tert-butyl N-[2-[3-[2-[2-(2-hexyldecanoylamino)ethoxy]ethylcarbamoyl]-5-[2-[3-(2-hexyldecanoylamino)propoxy]ethylcarbamoyl]phenoxy]ethyl]carbamate

C56H101N5O9 — CID 170018227

IUPACtert-butyl N-[2-[3-[2-[2-(2-hexyldecanoylamino)ethoxy]ethylcarbamoyl]-5-[2-[3-(2-hexyldecanoylamino)propoxy]ethylcarbamoyl]phenoxy]ethyl]carbamate
SMILESCCCCCCCCC(CCCCCC)C(=O)NCCCOCCNC(=O)c1cc(OCCNC(=O)OC(C)(C)C)cc(C(=O)NCCOCCNC(=O)C(CCCCCC)CCCCCCCC)c1
InChIInChI=1S/C56H101N5O9/c1-8-12-16-20-22-26-31-46(29-24-18-14-10-3)51(62)57-33-28-38-67-39-34-59-53(64)48-43-49(45-50(44-48)69-42-37-61-55(66)70-56(5,6)7)54(65)60-36-41-68-40-35-58-52(63)47(30-25-19-15-11-4)32-27-23-21-17-13-9-2/h43-47H,8-42H2,1-7H3,(H,57,62)(H,58,63)(H,59,64)(H,60,65)(H,61,66)
InChIKeyITZLBUQLFSGONY-UHFFFAOYSA-N
MW988.45 g/mol
LogP11.38
Rot. Bonds45

About tert-butyl N-[2-[3-[2-[2-(2-hexyldecanoylamino)ethoxy]ethylcarbamoyl]-5-[2-[3-(2-hexyldecanoylamino)propoxy]ethylcarbamoyl]phenoxy]ethyl]carbamate

tert-butyl N-[2-[3-[2-[2-(2-hexyldecanoylamino)ethoxy]ethylcarbamoyl]-5-[2-[3-(2-hexyldecanoylamino)propoxy]ethylcarbamoyl]phenoxy]ethyl]carbamate (PubChem CID 170018227) has the molecular formula C56H101N5O9 and a molecular weight of 988.45 g/mol. Its IUPAC name is tert-butyl N-[2-[3-[2-[2-(2-hexyldecanoylamino)ethoxy]ethylcarbamoyl]-5-[2-[3-(2-hexyldecanoylamino)propoxy]ethylcarbamoyl]phenoxy]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[3-[2-[2-(2-hexyldecanoylamino)ethoxy]ethylcarbamoyl]-5-[2-[3-(2-hexyldecanoylamino)propoxy]ethylcarbamoyl]phenoxy]ethyl]carbamate
PubChem CID170018227
Molecular FormulaC56H101N5O9
Molecular Weight988.45 g/mol
Exact Mass987.76
IUPAC Nametert-butyl N-[2-[3-[2-[2-(2-hexyldecanoylamino)ethoxy]ethylcarbamoyl]-5-[2-[3-(2-hexyldecanoylamino)propoxy]ethylcarbamoyl]phenoxy]ethyl]carbamate
SMILESCCCCCCCCC(CCCCCC)C(=O)NCCCOCCNC(=O)c1cc(OCCNC(=O)OC(C)(C)C)cc(C(=O)NCCOCCNC(=O)C(CCCCCC)CCCCCCCC)c1
InChIInChI=1S/C56H101N5O9/c1-8-12-16-20-22-26-31-46(29-24-18-14-10-3)51(62)57-33-28-38-67-39-34-59-53(64)48-43-49(45-50(44-48)69-42-37-61-55(66)70-56(5,6)7)54(65)60-36-41-68-40-35-58-52(63)47(30-25-19-15-11-4)32-27-23-21-17-13-9-2/h43-47H,8-42H2,1-7H3,(H,57,62)(H,58,63)(H,59,64)(H,60,65)(H,61,66)
InChIKeyITZLBUQLFSGONY-UHFFFAOYSA-N
XLogP11.38
TPSA182.42 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds45
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500988.45
LogP ≤ 511.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[3-[2-[2-(hexadecanoylamino)ethoxy]ethylcarbamoyl]-5-[3-[2-(hexadecanoylamino)ethoxy]propylcarbamoyl]phenoxy]ethyl]carbamate
CID 170018173
tert-butyl N-[2-[3,5-bis[2-[2-(hexadecanoylamino)ethoxy]ethylcarbamoyl]phenoxy]ethyl]carbamate
CID 168852518
dimethyl 5-[2-[[3-[2-[3,5-bis(methoxycarbonyl)phenoxy]ethylcarbamoyl]-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoyl]amino]ethoxy]benzene-1,3-dicarboxylate
CID 102004963
methyl 3,5-bis[3-[[3,5-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoyl]amino]propoxy]benzoate;molecular hydrogen
CID 142065035
dimethyl 5-[2-[[3-[2-[3,5-bis(methoxycarbonyl)phenoxy]ethylcarbamoyl]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methoxy]benzoyl]amino]ethoxy]benzene-1,3-dicarboxylate
CID 101095133
dimethyl 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzene-1,3-dicarboxylate
CID 58604122
tert-butyl N-[2-[2-[2-(2-methylheptanoylamino)ethoxy]ethoxy]ethyl]carbamate
CID 59595782
2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2-hexyldecanoate
CID 177295744
1-N,3-N-bis[2-[2-(2-hexyldecanoylamino)ethoxy]ethyl]-5-[4-[2-[2-[2-[2-[4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutoxy]benzene-1,3-dicarboxamide
CID 170010375
tert-butyl N-[3-[2,3-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-5-[(3,4,5-tridodecoxyphenyl)methylcarbamoyl]phenoxy]propyl]carbamate
CID 87215589
methyl 3-hydroxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoate
CID 11324372
tert-butyl N-[2-[2-[2-[5-[2-(2-propoxyethoxy)ethoxy]pentoxy]ethoxy]ethoxy]ethyl]carbamate
CID 159536089

