3-[[di(propan-2-yl)amino]-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyphosphanyl]oxypropanenitrile

C43H53N2O7P — CID 102030990

IUPAC3-[[di(propan-2-yl)amino]-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyphosphanyl]oxypropanenitrile
SMILESCC(C)N(C(C)C)P(OCCC#N)O[C@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C43H53N2O7P/c1-33(2)45(34(3)4)53(50-27-17-26-44)52-43-42(49-31-38-24-15-8-16-25-38)41(48-30-37-22-13-7-14-23-37)40(47-29-36-20-11-6-12-21-36)39(51-43)32-46-28-35-18-9-5-10-19-35/h5-16,18-25,33-34,39-43H,17,27-32H2,1-4H3/t39-,40+,41+,42-,43-,53?/m1/s1
InChIKeyAMYJWKNFCAPSPN-ZVNQLMPVSA-N
MW740.88 g/mol
LogP8.98
Rot. Bonds21

About 3-[[di(propan-2-yl)amino]-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyphosphanyl]oxypropanenitrile

3-[[di(propan-2-yl)amino]-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyphosphanyl]oxypropanenitrile (PubChem CID 102030990) has the molecular formula C43H53N2O7P and a molecular weight of 740.88 g/mol. Its IUPAC name is 3-[[di(propan-2-yl)amino]-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyphosphanyl]oxypropanenitrile.

Molecular Properties

Compound Name3-[[di(propan-2-yl)amino]-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyphosphanyl]oxypropanenitrile
PubChem CID102030990
Molecular FormulaC43H53N2O7P
Molecular Weight740.88 g/mol
Exact Mass740.36
IUPAC Name3-[[di(propan-2-yl)amino]-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyphosphanyl]oxypropanenitrile
SMILESCC(C)N(C(C)C)P(OCCC#N)O[C@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C43H53N2O7P/c1-33(2)45(34(3)4)53(50-27-17-26-44)52-43-42(49-31-38-24-15-8-16-25-38)41(48-30-37-22-13-7-14-23-37)40(47-29-36-20-11-6-12-21-36)39(51-43)32-46-28-35-18-9-5-10-19-35/h5-16,18-25,33-34,39-43H,17,27-32H2,1-4H3/t39-,40+,41+,42-,43-,53?/m1/s1
InChIKeyAMYJWKNFCAPSPN-ZVNQLMPVSA-N
XLogP8.98
TPSA91.64 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.88
LogP ≤ 58.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;3-[[di(propan-2-yl)amino]-[[(2S,6R)-6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]phosphanyl]oxypropanenitrile;ethane
CID 91196833
3-[[(2R,3R,4R,5R)-5-[(2S,3R,4R)-5-[bis(4-methoxyphenyl)-phenylmethoxy]-2,3,4-tris(phenylmethoxy)pentoxy]-4-phenylmethoxy-2-(phenylmethoxymethyl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 10898519
(3R,6R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-propan-2-yloxyoxane
CID 146165602
3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-propan-2-yloxyoxolane
CID 14702693
(2S,3S,4S,5R,6R)-2,3,4,5-tetrakis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 66864680
(2S,3S,4S,5S)-2-methoxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 66509215
(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxane
CID 56651177
(3S,4S,5R,6R)-2-methylsulfanyloxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 91873062
(2S,3R,4S,5S,6R)-2,3,4,5-tetrakis(phenylmethoxy)-6-[[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxane
CID 14018148
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
(2S,3S,4S,5R,6R)-2-methoxy-3,4,5-tris(phenylmethoxy)-6-[[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxane
CID 101466652
(2S,3R,4S,5R,6R)-2-[[(2R,3R,4R,5R)-5-methoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methoxy]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 100914116

Frequently Asked Questions

What is the IUPAC name of 3-[[di(propan-2-yl)amino]-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyphosphanyl]oxypropanenitrile?
The IUPAC name of 3-[[di(propan-2-yl)amino]-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyphosphanyl]oxypropanenitrile (CID 102030990) is 3-[[di(propan-2-yl)amino]-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyphosphanyl]oxypropanenitrile.
What is the SMILES notation for 3-[[di(propan-2-yl)amino]-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyphosphanyl]oxypropanenitrile?
The canonical SMILES for 3-[[di(propan-2-yl)amino]-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyphosphanyl]oxypropanenitrile is CC(C)N(C(C)C)P(OCCC#N)O[C@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of 3-[[di(propan-2-yl)amino]-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyphosphanyl]oxypropanenitrile?
The InChIKey is AMYJWKNFCAPSPN-ZVNQLMPVSA-N. The full InChI is InChI=1S/C43H53N2O7P/c1-33(2)45(34(3)4)53(50-27-17-26-44)52-43-42(49-31-38-24-15-8-16-25-38)41(48-30-37-22-13-7-14-23-37)40(47-29-36-20-11-6-12-21-36)39(51-43)32-46-28-35-18-9-5-10-19-35/h5-16,18-25,33-34,39-43H,17,27-32H2,1-4H3/t39-,40+,41+,42-,43-,53?/m1/s1.
What are the key properties of 3-[[di(propan-2-yl)amino]-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyphosphanyl]oxypropanenitrile?
3-[[di(propan-2-yl)amino]-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyphosphanyl]oxypropanenitrile has a molecular weight of 740.88 g/mol, XLogP of 8.98, 21 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[di(propan-2-yl)amino]-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyphosphanyl]oxypropanenitrile is sourced from PubChem (CID 102030990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).