[6-[[1,3-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxymethyl]propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium

C52H74N4O13P+ — CID 134222932

IUPAC[6-[[1,3-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxymethyl]propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium
SMILESCC(C)(C)OC(=O)NCCC(=O)OCC(COC(=O)CCNC(=O)OC(C)(C)C)(COC(=O)CCNC(=O)OC(C)(C)C)NC(=O)CCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C52H73N4O13P/c1-49(2,3)67-46(61)53-32-29-43(58)64-36-52(37-65-44(59)30-33-54-47(62)68-50(4,5)6,38-66-45(60)31-34-55-48(63)69-51(7,8)9)56-42(57)28-20-13-21-35-70(39-22-14-10-15-23-39,40-24-16-11-17-25-40)41-26-18-12-19-27-41/h10-12,14-19,22-27H,13,20-21,28-38H2,1-9H3,(H3-,53,54,55,56,57,61,62,63)/p+1
InChIKeyCFFITMNSCPHKID-UHFFFAOYSA-O
MW994.15 g/mol
LogP6.77
Rot. Bonds25

About [6-[[1,3-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxymethyl]propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium

[6-[[1,3-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxymethyl]propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium (PubChem CID 134222932) has the molecular formula C52H74N4O13P+ and a molecular weight of 994.15 g/mol. Its IUPAC name is [6-[[1,3-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxymethyl]propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium.

Molecular Properties

Compound Name[6-[[1,3-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxymethyl]propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium
PubChem CID134222932
Molecular FormulaC52H74N4O13P+
Molecular Weight994.15 g/mol
Exact Mass993.50
IUPAC Name[6-[[1,3-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxymethyl]propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium
SMILESCC(C)(C)OC(=O)NCCC(=O)OCC(COC(=O)CCNC(=O)OC(C)(C)C)(COC(=O)CCNC(=O)OC(C)(C)C)NC(=O)CCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C52H73N4O13P/c1-49(2,3)67-46(61)53-32-29-43(58)64-36-52(37-65-44(59)30-33-54-47(62)68-50(4,5)6,38-66-45(60)31-34-55-48(63)69-51(7,8)9)56-42(57)28-20-13-21-35-70(39-22-14-10-15-23-39,40-24-16-11-17-25-40)41-26-18-12-19-27-41/h10-12,14-19,22-27H,13,20-21,28-38H2,1-9H3,(H3-,53,54,55,56,57,61,62,63)/p+1
InChIKeyCFFITMNSCPHKID-UHFFFAOYSA-O
XLogP6.77
TPSA222.99 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds25
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500994.15
LogP ≤ 56.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[6-[[1,3-Diacetyloxy-2-(acetyloxymethyl)propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium bromide
CID 127037552
ethyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(triphenyl-lambda5-phosphanylidene)hexanoate
CID 135064339
[6-[[1,3-Diacetyloxy-2-(acetyloxymethyl)propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium
CID 127027654
[6-[[1-[3-[(2,2-Dichloroacetyl)amino]propanoyloxy]-2-[3-[(2,2-dichloroacetyl)amino]propanoyloxymethyl]-3-(2,2-dichloroacetyl)oxypropan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium
CID 134222915
[6-[[1,3-Bis[3-[(2,2-dichloroacetyl)amino]propanoyloxy]-2-[3-[(2,2-dichloroacetyl)amino]propanoyloxymethyl]propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium
CID 134222917
[6-[[1-[3-[(2,2-Dichloroacetyl)amino]propanoyloxy]-3-(2,2-dichloroacetyl)oxy-2-[(2,2-dichloroacetyl)oxymethyl]propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium
CID 134222919
[6-[[1,3-Bis[3-[(2,2-dichloroacetyl)amino]propanoyloxy]-2-[3-[(2,2-dichloroacetyl)amino]propanoyloxymethyl]propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium bromide
CID 158324378
[6-[[1-[3-[(2,2-Dichloroacetyl)amino]propanoyloxy]-2-[3-[(2,2-dichloroacetyl)amino]propanoyloxymethyl]-3-(2,2-dichloroacetyl)oxypropan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium bromide
CID 162005172
3-[3-[(2-Methylpropan-2-yl)oxycarbonylamino]propanoyloxy]propyl-triphenylphosphanium
CID 166771667

Frequently Asked Questions

What is the IUPAC name of [6-[[1,3-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxymethyl]propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium?
The IUPAC name of [6-[[1,3-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxymethyl]propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium (CID 134222932) is [6-[[1,3-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxymethyl]propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium.
What is the SMILES notation for [6-[[1,3-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxymethyl]propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium?
The canonical SMILES for [6-[[1,3-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxymethyl]propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium is CC(C)(C)OC(=O)NCCC(=O)OCC(COC(=O)CCNC(=O)OC(C)(C)C)(COC(=O)CCNC(=O)OC(C)(C)C)NC(=O)CCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [6-[[1,3-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxymethyl]propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium?
The InChIKey is CFFITMNSCPHKID-UHFFFAOYSA-O. The full InChI is InChI=1S/C52H73N4O13P/c1-49(2,3)67-46(61)53-32-29-43(58)64-36-52(37-65-44(59)30-33-54-47(62)68-50(4,5)6,38-66-45(60)31-34-55-48(63)69-51(7,8)9)56-42(57)28-20-13-21-35-70(39-22-14-10-15-23-39,40-24-16-11-17-25-40)41-26-18-12-19-27-41/h10-12,14-19,22-27H,13,20-21,28-38H2,1-9H3,(H3-,53,54,55,56,57,61,62,63)/p+1.
What are the key properties of [6-[[1,3-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxymethyl]propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium?
[6-[[1,3-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxymethyl]propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium has a molecular weight of 994.15 g/mol, XLogP of 6.77, 25 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[1,3-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxymethyl]propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium is sourced from PubChem (CID 134222932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).