tert-butyl N-[1-[[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]-octylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

C34H51N3O4S — CID 18031908

IUPACtert-butyl N-[1-[[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]-octylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
SMILESCCCCCCCCN(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C(=O)Nc1c(C)cccc1C)c1ccccc1
InChIInChI=1S/C34H51N3O4S/c1-8-9-10-11-12-16-23-37(32(39)28(22-24-42-7)35-33(40)41-34(4,5)6)30(27-20-14-13-15-21-27)31(38)36-29-25(2)18-17-19-26(29)3/h13-15,17-21,28,30H,8-12,16,22-24H2,1-7H3,(H,35,40)(H,36,38)
InChIKeyOWLMHVAGCJWYGN-UHFFFAOYSA-N
MW597.87 g/mol
LogP7.82
Rot. Bonds16

About tert-butyl N-[1-[[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]-octylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]-octylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (PubChem CID 18031908) has the molecular formula C34H51N3O4S and a molecular weight of 597.87 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]-octylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]-octylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
PubChem CID18031908
Molecular FormulaC34H51N3O4S
Molecular Weight597.87 g/mol
Exact Mass597.36
IUPAC Nametert-butyl N-[1-[[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]-octylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
SMILESCCCCCCCCN(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C(=O)Nc1c(C)cccc1C)c1ccccc1
InChIInChI=1S/C34H51N3O4S/c1-8-9-10-11-12-16-23-37(32(39)28(22-24-42-7)35-33(40)41-34(4,5)6)30(27-20-14-13-15-21-27)31(38)36-29-25(2)18-17-19-26(29)3/h13-15,17-21,28,30H,8-12,16,22-24H2,1-7H3,(H,35,40)(H,36,38)
InChIKeyOWLMHVAGCJWYGN-UHFFFAOYSA-N
XLogP7.82
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.87
LogP ≤ 57.82
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-[[2-(2,6-dimethylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-hexylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18031158
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-octylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18032118
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-hexylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18031233
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-hydroxyphenyl)-2-oxoethyl]-heptylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18031712
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3-methylphenyl)-2-oxoethyl]-propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18028533
tert-butyl N-[4-amino-1-[[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]-heptylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18054423
tert-butyl N-[4-amino-1-[[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]-hexylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18053853
tert-butyl N-[4-methylsulfanyl-1-oxo-1-[[2-oxo-2-(pentylamino)-1-phenylethyl]-pentylamino]butan-2-yl]carbamate
CID 18030477
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-hexylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18031322
tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-pentylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18030720
tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-octylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18032130
tert-butyl N-[1-[hexyl-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18031051

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]-octylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]-octylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (CID 18031908) is tert-butyl N-[1-[[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]-octylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]-octylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]-octylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is CCCCCCCCN(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C(=O)Nc1c(C)cccc1C)c1ccccc1.
What is the InChIKey of tert-butyl N-[1-[[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]-octylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The InChIKey is OWLMHVAGCJWYGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H51N3O4S/c1-8-9-10-11-12-16-23-37(32(39)28(22-24-42-7)35-33(40)41-34(4,5)6)30(27-20-14-13-15-21-27)31(38)36-29-25(2)18-17-19-26(29)3/h13-15,17-21,28,30H,8-12,16,22-24H2,1-7H3,(H,35,40)(H,36,38).
What are the key properties of tert-butyl N-[1-[[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]-octylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]-octylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate has a molecular weight of 597.87 g/mol, XLogP of 7.82, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]-octylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18031908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).