bis(2-butyloctyl) 10-[decyl-[2-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]nonadecanedioate

C63H121FN2O7 — CID 168943874

IUPACbis(2-butyloctyl) 10-[decyl-[2-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]nonadecanedioate
SMILESCCCCCCCCCCN(C(=O)C(F)CCCNC(=O)OC(C)(C)C)C(CCCCCCCCC(=O)OCC(CCCC)CCCCCC)CCCCCCCCC(=O)OCC(CCCC)CCCCCC
InChIInChI=1S/C63H121FN2O7/c1-9-14-19-22-23-28-33-40-52-66(61(69)58(64)48-41-51-65-62(70)73-63(6,7)8)57(46-36-29-24-26-31-38-49-59(67)71-53-55(42-17-12-4)44-34-20-15-10-2)47-37-30-25-27-32-39-50-60(68)72-54-56(43-18-13-5)45-35-21-16-11-3/h55-58H,9-54H2,1-8H3,(H,65,70)
InChIKeyIWABSMIMQDPMRX-UHFFFAOYSA-N
MW1037.67 g/mol
LogP18.85
Rot. Bonds53

About bis(2-butyloctyl) 10-[decyl-[2-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]nonadecanedioate

bis(2-butyloctyl) 10-[decyl-[2-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]nonadecanedioate (PubChem CID 168943874) has the molecular formula C63H121FN2O7 and a molecular weight of 1037.67 g/mol. Its IUPAC name is bis(2-butyloctyl) 10-[decyl-[2-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]nonadecanedioate.

Molecular Properties

Compound Namebis(2-butyloctyl) 10-[decyl-[2-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]nonadecanedioate
PubChem CID168943874
Molecular FormulaC63H121FN2O7
Molecular Weight1037.67 g/mol
Exact Mass1036.92
IUPAC Namebis(2-butyloctyl) 10-[decyl-[2-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]nonadecanedioate
SMILESCCCCCCCCCCN(C(=O)C(F)CCCNC(=O)OC(C)(C)C)C(CCCCCCCCC(=O)OCC(CCCC)CCCCCC)CCCCCCCCC(=O)OCC(CCCC)CCCCCC
InChIInChI=1S/C63H121FN2O7/c1-9-14-19-22-23-28-33-40-52-66(61(69)58(64)48-41-51-65-62(70)73-63(6,7)8)57(46-36-29-24-26-31-38-49-59(67)71-53-55(42-17-12-4)44-34-20-15-10-2)47-37-30-25-27-32-39-50-60(68)72-54-56(43-18-13-5)45-35-21-16-11-3/h55-58H,9-54H2,1-8H3,(H,65,70)
InChIKeyIWABSMIMQDPMRX-UHFFFAOYSA-N
XLogP18.85
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds53
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001037.67
LogP ≤ 518.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(2-butyloctyl) 10-[decyl-[2-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]nonadecanedioate?
The IUPAC name of bis(2-butyloctyl) 10-[decyl-[2-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]nonadecanedioate (CID 168943874) is bis(2-butyloctyl) 10-[decyl-[2-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]nonadecanedioate.
What is the SMILES notation for bis(2-butyloctyl) 10-[decyl-[2-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]nonadecanedioate?
The canonical SMILES for bis(2-butyloctyl) 10-[decyl-[2-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]nonadecanedioate is CCCCCCCCCCN(C(=O)C(F)CCCNC(=O)OC(C)(C)C)C(CCCCCCCCC(=O)OCC(CCCC)CCCCCC)CCCCCCCCC(=O)OCC(CCCC)CCCCCC.
What is the InChIKey of bis(2-butyloctyl) 10-[decyl-[2-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]nonadecanedioate?
The InChIKey is IWABSMIMQDPMRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H121FN2O7/c1-9-14-19-22-23-28-33-40-52-66(61(69)58(64)48-41-51-65-62(70)73-63(6,7)8)57(46-36-29-24-26-31-38-49-59(67)71-53-55(42-17-12-4)44-34-20-15-10-2)47-37-30-25-27-32-39-50-60(68)72-54-56(43-18-13-5)45-35-21-16-11-3/h55-58H,9-54H2,1-8H3,(H,65,70).
What are the key properties of bis(2-butyloctyl) 10-[decyl-[2-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]nonadecanedioate?
bis(2-butyloctyl) 10-[decyl-[2-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]nonadecanedioate has a molecular weight of 1037.67 g/mol, XLogP of 18.85, 53 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-butyloctyl) 10-[decyl-[2-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]nonadecanedioate is sourced from PubChem (CID 168943874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).