3-[[di(propan-2-yl)amino]-[(2R,3S)-2-[[3-methoxypropyl-[(2R,3S)-2-methyloxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxyphosphanyl]oxypropanenitrile

C23H44N2O8P2 — CID 134368413

IUPAC3-[[di(propan-2-yl)amino]-[(2R,3S)-2-[[3-methoxypropyl-[(2R,3S)-2-methyloxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxyphosphanyl]oxypropanenitrile
SMILESCOCCCP(=O)(OC[C@H]1OCC[C@@H]1OP(OCCC#N)N(C(C)C)C(C)C)O[C@H]1CCO[C@@H]1C
InChIInChI=1S/C23H44N2O8P2/c1-18(2)25(19(3)4)34(30-13-7-11-24)32-22-10-15-29-23(22)17-31-35(26,16-8-12-27-6)33-21-9-14-28-20(21)5/h18-23H,7-10,12-17H2,1-6H3/t20-,21+,22+,23-,34?,35?/m1/s1
InChIKeyIGURRKCMHWIWKG-MYGMGKMYSA-N
MW538.56 g/mol
LogP4.88
Rot. Bonds17

About 3-[[di(propan-2-yl)amino]-[(2R,3S)-2-[[3-methoxypropyl-[(2R,3S)-2-methyloxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxyphosphanyl]oxypropanenitrile

3-[[di(propan-2-yl)amino]-[(2R,3S)-2-[[3-methoxypropyl-[(2R,3S)-2-methyloxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxyphosphanyl]oxypropanenitrile (PubChem CID 134368413) has the molecular formula C23H44N2O8P2 and a molecular weight of 538.56 g/mol. Its IUPAC name is 3-[[di(propan-2-yl)amino]-[(2R,3S)-2-[[3-methoxypropyl-[(2R,3S)-2-methyloxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxyphosphanyl]oxypropanenitrile.

Molecular Properties

Compound Name3-[[di(propan-2-yl)amino]-[(2R,3S)-2-[[3-methoxypropyl-[(2R,3S)-2-methyloxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxyphosphanyl]oxypropanenitrile
PubChem CID134368413
Molecular FormulaC23H44N2O8P2
Molecular Weight538.56 g/mol
Exact Mass538.26
IUPAC Name3-[[di(propan-2-yl)amino]-[(2R,3S)-2-[[3-methoxypropyl-[(2R,3S)-2-methyloxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxyphosphanyl]oxypropanenitrile
SMILESCOCCCP(=O)(OC[C@H]1OCC[C@@H]1OP(OCCC#N)N(C(C)C)C(C)C)O[C@H]1CCO[C@@H]1C
InChIInChI=1S/C23H44N2O8P2/c1-18(2)25(19(3)4)34(30-13-7-11-24)32-22-10-15-29-23(22)17-31-35(26,16-8-12-27-6)33-21-9-14-28-20(21)5/h18-23H,7-10,12-17H2,1-6H3/t20-,21+,22+,23-,34?,35?/m1/s1
InChIKeyIGURRKCMHWIWKG-MYGMGKMYSA-N
XLogP4.88
TPSA108.71 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.56
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

3-[[(2R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 170213639
3-[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 85448574
3-[[(2R,3S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]oxolan-2-yl]methoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 10189291
3-[[di(propan-2-yl)amino]-[(3R,4R)-2-ethyl-4-hydroxy-5-methyloxolan-3-yl]oxyphosphanyl]oxypropanenitrile
CID 58590317
carbanide;cyclopentane;3-[[(2R,3S,5S)-4-(4-cyclopentylbutoxy)-2-(methoxymethyl)-5-methyloxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;iron(2+)
CID 162297445
CID 123492279
CID 123492279
CID 154003075
CID 154003075
3-[[di(propan-2-yl)amino]-[(4R,5R)-5-methoxydithian-4-yl]oxyphosphanyl]oxypropanenitrile
CID 164565439
3-[[di(propan-2-yl)amino]-[(4R,5R)-5-methyldithian-4-yl]oxyphosphanyl]oxypropanenitrile
CID 160872825
3-[[(2S)-6-dimethoxyphosphorylhexan-2-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 155378631
[2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-4-methyloxolan-3-yl] acetate
CID 23562405
[(2R,3S)-2-[[2-cyanoethoxy(ethoxy)phosphoryl]oxymethyl]oxolan-3-yl] 2-cyanoethyl ethyl phosphate
CID 10789220

Frequently Asked Questions

What is the IUPAC name of 3-[[di(propan-2-yl)amino]-[(2R,3S)-2-[[3-methoxypropyl-[(2R,3S)-2-methyloxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxyphosphanyl]oxypropanenitrile?
The IUPAC name of 3-[[di(propan-2-yl)amino]-[(2R,3S)-2-[[3-methoxypropyl-[(2R,3S)-2-methyloxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxyphosphanyl]oxypropanenitrile (CID 134368413) is 3-[[di(propan-2-yl)amino]-[(2R,3S)-2-[[3-methoxypropyl-[(2R,3S)-2-methyloxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxyphosphanyl]oxypropanenitrile.
What is the SMILES notation for 3-[[di(propan-2-yl)amino]-[(2R,3S)-2-[[3-methoxypropyl-[(2R,3S)-2-methyloxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxyphosphanyl]oxypropanenitrile?
The canonical SMILES for 3-[[di(propan-2-yl)amino]-[(2R,3S)-2-[[3-methoxypropyl-[(2R,3S)-2-methyloxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxyphosphanyl]oxypropanenitrile is COCCCP(=O)(OC[C@H]1OCC[C@@H]1OP(OCCC#N)N(C(C)C)C(C)C)O[C@H]1CCO[C@@H]1C.
What is the InChIKey of 3-[[di(propan-2-yl)amino]-[(2R,3S)-2-[[3-methoxypropyl-[(2R,3S)-2-methyloxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxyphosphanyl]oxypropanenitrile?
The InChIKey is IGURRKCMHWIWKG-MYGMGKMYSA-N. The full InChI is InChI=1S/C23H44N2O8P2/c1-18(2)25(19(3)4)34(30-13-7-11-24)32-22-10-15-29-23(22)17-31-35(26,16-8-12-27-6)33-21-9-14-28-20(21)5/h18-23H,7-10,12-17H2,1-6H3/t20-,21+,22+,23-,34?,35?/m1/s1.
What are the key properties of 3-[[di(propan-2-yl)amino]-[(2R,3S)-2-[[3-methoxypropyl-[(2R,3S)-2-methyloxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxyphosphanyl]oxypropanenitrile?
3-[[di(propan-2-yl)amino]-[(2R,3S)-2-[[3-methoxypropyl-[(2R,3S)-2-methyloxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxyphosphanyl]oxypropanenitrile has a molecular weight of 538.56 g/mol, XLogP of 4.88, 17 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[di(propan-2-yl)amino]-[(2R,3S)-2-[[3-methoxypropyl-[(2R,3S)-2-methyloxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxyphosphanyl]oxypropanenitrile is sourced from PubChem (CID 134368413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).