[[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-4-hexadecoxyoxolan-2-yl]methyl-methylboranyl] hypoiodite;ethane

C42H85BIN4O7P — CID 156737474

IUPAC[[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-4-hexadecoxyoxolan-2-yl]methyl-methylboranyl] hypoiodite;ethane
SMILESCC.CC.CC.CCCCCCCCCCCCCCCCOC1C(OP(OCCC#N)N(C(C)C)C(C)C)C(CB(C)OI)OC1N(C)/C=C\C(=O)NC=O
InChIInChI=1S/C36H67BIN4O7P.3C2H6/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-45-35-34(48-50(46-27-22-24-39)42(30(2)3)31(4)5)32(28-37(6)49-38)47-36(35)41(7)25-23-33(44)40-29-43;3*1-2/h23,25,29-32,34-36H,8-22,26-28H2,1-7H3,(H,40,43,44);3*1-2H3/b25-23-;;;
InChIKeyVRLAWPUZXRLNDQ-QTGBLTGDSA-N
MW926.85 g/mol
LogP12.02
Rot. Bonds31

About [[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-4-hexadecoxyoxolan-2-yl]methyl-methylboranyl] hypoiodite;ethane

[[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-4-hexadecoxyoxolan-2-yl]methyl-methylboranyl] hypoiodite;ethane (PubChem CID 156737474) has the molecular formula C42H85BIN4O7P and a molecular weight of 926.85 g/mol. Its IUPAC name is [[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-4-hexadecoxyoxolan-2-yl]methyl-methylboranyl] hypoiodite;ethane.

Molecular Properties

Compound Name[[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-4-hexadecoxyoxolan-2-yl]methyl-methylboranyl] hypoiodite;ethane
PubChem CID156737474
Molecular FormulaC42H85BIN4O7P
Molecular Weight926.85 g/mol
Exact Mass926.53
IUPAC Name[[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-4-hexadecoxyoxolan-2-yl]methyl-methylboranyl] hypoiodite;ethane
SMILESCC.CC.CC.CCCCCCCCCCCCCCCCOC1C(OP(OCCC#N)N(C(C)C)C(C)C)C(CB(C)OI)OC1N(C)/C=C\C(=O)NC=O
InChIInChI=1S/C36H67BIN4O7P.3C2H6/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-45-35-34(48-50(46-27-22-24-39)42(30(2)3)31(4)5)32(28-37(6)49-38)47-36(35)41(7)25-23-33(44)40-29-43;3*1-2/h23,25,29-32,34-36H,8-22,26-28H2,1-7H3,(H,40,43,44);3*1-2H3/b25-23-;;;
InChIKeyVRLAWPUZXRLNDQ-QTGBLTGDSA-N
XLogP12.02
TPSA122.59 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds31
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500926.85
LogP ≤ 512.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[butoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 46852394
N-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-(icosanoylamino)propyl]icosanamide
CID 164929631
N-[6-[(2R,3S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyhexyl]octadecanamide
CID 169069367
3-[[di(propan-2-yl)amino]-[(3R,4R)-2-ethyl-4-hydroxy-5-methyloxolan-3-yl]oxyphosphanyl]oxypropanenitrile
CID 58590317
(Z)-3-[[(5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[(iodoamino)methyl]-5-methyl-2H-furan-2-yl]-methylamino]-N-formyl-2-methylprop-2-enamide
CID 168936489
3-[[di(propan-2-yl)amino]-[(3S)-1-[(Z)-octadec-9-enoyl]pyrrolidin-3-yl]oxyphosphanyl]oxypropanenitrile
CID 166590703
CID 158529126
CID 158529126
3-[[(2R,3R,4R,5R)-2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-hexadecoxyoxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 170347688
(Z)-N-[6-[(2R,3S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyhexyl]octadec-9-enamide
CID 169069426
3-[2,2-dioctadecylicosoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 102131459
N-[(1S)-2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethyl]hexacosanamide
CID 10865930
[(3R)-5-acetamido-3,4-diacetyloxy-6-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxybutoxy]oxan-2-yl]methyl acetate
CID 142588185

Frequently Asked Questions

What is the IUPAC name of [[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-4-hexadecoxyoxolan-2-yl]methyl-methylboranyl] hypoiodite;ethane?
The IUPAC name of [[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-4-hexadecoxyoxolan-2-yl]methyl-methylboranyl] hypoiodite;ethane (CID 156737474) is [[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-4-hexadecoxyoxolan-2-yl]methyl-methylboranyl] hypoiodite;ethane.
What is the SMILES notation for [[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-4-hexadecoxyoxolan-2-yl]methyl-methylboranyl] hypoiodite;ethane?
The canonical SMILES for [[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-4-hexadecoxyoxolan-2-yl]methyl-methylboranyl] hypoiodite;ethane is CC.CC.CC.CCCCCCCCCCCCCCCCOC1C(OP(OCCC#N)N(C(C)C)C(C)C)C(CB(C)OI)OC1N(C)/C=C\C(=O)NC=O.
What is the InChIKey of [[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-4-hexadecoxyoxolan-2-yl]methyl-methylboranyl] hypoiodite;ethane?
The InChIKey is VRLAWPUZXRLNDQ-QTGBLTGDSA-N. The full InChI is InChI=1S/C36H67BIN4O7P.3C2H6/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-45-35-34(48-50(46-27-22-24-39)42(30(2)3)31(4)5)32(28-37(6)49-38)47-36(35)41(7)25-23-33(44)40-29-43;3*1-2/h23,25,29-32,34-36H,8-22,26-28H2,1-7H3,(H,40,43,44);3*1-2H3/b25-23-;;;.
What are the key properties of [[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-4-hexadecoxyoxolan-2-yl]methyl-methylboranyl] hypoiodite;ethane?
[[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-4-hexadecoxyoxolan-2-yl]methyl-methylboranyl] hypoiodite;ethane has a molecular weight of 926.85 g/mol, XLogP of 12.02, 31 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-4-hexadecoxyoxolan-2-yl]methyl-methylboranyl] hypoiodite;ethane is sourced from PubChem (CID 156737474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).