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-[2-[2-(2-hexyldecanoylamino)ethoxy]ethylcarbamoyl]-5-[2-[3-(2-hexyldecanoylamino)propoxy]ethylcarbamoyl]phenoxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[3-[2-[2-(2-hexyldecanoylamino)ethoxy]ethylcarbamoyl]-5-[2-[3-(2-hexyldecanoylamino)propoxy]ethylcarbamoyl]phenoxy]ethyl]carbamate (CID 170018227) is tert-butyl N-[2-[3-[2-[2-(2-hexyldecanoylamino)ethoxy]ethylcarbamoyl]-5-[2-[3-(2-hexyldecanoylamino)propoxy]ethylcarbamoyl]phenoxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[3-[2-[2-(2-hexyldecanoylamino)ethoxy]ethylcarbamoyl]-5-[2-[3-(2-hexyldecanoylamino)propoxy]ethylcarbamoyl]phenoxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[3-[2-[2-(2-hexyldecanoylamino)ethoxy]ethylcarbamoyl]-5-[2-[3-(2-hexyldecanoylamino)propoxy]ethylcarbamoyl]phenoxy]ethyl]carbamate is CCCCCCCCC(CCCCCC)C(=O)NCCCOCCNC(=O)c1cc(OCCNC(=O)OC(C)(C)C)cc(C(=O)NCCOCCNC(=O)C(CCCCCC)CCCCCCCC)c1.
What is the InChIKey of tert-butyl N-[2-[3-[2-[2-(2-hexyldecanoylamino)ethoxy]ethylcarbamoyl]-5-[2-[3-(2-hexyldecanoylamino)propoxy]ethylcarbamoyl]phenoxy]ethyl]carbamate?
The InChIKey is ITZLBUQLFSGONY-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H101N5O9/c1-8-12-16-20-22-26-31-46(29-24-18-14-10-3)51(62)57-33-28-38-67-39-34-59-53(64)48-43-49(45-50(44-48)69-42-37-61-55(66)70-56(5,6)7)54(65)60-36-41-68-40-35-58-52(63)47(30-25-19-15-11-4)32-27-23-21-17-13-9-2/h43-47H,8-42H2,1-7H3,(H,57,62)(H,58,63)(H,59,64)(H,60,65)(H,61,66).
What are the key properties of tert-butyl N-[2-[3-[2-[2-(2-hexyldecanoylamino)ethoxy]ethylcarbamoyl]-5-[2-[3-(2-hexyldecanoylamino)propoxy]ethylcarbamoyl]phenoxy]ethyl]carbamate?
tert-butyl N-[2-[3-[2-[2-(2-hexyldecanoylamino)ethoxy]ethylcarbamoyl]-5-[2-[3-(2-hexyldecanoylamino)propoxy]ethylcarbamoyl]phenoxy]ethyl]carbamate has a molecular weight of 988.45 g/mol, XLogP of 11.38, 45 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[3-[2-[2-(2-hexyldecanoylamino)ethoxy]ethylcarbamoyl]-5-[2-[3-(2-hexyldecanoylamino)propoxy]ethylcarbamoyl]phenoxy]ethyl]carbamate is sourced from PubChem (CID 170018227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).