tert-butyl N-[2-[[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]methyl]-8-(4,8,13-trimethylheptadecanoylamino)octyl]-N-pentylcarbamate

C49H97N3O5 — CID 59301993

IUPACtert-butyl N-[2-[[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]methyl]-8-(4,8,13-trimethylheptadecanoylamino)octyl]-N-pentylcarbamate
SMILESCCCCCN(CC(CCCCCCNC(=O)CCC(C)CCCC(C)CCCCC(C)CCCC)CN(CCCCC)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C49H97N3O5/c1-13-16-25-37-51(46(54)56-48(7,8)9)39-44(40-52(38-26-17-14-2)47(55)57-49(10,11)12)33-21-19-20-24-36-50-45(53)35-34-43(6)32-27-31-42(5)30-23-22-29-41(4)28-18-15-3/h41-44H,13-40H2,1-12H3,(H,50,53)
InChIKeyIMPMNEJMKBTTQH-UHFFFAOYSA-N
MW808.33 g/mol
LogP14.13
Rot. Bonds34

About tert-butyl N-[2-[[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]methyl]-8-(4,8,13-trimethylheptadecanoylamino)octyl]-N-pentylcarbamate

tert-butyl N-[2-[[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]methyl]-8-(4,8,13-trimethylheptadecanoylamino)octyl]-N-pentylcarbamate (PubChem CID 59301993) has the molecular formula C49H97N3O5 and a molecular weight of 808.33 g/mol. Its IUPAC name is tert-butyl N-[2-[[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]methyl]-8-(4,8,13-trimethylheptadecanoylamino)octyl]-N-pentylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]methyl]-8-(4,8,13-trimethylheptadecanoylamino)octyl]-N-pentylcarbamate
PubChem CID59301993
Molecular FormulaC49H97N3O5
Molecular Weight808.33 g/mol
Exact Mass807.74
IUPAC Nametert-butyl N-[2-[[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]methyl]-8-(4,8,13-trimethylheptadecanoylamino)octyl]-N-pentylcarbamate
SMILESCCCCCN(CC(CCCCCCNC(=O)CCC(C)CCCC(C)CCCCC(C)CCCC)CN(CCCCC)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C49H97N3O5/c1-13-16-25-37-51(46(54)56-48(7,8)9)39-44(40-52(38-26-17-14-2)47(55)57-49(10,11)12)33-21-19-20-24-36-50-45(53)35-34-43(6)32-27-31-42(5)30-23-22-29-41(4)28-18-15-3/h41-44H,13-40H2,1-12H3,(H,50,53)
InChIKeyIMPMNEJMKBTTQH-UHFFFAOYSA-N
XLogP14.13
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds34
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.33
LogP ≤ 514.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]methyl]nonyl]-N-pentylcarbamate
CID 142044544
CID 90908891
CID 90908891
[(2R,3S,4R,5S)-2,3,4,5-tetraacetyloxy-6-[[18-[[8-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]-7-[[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]methyl]octyl]amino]-18-oxooctadecyl]amino]-6-oxohexyl] acetate
CID 89060296
4-methyl-N-tridecylhexanamide
CID 89162842
tert-butyl N-[7-hydroxy-2-[[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]methyl]heptyl]-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate
CID 11966693
tert-butyl N-[8-(23-aminotetracosanoylamino)-2-[1,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]octyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate
CID 87506355
N-hexyl-N'-(7-methyldecyl)pentanediamide
CID 167061111
methyl 2-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]propanoate
CID 156850157
tert-butyl N-(2-aminohexyl)-N-butylcarbamate
CID 163596345
2-hexyloctyl 8-[3-[[3-[[8-(2-hexyloctoxy)-8-oxooctyl]amino]-3-oxopropyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoylamino]octanoate
CID 171548778
tert-butyl N,N-bis[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate
CID 11800012
N-decyl-4-methylpentanamide;N-dodecyl-4-methylpentanamide;N-icosyl-4-methylpentanamide;4-methyl-N-nonylpentanamide;4-methyl-N-octadecylpentanamide;4-methyl-N-pentadecylpentanamide;4-methyl-N-tetradecylpentanamide;4-methyl-N-tridecylpentanamide;4-methyl-N-undecylpentanamide
CID 159335850

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]methyl]-8-(4,8,13-trimethylheptadecanoylamino)octyl]-N-pentylcarbamate?
The IUPAC name of tert-butyl N-[2-[[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]methyl]-8-(4,8,13-trimethylheptadecanoylamino)octyl]-N-pentylcarbamate (CID 59301993) is tert-butyl N-[2-[[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]methyl]-8-(4,8,13-trimethylheptadecanoylamino)octyl]-N-pentylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]methyl]-8-(4,8,13-trimethylheptadecanoylamino)octyl]-N-pentylcarbamate?
The canonical SMILES for tert-butyl N-[2-[[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]methyl]-8-(4,8,13-trimethylheptadecanoylamino)octyl]-N-pentylcarbamate is CCCCCN(CC(CCCCCCNC(=O)CCC(C)CCCC(C)CCCCC(C)CCCC)CN(CCCCC)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]methyl]-8-(4,8,13-trimethylheptadecanoylamino)octyl]-N-pentylcarbamate?
The InChIKey is IMPMNEJMKBTTQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H97N3O5/c1-13-16-25-37-51(46(54)56-48(7,8)9)39-44(40-52(38-26-17-14-2)47(55)57-49(10,11)12)33-21-19-20-24-36-50-45(53)35-34-43(6)32-27-31-42(5)30-23-22-29-41(4)28-18-15-3/h41-44H,13-40H2,1-12H3,(H,50,53).
What are the key properties of tert-butyl N-[2-[[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]methyl]-8-(4,8,13-trimethylheptadecanoylamino)octyl]-N-pentylcarbamate?
tert-butyl N-[2-[[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]methyl]-8-(4,8,13-trimethylheptadecanoylamino)octyl]-N-pentylcarbamate has a molecular weight of 808.33 g/mol, XLogP of 14.13, 34 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]methyl]-8-(4,8,13-trimethylheptadecanoylamino)octyl]-N-pentylcarbamate is sourced from PubChem (CID 59301993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).