3-[[di(propan-2-yl)amino]-[[(2S,5S)-5-methyl-3-(tritylamino)oxolan-2-yl]methoxy]phosphanyl]oxypropanenitrile

C34H44N3O3P — CID 118528891

IUPAC3-[[di(propan-2-yl)amino]-[[(2S,5S)-5-methyl-3-(tritylamino)oxolan-2-yl]methoxy]phosphanyl]oxypropanenitrile
SMILESCC(C)N(C(C)C)P(OCCC#N)OC[C@H]1O[C@@H](C)CC1NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H44N3O3P/c1-26(2)37(27(3)4)41(38-23-15-22-35)39-25-33-32(24-28(5)40-33)36-34(29-16-9-6-10-17-29,30-18-11-7-12-19-30)31-20-13-8-14-21-31/h6-14,16-21,26-28,32-33,36H,15,23-25H2,1-5H3/t28-,32?,33+,41?/m0/s1
InChIKeyBQORXXLQDDDWPX-MICSPOSCSA-N
MW573.72 g/mol
LogP7.41
Rot. Bonds14

About 3-[[di(propan-2-yl)amino]-[[(2S,5S)-5-methyl-3-(tritylamino)oxolan-2-yl]methoxy]phosphanyl]oxypropanenitrile

3-[[di(propan-2-yl)amino]-[[(2S,5S)-5-methyl-3-(tritylamino)oxolan-2-yl]methoxy]phosphanyl]oxypropanenitrile (PubChem CID 118528891) has the molecular formula C34H44N3O3P and a molecular weight of 573.72 g/mol. Its IUPAC name is 3-[[di(propan-2-yl)amino]-[[(2S,5S)-5-methyl-3-(tritylamino)oxolan-2-yl]methoxy]phosphanyl]oxypropanenitrile.

Molecular Properties

Compound Name3-[[di(propan-2-yl)amino]-[[(2S,5S)-5-methyl-3-(tritylamino)oxolan-2-yl]methoxy]phosphanyl]oxypropanenitrile
PubChem CID118528891
Molecular FormulaC34H44N3O3P
Molecular Weight573.72 g/mol
Exact Mass573.31
IUPAC Name3-[[di(propan-2-yl)amino]-[[(2S,5S)-5-methyl-3-(tritylamino)oxolan-2-yl]methoxy]phosphanyl]oxypropanenitrile
SMILESCC(C)N(C(C)C)P(OCCC#N)OC[C@H]1O[C@@H](C)CC1NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H44N3O3P/c1-26(2)37(27(3)4)41(38-23-15-22-35)39-25-33-32(24-28(5)40-33)36-34(29-16-9-6-10-17-29,30-18-11-7-12-19-30)31-20-13-8-14-21-31/h6-14,16-21,26-28,32-33,36H,15,23-25H2,1-5H3/t28-,32?,33+,41?/m0/s1
InChIKeyBQORXXLQDDDWPX-MICSPOSCSA-N
XLogP7.41
TPSA66.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.72
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[[di(propan-2-yl)amino]-[[(2S,5R)-3-[[(4-methylcyclohexa-1,5-dien-1-yl)-diphenylmethyl]amino]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphanyl]oxypropanenitrile
CID 142514855
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]-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]oxyhexoxy]phosphanyl]oxypropanenitrile
CID 15451528
[2-cyanoethoxy-[[5-[6-[(Z)-dimethylaminomethylideneamino]purin-9-yl]-3-(tritylamino)oxolan-2-yl]methoxy]phosphanyl]-di(propan-2-yl)azanium
CID 144955117
N-[9-[5-[[3-aminopropoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-4-(tritylamino)oxolan-2-yl]purin-6-yl]benzamide
CID 170133424
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,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(4-phenylphenyl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 11205017
N-[1-[(2R,4S,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-4-(tritylamino)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 118705342
(2S,5S)-2-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-N,5-dimethyloxolan-3-amine;methane
CID 158424911
N-[9-[5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-4-[[[5-(dimethylaminomethylideneamino)-3-(tritylamino)oxolan-2-yl]methoxy-(2-isocyanoethoxy)phosphinothioyl]amino]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 137047543
3-[[di(propan-2-yl)amino]-(2-triphenylsilylethoxy)phosphanyl]oxypropanenitrile
CID 10006330
[3-acetamido-2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]-6-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-methyloxan-4-yl] benzoate
CID 164947277

Frequently Asked Questions

What is the IUPAC name of 3-[[di(propan-2-yl)amino]-[[(2S,5S)-5-methyl-3-(tritylamino)oxolan-2-yl]methoxy]phosphanyl]oxypropanenitrile?
The IUPAC name of 3-[[di(propan-2-yl)amino]-[[(2S,5S)-5-methyl-3-(tritylamino)oxolan-2-yl]methoxy]phosphanyl]oxypropanenitrile (CID 118528891) is 3-[[di(propan-2-yl)amino]-[[(2S,5S)-5-methyl-3-(tritylamino)oxolan-2-yl]methoxy]phosphanyl]oxypropanenitrile.
What is the SMILES notation for 3-[[di(propan-2-yl)amino]-[[(2S,5S)-5-methyl-3-(tritylamino)oxolan-2-yl]methoxy]phosphanyl]oxypropanenitrile?
The canonical SMILES for 3-[[di(propan-2-yl)amino]-[[(2S,5S)-5-methyl-3-(tritylamino)oxolan-2-yl]methoxy]phosphanyl]oxypropanenitrile is CC(C)N(C(C)C)P(OCCC#N)OC[C@H]1O[C@@H](C)CC1NC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-[[di(propan-2-yl)amino]-[[(2S,5S)-5-methyl-3-(tritylamino)oxolan-2-yl]methoxy]phosphanyl]oxypropanenitrile?
The InChIKey is BQORXXLQDDDWPX-MICSPOSCSA-N. The full InChI is InChI=1S/C34H44N3O3P/c1-26(2)37(27(3)4)41(38-23-15-22-35)39-25-33-32(24-28(5)40-33)36-34(29-16-9-6-10-17-29,30-18-11-7-12-19-30)31-20-13-8-14-21-31/h6-14,16-21,26-28,32-33,36H,15,23-25H2,1-5H3/t28-,32?,33+,41?/m0/s1.
What are the key properties of 3-[[di(propan-2-yl)amino]-[[(2S,5S)-5-methyl-3-(tritylamino)oxolan-2-yl]methoxy]phosphanyl]oxypropanenitrile?
3-[[di(propan-2-yl)amino]-[[(2S,5S)-5-methyl-3-(tritylamino)oxolan-2-yl]methoxy]phosphanyl]oxypropanenitrile has a molecular weight of 573.72 g/mol, XLogP of 7.41, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[di(propan-2-yl)amino]-[[(2S,5S)-5-methyl-3-(tritylamino)oxolan-2-yl]methoxy]phosphanyl]oxypropanenitrile is sourced from PubChem (CID 118528891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).