23H,16-20H2,1-15H3,(H,30,33)(H,31,34)
InChIKeyUXSQGXIJOXQCNH-UHFFFAOYSA-N
MW545.79 g/mol
LogP6.91
Rot. Bonds15

About N-[2-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxy-3-(2,2,4,4-tetramethylpentanoylamino)propyl]-2-ethyl-2,4,4-trimethylpentanamide

N-[2-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxy-3-(2,2,4,4-tetramethylpentanoylamino)propyl]-2-ethyl-2,4,4-trimethylpentanamide (PubChem CID 145284347) has the molecular formula C29H60N3O4P and a molecular weight of 545.79 g/mol. Its IUPAC name is N-[2-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxy-3-(2,2,4,4-tetramethylpentanoylamino)propyl]-2-ethyl-2,4,4-trimethylpentanamide.

Molecular Properties

Compound NameN-[2-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxy-3-(2,2,4,4-tetramethylpentanoylamino)propyl]-2-ethyl-2,4,4-trimethylpentanamide
PubChem CID145284347
Molecular FormulaC29H60N3O4P
Molecular Weight545.79 g/mol
Exact Mass545.43
IUPAC NameN-[2-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxy-3-(2,2,4,4-tetramethylpentanoylamino)propyl]-2-ethyl-2,4,4-trimethylpentanamide
SMILESCCC(C)(CC(C)(C)C)C(=O)NCC(CNC(=O)C(C)(C)CC(C)(C)C)OP(OC)N(C(C)C)C(C)C
InChIInChI=1S/C29H60N3O4P/c1-16-29(14,20-27(9,10)11)25(34)31-18-23(36-37(35-15)32(21(2)3)22(4)5)17-30-24(33)28(12,13)19-26(6,7)8/h21-23H,16-20H2,1-15H3,(H,30,33)(H,31,34)
InChIKeyUXSQGXIJOXQCNH-UHFFFAOYSA-N
XLogP6.91
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.79
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxy-3-(2,2,4,4-tetramethylpentanoylamino)propyl]-2-ethyl-2,4,4-trimethylpentanamide?
The IUPAC name of N-[2-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxy-3-(2,2,4,4-tetramethylpentanoylamino)propyl]-2-ethyl-2,4,4-trimethylpentanamide (CID 145284347) is N-[2-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxy-3-(2,2,4,4-tetramethylpentanoylamino)propyl]-2-ethyl-2,4,4-trimethylpentanamide.
What is the SMILES notation for N-[2-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxy-3-(2,2,4,4-tetramethylpentanoylamino)propyl]-2-ethyl-2,4,4-trimethylpentanamide?
The canonical SMILES for N-[2-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxy-3-(2,2,4,4-tetramethylpentanoylamino)propyl]-2-ethyl-2,4,4-trimethylpentanamide is CCC(C)(CC(C)(C)C)C(=O)NCC(CNC(=O)C(C)(C)CC(C)(C)C)OP(OC)N(C(C)C)C(C)C.
What is the InChIKey of N-[2-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxy-3-(2,2,4,4-tetramethylpentanoylamino)propyl]-2-ethyl-2,4,4-trimethylpentanamide?
The InChIKey is UXSQGXIJOXQCNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H60N3O4P/c1-16-29(14,20-27(9,10)11)25(34)31-18-23(36-37(35-15)32(21(2)3)22(4)5)17-30-24(33)28(12,13)19-26(6,7)8/h21-23H,16-20H2,1-15H3,(H,30,33)(H,31,34).
What are the key properties of N-[2-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxy-3-(2,2,4,4-tetramethylpentanoylamino)propyl]-2-ethyl-2,4,4-trimethylpentanamide?
N-[2-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxy-3-(2,2,4,4-tetramethylpentanoylamino)propyl]-2-ethyl-2,4,4-trimethylpentanamide has a molecular weight of 545.79 g/mol, XLogP of 6.91, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxy-3-(2,2,4,4-tetramethylpentanoylamino)propyl]-2-ethyl-2,4,4-trimethylpentanamide is sourced from PubChem (CID 145284347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).