tert-butyl N-[1-[[4-hexoxy-3-(2-hexoxyphenyl)benzoyl]amino]pentan-3-yl]carbamate

C35H54N2O5 — CID 175999805

IUPACtert-butyl N-[1-[[4-hexoxy-3-(2-hexoxyphenyl)benzoyl]amino]pentan-3-yl]carbamate
SMILESCCCCCCOc1ccccc1-c1cc(C(=O)NCCC(CC)NC(=O)OC(C)(C)C)ccc1OCCCCCC
InChIInChI=1S/C35H54N2O5/c1-7-10-12-16-24-40-31-19-15-14-18-29(31)30-26-27(20-21-32(30)41-25-17-13-11-8-2)33(38)36-23-22-28(9-3)37-34(39)42-35(4,5)6/h14-15,18-21,26,28H,7-13,16-17,22-25H2,1-6H3,(H,36,38)(H,37,39)
InChIKeyKQGTVQHWPMDTSW-UHFFFAOYSA-N
MW582.83 g/mol
LogP8.69
Rot. Bonds19

About tert-butyl N-[1-[[4-hexoxy-3-(2-hexoxyphenyl)benzoyl]amino]pentan-3-yl]carbamate

tert-butyl N-[1-[[4-hexoxy-3-(2-hexoxyphenyl)benzoyl]amino]pentan-3-yl]carbamate (PubChem CID 175999805) has the molecular formula C35H54N2O5 and a molecular weight of 582.83 g/mol. Its IUPAC name is tert-butyl N-[1-[[4-hexoxy-3-(2-hexoxyphenyl)benzoyl]amino]pentan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[4-hexoxy-3-(2-hexoxyphenyl)benzoyl]amino]pentan-3-yl]carbamate
PubChem CID175999805
Molecular FormulaC35H54N2O5
Molecular Weight582.83 g/mol
Exact Mass582.40
IUPAC Nametert-butyl N-[1-[[4-hexoxy-3-(2-hexoxyphenyl)benzoyl]amino]pentan-3-yl]carbamate
SMILESCCCCCCOc1ccccc1-c1cc(C(=O)NCCC(CC)NC(=O)OC(C)(C)C)ccc1OCCCCCC
InChIInChI=1S/C35H54N2O5/c1-7-10-12-16-24-40-31-19-15-14-18-29(31)30-26-27(20-21-32(30)41-25-17-13-11-8-2)33(38)36-23-22-28(9-3)37-34(39)42-35(4,5)6/h14-15,18-21,26,28H,7-13,16-17,22-25H2,1-6H3,(H,36,38)(H,37,39)
InChIKeyKQGTVQHWPMDTSW-UHFFFAOYSA-N
XLogP8.69
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.83
LogP ≤ 58.69
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

tert-butyl N-[1-hydroxy-3-(2-tetradecoxyphenyl)propan-2-yl]carbamate
CID 21193346
icosyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
CID 171611758
1-N,4-N-dioctadecyl-2-tetradecoxybenzene-1,4-dicarboxamide
CID 101293037
2-decoxy-1-N,4-N-dioctadecylbenzene-1,4-dicarboxamide
CID 101292937
1-N,4-N-di(octacosyl)-2-tetradecoxybenzene-1,4-dicarboxamide
CID 101293047
2-heptadecoxy-1-N,4-N-di(pentacosyl)benzene-1,4-dicarboxamide
CID 101293119
2-hexoxy-1-N,4-N-di(tetradecyl)benzene-1,4-dicarboxamide
CID 101292833
2-heptadecoxy-1-N,4-N-di(octacosyl)benzene-1,4-dicarboxamide
CID 101293122
1-N,4-N-didodecyl-2-tetradecoxybenzene-1,4-dicarboxamide
CID 101293031
1-N,4-N-di(henicosyl)-2-hexoxybenzene-1,4-dicarboxamide
CID 101292840
2-dodecoxy-1-N,4-N-dioctylbenzene-1,4-dicarboxamide
CID 101292977
tert-butyl N-[2-[(10-methylidene-9-oxoanthracene-2-carbonyl)amino]ethyl]carbamate
CID 91508010

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[4-hexoxy-3-(2-hexoxyphenyl)benzoyl]amino]pentan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[4-hexoxy-3-(2-hexoxyphenyl)benzoyl]amino]pentan-3-yl]carbamate (CID 175999805) is tert-butyl N-[1-[[4-hexoxy-3-(2-hexoxyphenyl)benzoyl]amino]pentan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[4-hexoxy-3-(2-hexoxyphenyl)benzoyl]amino]pentan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[4-hexoxy-3-(2-hexoxyphenyl)benzoyl]amino]pentan-3-yl]carbamate is CCCCCCOc1ccccc1-c1cc(C(=O)NCCC(CC)NC(=O)OC(C)(C)C)ccc1OCCCCCC.
What is the InChIKey of tert-butyl N-[1-[[4-hexoxy-3-(2-hexoxyphenyl)benzoyl]amino]pentan-3-yl]carbamate?
The InChIKey is KQGTVQHWPMDTSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H54N2O5/c1-7-10-12-16-24-40-31-19-15-14-18-29(31)30-26-27(20-21-32(30)41-25-17-13-11-8-2)33(38)36-23-22-28(9-3)37-34(39)42-35(4,5)6/h14-15,18-21,26,28H,7-13,16-17,22-25H2,1-6H3,(H,36,38)(H,37,39).
What are the key properties of tert-butyl N-[1-[[4-hexoxy-3-(2-hexoxyphenyl)benzoyl]amino]pentan-3-yl]carbamate?
tert-butyl N-[1-[[4-hexoxy-3-(2-hexoxyphenyl)benzoyl]amino]pentan-3-yl]carbamate has a molecular weight of 582.83 g/mol, XLogP of 8.69, 19 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[4-hexoxy-3-(2-hexoxyphenyl)benzoyl]amino]pentan-3-yl]carbamate is sourced from PubChem (CID 175999805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).