(2S)-3-[6-[(2S)-3-(diethylamino)-2-diphenylphosphoryl-3-oxopropyl]-2-pyridinyl]-2-diphenylphosphoryl-N,N-diethylpropanamide

C43H49N3O4P2 — CID 139139253

IUPAC(2S)-3-[6-[(2S)-3-(diethylamino)-2-diphenylphosphoryl-3-oxopropyl]-2-pyridinyl]-2-diphenylphosphoryl-N,N-diethylpropanamide
SMILESCCN(CC)C(=O)[C@H](Cc1cccc(C[C@@H](C(=O)N(CC)CC)P(=O)(c2ccccc2)c2ccccc2)n1)P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C43H49N3O4P2/c1-5-45(6-2)42(47)40(51(49,36-24-13-9-14-25-36)37-26-15-10-16-27-37)32-34-22-21-23-35(44-34)33-41(43(48)46(7-3)8-4)52(50,38-28-17-11-18-29-38)39-30-19-12-20-31-39/h9-31,40-41H,5-8,32-33H2,1-4H3/t40-,41-/m0/s1
InChIKeyPTIMYKMCFIPUGK-YATWDLPUSA-N
MW733.83 g/mol
LogP6.67
Rot. Bonds16

About (2S)-3-[6-[(2S)-3-(diethylamino)-2-diphenylphosphoryl-3-oxopropyl]-2-pyridinyl]-2-diphenylphosphoryl-N,N-diethylpropanamide

(2S)-3-[6-[(2S)-3-(diethylamino)-2-diphenylphosphoryl-3-oxopropyl]-2-pyridinyl]-2-diphenylphosphoryl-N,N-diethylpropanamide (PubChem CID 139139253) has the molecular formula C43H49N3O4P2 and a molecular weight of 733.83 g/mol. Its IUPAC name is (2S)-3-[6-[(2S)-3-(diethylamino)-2-diphenylphosphoryl-3-oxopropyl]-2-pyridinyl]-2-diphenylphosphoryl-N,N-diethylpropanamide.

Molecular Properties

Compound Name(2S)-3-[6-[(2S)-3-(diethylamino)-2-diphenylphosphoryl-3-oxopropyl]-2-pyridinyl]-2-diphenylphosphoryl-N,N-diethylpropanamide
PubChem CID139139253
Molecular FormulaC43H49N3O4P2
Molecular Weight733.83 g/mol
Exact Mass733.32
IUPAC Name(2S)-3-[6-[(2S)-3-(diethylamino)-2-diphenylphosphoryl-3-oxopropyl]-2-pyridinyl]-2-diphenylphosphoryl-N,N-diethylpropanamide
SMILESCCN(CC)C(=O)[C@H](Cc1cccc(C[C@@H](C(=O)N(CC)CC)P(=O)(c2ccccc2)c2ccccc2)n1)P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C43H49N3O4P2/c1-5-45(6-2)42(47)40(51(49,36-24-13-9-14-25-36)37-26-15-10-16-27-37)32-34-22-21-23-35(44-34)33-41(43(48)46(7-3)8-4)52(50,38-28-17-11-18-29-38)39-30-19-12-20-31-39/h9-31,40-41H,5-8,32-33H2,1-4H3/t40-,41-/m0/s1
InChIKeyPTIMYKMCFIPUGK-YATWDLPUSA-N
XLogP6.67
TPSA87.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.83
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-diphenylphosphoryl-N,N-diethyl-2-phenylacetamide
CID 14897370
(2S)-2-[6-[(1R)-2-(diethylamino)-1-diphenylphosphoryl-2-oxoethyl]-1-oxidopyridin-1-ium-2-yl]-2-diphenylphosphoryl-N,N-diethylacetamide;praseodymium(3+);trinitrate
CID 139139258
2-diphenylphosphinothioyl-N,N-diethylpropanamide
CID 2828065
(2R)-N,N-diethyl-2-hydroxy-2-phenylacetamide
CID 86310460
ethyl 2-diphenylphosphorylbutanoate
CID 3289808
N,N-diethyl-2-hydroxy-3-phenylpropanamide
CID 102481935
N,N-diethyl-2-naphthalen-1-ylpropanamide
CID 15100949
2-deuterio-N,N-diethyl-2-hydroxy-2-phenylacetamide
CID 90474492
2-deuterio-N,N-diethyl-3-hydroxy-2-methyl-4-phenylpentanamide
CID 101250349
2-diphenylphosphoryl-N,N-diethyl-2-(triphenyl-lambda5-phosphanylidene)acetamide
CID 14169460
2-amino-N-ethyl-3-phenyl-N-(pyridin-2-ylmethyl)propanamide;dihydrochloride
CID 119885181
4-diphenylphosphorylpentan-2-one
CID 13202508

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[6-[(2S)-3-(diethylamino)-2-diphenylphosphoryl-3-oxopropyl]-2-pyridinyl]-2-diphenylphosphoryl-N,N-diethylpropanamide?
The IUPAC name of (2S)-3-[6-[(2S)-3-(diethylamino)-2-diphenylphosphoryl-3-oxopropyl]-2-pyridinyl]-2-diphenylphosphoryl-N,N-diethylpropanamide (CID 139139253) is (2S)-3-[6-[(2S)-3-(diethylamino)-2-diphenylphosphoryl-3-oxopropyl]-2-pyridinyl]-2-diphenylphosphoryl-N,N-diethylpropanamide.
What is the SMILES notation for (2S)-3-[6-[(2S)-3-(diethylamino)-2-diphenylphosphoryl-3-oxopropyl]-2-pyridinyl]-2-diphenylphosphoryl-N,N-diethylpropanamide?
The canonical SMILES for (2S)-3-[6-[(2S)-3-(diethylamino)-2-diphenylphosphoryl-3-oxopropyl]-2-pyridinyl]-2-diphenylphosphoryl-N,N-diethylpropanamide is CCN(CC)C(=O)[C@H](Cc1cccc(C[C@@H](C(=O)N(CC)CC)P(=O)(c2ccccc2)c2ccccc2)n1)P(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of (2S)-3-[6-[(2S)-3-(diethylamino)-2-diphenylphosphoryl-3-oxopropyl]-2-pyridinyl]-2-diphenylphosphoryl-N,N-diethylpropanamide?
The InChIKey is PTIMYKMCFIPUGK-YATWDLPUSA-N. The full InChI is InChI=1S/C43H49N3O4P2/c1-5-45(6-2)42(47)40(51(49,36-24-13-9-14-25-36)37-26-15-10-16-27-37)32-34-22-21-23-35(44-34)33-41(43(48)46(7-3)8-4)52(50,38-28-17-11-18-29-38)39-30-19-12-20-31-39/h9-31,40-41H,5-8,32-33H2,1-4H3/t40-,41-/m0/s1.
What are the key properties of (2S)-3-[6-[(2S)-3-(diethylamino)-2-diphenylphosphoryl-3-oxopropyl]-2-pyridinyl]-2-diphenylphosphoryl-N,N-diethylpropanamide?
(2S)-3-[6-[(2S)-3-(diethylamino)-2-diphenylphosphoryl-3-oxopropyl]-2-pyridinyl]-2-diphenylphosphoryl-N,N-diethylpropanamide has a molecular weight of 733.83 g/mol, XLogP of 6.67, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[6-[(2S)-3-(diethylamino)-2-diphenylphosphoryl-3-oxopropyl]-2-pyridinyl]-2-diphenylphosphoryl-N,N-diethylpropanamide is sourced from PubChem (CID 139139253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).