tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-pentylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate

C30H43N3O5S — CID 18059224

IUPACtert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-pentylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
SMILESCCCCCN(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc(OC)cc1)c1c(C)cccc1C
InChIInChI=1S/C30H43N3O5S/c1-8-9-10-18-33(28(35)24(19-39)32-29(36)38-30(4,5)6)26(25-20(2)12-11-13-21(25)3)27(34)31-22-14-16-23(37-7)17-15-22/h11-17,24,26,39H,8-10,18-19H2,1-7H3,(H,31,34)(H,32,36)
InChIKeyNTOCJCXYFPZYJP-UHFFFAOYSA-N
MW557.76 g/mol
LogP5.83
Rot. Bonds12

About tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-pentylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate

tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-pentylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (PubChem CID 18059224) has the molecular formula C30H43N3O5S and a molecular weight of 557.76 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-pentylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-pentylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
PubChem CID18059224
Molecular FormulaC30H43N3O5S
Molecular Weight557.76 g/mol
Exact Mass557.29
IUPAC Nametert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-pentylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
SMILESCCCCCN(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc(OC)cc1)c1c(C)cccc1C
InChIInChI=1S/C30H43N3O5S/c1-8-9-10-18-33(28(35)24(19-39)32-29(36)38-30(4,5)6)26(25-20(2)12-11-13-21(25)3)27(34)31-22-14-16-23(37-7)17-15-22/h11-17,24,26,39H,8-10,18-19H2,1-7H3,(H,31,34)(H,32,36)
InChIKeyNTOCJCXYFPZYJP-UHFFFAOYSA-N
XLogP5.83
TPSA96.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.76
LogP ≤ 55.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-[[2-(4-methoxyanilino)-1-(2-methylphenyl)-2-oxoethyl]-pentylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18059014
tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-pentylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18047824
tert-butyl N-[5-amino-1-[[1-(2,6-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18066349
tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-octylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18032149
tert-butyl N-[1-[[1-(4-ethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-pentylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18059134
tert-butyl N-[1-[heptyl-[1-(3-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18060199
tert-butyl N-[1-[[2-(tert-butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-hexylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18059784
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-octylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18060647
tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-octylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18037846
tert-butyl N-[1-[heptyl-[2-(4-methoxyanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18048754
tert-butyl N-[1-[heptyl-[1-(2-hydroxy-3-methylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18048904
tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-pentylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18216713

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-pentylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-pentylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (CID 18059224) is tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-pentylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-pentylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-pentylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is CCCCCN(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc(OC)cc1)c1c(C)cccc1C.
What is the InChIKey of tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-pentylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?
The InChIKey is NTOCJCXYFPZYJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N3O5S/c1-8-9-10-18-33(28(35)24(19-39)32-29(36)38-30(4,5)6)26(25-20(2)12-11-13-21(25)3)27(34)31-22-14-16-23(37-7)17-15-22/h11-17,24,26,39H,8-10,18-19H2,1-7H3,(H,31,34)(H,32,36).
What are the key properties of tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-pentylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?
tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-pentylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate has a molecular weight of 557.76 g/mol, XLogP of 5.83, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-pentylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is sourced from PubChem (CID 18059224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).