tert-butyl N-[[7-(2-hydroxyethylsulfanyl)-2-[3-(3-methoxy-2-methylpropyl)phenyl]-2,6,6-trimethylheptanoyl]amino]-N-methylcarbamate

C29H50N2O5S — CID 171076081

IUPACtert-butyl N-[[7-(2-hydroxyethylsulfanyl)-2-[3-(3-methoxy-2-methylpropyl)phenyl]-2,6,6-trimethylheptanoyl]amino]-N-methylcarbamate
SMILESCOCC(C)Cc1cccc(C(C)(CCCC(C)(C)CSCCO)C(=O)NN(C)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C29H50N2O5S/c1-22(20-35-9)18-23-12-10-13-24(19-23)29(7,15-11-14-28(5,6)21-37-17-16-32)25(33)30-31(8)26(34)36-27(2,3)4/h10,12-13,19,22,32H,11,14-18,20-21H2,1-9H3,(H,30,33)
InChIKeyCURAYOKOCJZPPL-UHFFFAOYSA-N
MW538.80 g/mol
LogP5.59
Rot. Bonds14

About tert-butyl N-[[7-(2-hydroxyethylsulfanyl)-2-[3-(3-methoxy-2-methylpropyl)phenyl]-2,6,6-trimethylheptanoyl]amino]-N-methylcarbamate

tert-butyl N-[[7-(2-hydroxyethylsulfanyl)-2-[3-(3-methoxy-2-methylpropyl)phenyl]-2,6,6-trimethylheptanoyl]amino]-N-methylcarbamate (PubChem CID 171076081) has the molecular formula C29H50N2O5S and a molecular weight of 538.80 g/mol. Its IUPAC name is tert-butyl N-[[7-(2-hydroxyethylsulfanyl)-2-[3-(3-methoxy-2-methylpropyl)phenyl]-2,6,6-trimethylheptanoyl]amino]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[7-(2-hydroxyethylsulfanyl)-2-[3-(3-methoxy-2-methylpropyl)phenyl]-2,6,6-trimethylheptanoyl]amino]-N-methylcarbamate
PubChem CID171076081
Molecular FormulaC29H50N2O5S
Molecular Weight538.80 g/mol
Exact Mass538.34
IUPAC Nametert-butyl N-[[7-(2-hydroxyethylsulfanyl)-2-[3-(3-methoxy-2-methylpropyl)phenyl]-2,6,6-trimethylheptanoyl]amino]-N-methylcarbamate
SMILESCOCC(C)Cc1cccc(C(C)(CCCC(C)(C)CSCCO)C(=O)NN(C)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C29H50N2O5S/c1-22(20-35-9)18-23-12-10-13-24(19-23)29(7,15-11-14-28(5,6)21-37-17-16-32)25(33)30-31(8)26(34)36-27(2,3)4/h10,12-13,19,22,32H,11,14-18,20-21H2,1-9H3,(H,30,33)
InChIKeyCURAYOKOCJZPPL-UHFFFAOYSA-N
XLogP5.59
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.80
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[3-[7-(2-hydroxyethylsulfanyl)-2,6,6-trimethyl-1-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1-oxoheptan-2-yl]phenyl]propanoate
CID 174261468
tert-butyl 7-(2-hydroxyethylsulfanyl)-2-(3-iodophenyl)-2,6,6-trimethylheptanoate
CID 171077016
tert-butyl 7-(2-hydroxyethylsulfanyl)-2-methyl-2-(3-methylphenyl)heptanoate
CID 171076026
ethyl 2-[3-[7-(2-ethoxy-2-oxoethyl)sulfanyl-2,6,6-trimethyl-1-(2-methylhydrazinyl)-1-oxoheptan-2-yl]phenyl]acetate
CID 171076297
ethyl 3-[3-[7-(2-hydroxyethylsulfonyl)-2,6,6-trimethyl-1-(2-methylhydrazinyl)-1-oxoheptan-2-yl]phenyl]-2-methylpropanoate
CID 171076768
tert-butyl N-[[3-(1-methoxypropan-2-ylamino)phenyl]methyl]-N-methylcarbamate
CID 103936292
(2R)-7-(2-hydroxyethylsulfonyl)-N',2,6,6-tetramethyl-2-(3-propylphenyl)heptanehydrazide
CID 174263551
(2R)-7-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfonyl]-2-[3-[(2R)-2-hydroxypropyl]phenyl]-2,6,6-trimethylheptanoic acid
CID 174263873
[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl] N,N-dimethylcarbamate
CID 10860245
methyl 1-[[3-[6-(1-acetylpyrazol-3-yl)oxy-5,5-difluoro-2-methyl-1-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1-oxohexan-2-yl]phenyl]methyl]cyclopropane-1-carboxylate
CID 176852505
tert-butyl 2-[3-(2-ethoxy-2-oxoethyl)phenyl]-7-hydroxy-2,6,6-trimethylheptanoate
CID 171077340
3-(3-tert-butylphenyl)-2-methylpropan-1-ol
CID 53466403

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[7-(2-hydroxyethylsulfanyl)-2-[3-(3-methoxy-2-methylpropyl)phenyl]-2,6,6-trimethylheptanoyl]amino]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[7-(2-hydroxyethylsulfanyl)-2-[3-(3-methoxy-2-methylpropyl)phenyl]-2,6,6-trimethylheptanoyl]amino]-N-methylcarbamate (CID 171076081) is tert-butyl N-[[7-(2-hydroxyethylsulfanyl)-2-[3-(3-methoxy-2-methylpropyl)phenyl]-2,6,6-trimethylheptanoyl]amino]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[7-(2-hydroxyethylsulfanyl)-2-[3-(3-methoxy-2-methylpropyl)phenyl]-2,6,6-trimethylheptanoyl]amino]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[7-(2-hydroxyethylsulfanyl)-2-[3-(3-methoxy-2-methylpropyl)phenyl]-2,6,6-trimethylheptanoyl]amino]-N-methylcarbamate is COCC(C)Cc1cccc(C(C)(CCCC(C)(C)CSCCO)C(=O)NN(C)C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[[7-(2-hydroxyethylsulfanyl)-2-[3-(3-methoxy-2-methylpropyl)phenyl]-2,6,6-trimethylheptanoyl]amino]-N-methylcarbamate?
The InChIKey is CURAYOKOCJZPPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H50N2O5S/c1-22(20-35-9)18-23-12-10-13-24(19-23)29(7,15-11-14-28(5,6)21-37-17-16-32)25(33)30-31(8)26(34)36-27(2,3)4/h10,12-13,19,22,32H,11,14-18,20-21H2,1-9H3,(H,30,33).
What are the key properties of tert-butyl N-[[7-(2-hydroxyethylsulfanyl)-2-[3-(3-methoxy-2-methylpropyl)phenyl]-2,6,6-trimethylheptanoyl]amino]-N-methylcarbamate?
tert-butyl N-[[7-(2-hydroxyethylsulfanyl)-2-[3-(3-methoxy-2-methylpropyl)phenyl]-2,6,6-trimethylheptanoyl]amino]-N-methylcarbamate has a molecular weight of 538.80 g/mol, XLogP of 5.59, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[7-(2-hydroxyethylsulfanyl)-2-[3-(3-methoxy-2-methylpropyl)phenyl]-2,6,6-trimethylheptanoyl]amino]-N-methylcarbamate is sourced from PubChem (CID 171076081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).