tert-butyl N-[2-[8-(tert-butylcarbamoylamino)octoxycarbonyl-methylamino]ethyl]-N-methylcarbamate

C23H46N4O5 — CID 169035406

IUPACtert-butyl N-[2-[8-(tert-butylcarbamoylamino)octoxycarbonyl-methylamino]ethyl]-N-methylcarbamate
SMILESCN(CCN(C)C(=O)OC(C)(C)C)C(=O)OCCCCCCCCNC(=O)NC(C)(C)C
InChIInChI=1S/C23H46N4O5/c1-22(2,3)25-19(28)24-15-13-11-9-10-12-14-18-31-20(29)26(7)16-17-27(8)21(30)32-23(4,5)6/h9-18H2,1-8H3,(H2,24,25,28)
InChIKeyVQBOXAKOIURUNV-UHFFFAOYSA-N
MW458.64 g/mol
LogP4.36
Rot. Bonds12

About tert-butyl N-[2-[8-(tert-butylcarbamoylamino)octoxycarbonyl-methylamino]ethyl]-N-methylcarbamate

tert-butyl N-[2-[8-(tert-butylcarbamoylamino)octoxycarbonyl-methylamino]ethyl]-N-methylcarbamate (PubChem CID 169035406) has the molecular formula C23H46N4O5 and a molecular weight of 458.64 g/mol. Its IUPAC name is tert-butyl N-[2-[8-(tert-butylcarbamoylamino)octoxycarbonyl-methylamino]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[8-(tert-butylcarbamoylamino)octoxycarbonyl-methylamino]ethyl]-N-methylcarbamate
PubChem CID169035406
Molecular FormulaC23H46N4O5
Molecular Weight458.64 g/mol
Exact Mass458.35
IUPAC Nametert-butyl N-[2-[8-(tert-butylcarbamoylamino)octoxycarbonyl-methylamino]ethyl]-N-methylcarbamate
SMILESCN(CCN(C)C(=O)OC(C)(C)C)C(=O)OCCCCCCCCNC(=O)NC(C)(C)C
InChIInChI=1S/C23H46N4O5/c1-22(2,3)25-19(28)24-15-13-11-9-10-12-14-18-31-20(29)26(7)16-17-27(8)21(30)32-23(4,5)6/h9-18H2,1-8H3,(H2,24,25,28)
InChIKeyVQBOXAKOIURUNV-UHFFFAOYSA-N
XLogP4.36
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.64
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(tert-butylcarbamoylamino)butyl 2,2-dimethylpropanoate
CID 59765877
tert-butyl N-methyl-N-[2-(methylaminocarbamoylamino)ethyl]carbamate
CID 142912677
tert-butyl N-(2-aminooxyethyl)-N-methylcarbamate
CID 23398498
1-tert-butyl-3-[4-(carbamoylamino)butyl]urea
CID 129172648
tert-butyl N-[3-(hexylamino)propyl]-N-methylcarbamate
CID 107242003
tert-butyl N-methyl-N-[4-(propan-2-ylamino)butyl]carbamate
CID 58244816
butyl N-[2-(tert-butylamino)ethyl]-N-methylcarbamate
CID 150956577
tert-butyl N-(3-aminopropyl)-N-[6-[(2-methylpropan-2-yl)oxycarbonyl-[8-[(2-methylpropan-2-yl)oxycarbonyl-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]amino]octyl]amino]hexyl]carbamate
CID 11803452
tert-butyl N,N-bis[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate
CID 11800012
dimethyl 5-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexylcarbamoyl]benzene-1,3-dicarboxylate
CID 146223428
tert-butyl N-[4-[[(E)-dimethylaminomethylidenecarbamothioyl]amino]butyl]-N-methylcarbamate
CID 87855894
tert-butyl N-methyl-N-(3-trimethylsilylpropyl)carbamate
CID 159187536

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[8-(tert-butylcarbamoylamino)octoxycarbonyl-methylamino]ethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[8-(tert-butylcarbamoylamino)octoxycarbonyl-methylamino]ethyl]-N-methylcarbamate (CID 169035406) is tert-butyl N-[2-[8-(tert-butylcarbamoylamino)octoxycarbonyl-methylamino]ethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[8-(tert-butylcarbamoylamino)octoxycarbonyl-methylamino]ethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[8-(tert-butylcarbamoylamino)octoxycarbonyl-methylamino]ethyl]-N-methylcarbamate is CN(CCN(C)C(=O)OC(C)(C)C)C(=O)OCCCCCCCCNC(=O)NC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[8-(tert-butylcarbamoylamino)octoxycarbonyl-methylamino]ethyl]-N-methylcarbamate?
The InChIKey is VQBOXAKOIURUNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46N4O5/c1-22(2,3)25-19(28)24-15-13-11-9-10-12-14-18-31-20(29)26(7)16-17-27(8)21(30)32-23(4,5)6/h9-18H2,1-8H3,(H2,24,25,28).
What are the key properties of tert-butyl N-[2-[8-(tert-butylcarbamoylamino)octoxycarbonyl-methylamino]ethyl]-N-methylcarbamate?
tert-butyl N-[2-[8-(tert-butylcarbamoylamino)octoxycarbonyl-methylamino]ethyl]-N-methylcarbamate has a molecular weight of 458.64 g/mol, XLogP of 4.36, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[8-(tert-butylcarbamoylamino)octoxycarbonyl-methylamino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 169035406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).