[1,3-bis(5-deuteriopentanoylamino)propan-2-yloxy-[di(propan-2-yl)amino]phosphanyl] N-ethylmethanimidate

C22H45N4O4P — CID 159105967

IUPAC[1,3-bis(5-deuteriopentanoylamino)propan-2-yloxy-[di(propan-2-yl)amino]phosphanyl] N-ethylmethanimidate
SMILES[2H]CCCCC(=O)NCC(CNC(=O)CCCC[2H])OP(O/C=N\CC)N(C(C)C)C(C)C
InChIInChI=1S/C22H45N4O4P/c1-8-11-13-21(27)24-15-20(16-25-22(28)14-12-9-2)30-31(29-17-23-10-3)26(18(4)5)19(6)7/h17-20H,8-16H2,1-7H3,(H,24,27)(H,25,28)/b23-17-/i1D,2D
InChIKeyIVJOHHYLZFKRFU-GYWVQQKKSA-N
MW462.61 g/mol
LogP4.39
Rot. Bonds20

About [1,3-bis(5-deuteriopentanoylamino)propan-2-yloxy-[di(propan-2-yl)amino]phosphanyl] N-ethylmethanimidate

[1,3-bis(5-deuteriopentanoylamino)propan-2-yloxy-[di(propan-2-yl)amino]phosphanyl] N-ethylmethanimidate (PubChem CID 159105967) has the molecular formula C22H45N4O4P and a molecular weight of 462.61 g/mol. Its IUPAC name is [1,3-bis(5-deuteriopentanoylamino)propan-2-yloxy-[di(propan-2-yl)amino]phosphanyl] N-ethylmethanimidate.

Molecular Properties

Compound Name[1,3-bis(5-deuteriopentanoylamino)propan-2-yloxy-[di(propan-2-yl)amino]phosphanyl] N-ethylmethanimidate
PubChem CID159105967
Molecular FormulaC22H45N4O4P
Molecular Weight462.61 g/mol
Exact Mass462.33
IUPAC Name[1,3-bis(5-deuteriopentanoylamino)propan-2-yloxy-[di(propan-2-yl)amino]phosphanyl] N-ethylmethanimidate
SMILES[2H]CCCCC(=O)NCC(CNC(=O)CCCC[2H])OP(O/C=N\CC)N(C(C)C)C(C)C
InChIInChI=1S/C22H45N4O4P/c1-8-11-13-21(27)24-15-20(16-25-22(28)14-12-9-2)30-31(29-17-23-10-3)26(18(4)5)19(6)7/h17-20H,8-16H2,1-7H3,(H,24,27)(H,25,28)/b23-17-/i1D,2D
InChIKeyIVJOHHYLZFKRFU-GYWVQQKKSA-N
XLogP4.39
TPSA92.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.61
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1,3-bis(5-deuteriopentanoylamino)propan-2-yloxy-[di(propan-2-yl)amino]phosphanyl] N-ethylmethanimidate?
The IUPAC name of [1,3-bis(5-deuteriopentanoylamino)propan-2-yloxy-[di(propan-2-yl)amino]phosphanyl] N-ethylmethanimidate (CID 159105967) is [1,3-bis(5-deuteriopentanoylamino)propan-2-yloxy-[di(propan-2-yl)amino]phosphanyl] N-ethylmethanimidate.
What is the SMILES notation for [1,3-bis(5-deuteriopentanoylamino)propan-2-yloxy-[di(propan-2-yl)amino]phosphanyl] N-ethylmethanimidate?
The canonical SMILES for [1,3-bis(5-deuteriopentanoylamino)propan-2-yloxy-[di(propan-2-yl)amino]phosphanyl] N-ethylmethanimidate is [2H]CCCCC(=O)NCC(CNC(=O)CCCC[2H])OP(O/C=N\CC)N(C(C)C)C(C)C.
What is the InChIKey of [1,3-bis(5-deuteriopentanoylamino)propan-2-yloxy-[di(propan-2-yl)amino]phosphanyl] N-ethylmethanimidate?
The InChIKey is IVJOHHYLZFKRFU-GYWVQQKKSA-N. The full InChI is InChI=1S/C22H45N4O4P/c1-8-11-13-21(27)24-15-20(16-25-22(28)14-12-9-2)30-31(29-17-23-10-3)26(18(4)5)19(6)7/h17-20H,8-16H2,1-7H3,(H,24,27)(H,25,28)/b23-17-/i1D,2D.
What are the key properties of [1,3-bis(5-deuteriopentanoylamino)propan-2-yloxy-[di(propan-2-yl)amino]phosphanyl] N-ethylmethanimidate?
[1,3-bis(5-deuteriopentanoylamino)propan-2-yloxy-[di(propan-2-yl)amino]phosphanyl] N-ethylmethanimidate has a molecular weight of 462.61 g/mol, XLogP of 4.39, 20 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3-bis(5-deuteriopentanoylamino)propan-2-yloxy-[di(propan-2-yl)amino]phosphanyl] N-ethylmethanimidate is sourced from PubChem (CID 159105967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).