benzyl N-[4-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]carbamate

C38H57N5O12 — CID 170563894

IUPACbenzyl N-[4-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cn(CCOCCOCCOCCOCCOCCOCCOCCOc2ccc(NC(=O)OCc3ccccc3)cc2)nn1
InChIInChI=1S/C38H57N5O12/c1-38(2,3)55-36(44)39-29-34-30-43(42-41-34)13-14-46-15-16-47-17-18-48-19-20-49-21-22-50-23-24-51-25-26-52-27-28-53-35-11-9-33(10-12-35)40-37(45)54-31-32-7-5-4-6-8-32/h4-12,30H,13-29,31H2,1-3H3,(H,39,44)(H,40,45)
InChIKeyIMHYFZQPOZEWJB-UHFFFAOYSA-N
MW775.90 g/mol
LogP4.25
Rot. Bonds30

About benzyl N-[4-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]carbamate

benzyl N-[4-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]carbamate (PubChem CID 170563894) has the molecular formula C38H57N5O12 and a molecular weight of 775.90 g/mol. Its IUPAC name is benzyl N-[4-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]carbamate
PubChem CID170563894
Molecular FormulaC38H57N5O12
Molecular Weight775.90 g/mol
Exact Mass775.40
IUPAC Namebenzyl N-[4-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cn(CCOCCOCCOCCOCCOCCOCCOCCOc2ccc(NC(=O)OCc3ccccc3)cc2)nn1
InChIInChI=1S/C38H57N5O12/c1-38(2,3)55-36(44)39-29-34-30-43(42-41-34)13-14-46-15-16-47-17-18-48-19-20-49-21-22-50-23-24-51-25-26-52-27-28-53-35-11-9-33(10-12-35)40-37(45)54-31-32-7-5-4-6-8-32/h4-12,30H,13-29,31H2,1-3H3,(H,39,44)(H,40,45)
InChIKeyIMHYFZQPOZEWJB-UHFFFAOYSA-N
XLogP4.25
TPSA181.21 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds30
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.90
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze benzyl N-[4-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]carbamate with MolForge

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Related Compounds

benzyl N-[2-[2-[2-[2-[2-[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 170563874
benzyl N-[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]ethyl]carbamate
CID 156874082
benzyl N-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]carbamate
CID 68540844
benzyl 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]benzoate
CID 139187674
[1-[2-(2-phenoxyethoxy)ethyl]triazol-4-yl]methanamine
CID 62455620
2,2,2-trifluoro-N-[[1-(2-phenoxyethyl)triazol-4-yl]methyl]acetamide
CID 126842180
tert-butyl N-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 140765220
tert-butyl N-[[1-[(2-bromophenyl)methyl]triazol-4-yl]methyl]carbamate
CID 163349907
[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[2-(hydroxyamino)acetyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]carbamate
CID 160750652
2-amino-N-[[1-[2-(4-bromophenoxy)ethyl]triazol-4-yl]methyl]acetamide
CID 114778611
tert-butyl N-[2-(4-phenylmethoxyanilino)ethyl]carbamate
CID 54527689
benzyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 173301676

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]carbamate?
The IUPAC name of benzyl N-[4-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]carbamate (CID 170563894) is benzyl N-[4-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]carbamate.
What is the SMILES notation for benzyl N-[4-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]carbamate?
The canonical SMILES for benzyl N-[4-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]carbamate is CC(C)(C)OC(=O)NCc1cn(CCOCCOCCOCCOCCOCCOCCOCCOc2ccc(NC(=O)OCc3ccccc3)cc2)nn1.
What is the InChIKey of benzyl N-[4-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]carbamate?
The InChIKey is IMHYFZQPOZEWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H57N5O12/c1-38(2,3)55-36(44)39-29-34-30-43(42-41-34)13-14-46-15-16-47-17-18-48-19-20-49-21-22-50-23-24-51-25-26-52-27-28-53-35-11-9-33(10-12-35)40-37(45)54-31-32-7-5-4-6-8-32/h4-12,30H,13-29,31H2,1-3H3,(H,39,44)(H,40,45).
What are the key properties of benzyl N-[4-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]carbamate?
benzyl N-[4-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]carbamate has a molecular weight of 775.90 g/mol, XLogP of 4.25, 30 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]carbamate is sourced from PubChem (CID 170563894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).