tert-butyl N-[1-[cyclopropyl-[2-(2-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

C29H39N3O4S — CID 18027960

IUPACtert-butyl N-[1-[cyclopropyl-[2-(2-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
SMILESCSCCC(NC(=O)OC(C)(C)C)C(=O)N(C1CC1)C(C(=O)Nc1ccccc1C)c1cccc(C)c1
InChIInChI=1S/C29H39N3O4S/c1-19-10-9-12-21(18-19)25(26(33)30-23-13-8-7-11-20(23)2)32(22-14-15-22)27(34)24(16-17-37-6)31-28(35)36-29(3,4)5/h7-13,18,22,24-25H,14-17H2,1-6H3,(H,30,33)(H,31,35)
InChIKeyPSXUMOQIYKIRIR-UHFFFAOYSA-N
MW525.72 g/mol
LogP5.62
Rot. Bonds10

About tert-butyl N-[1-[cyclopropyl-[2-(2-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[cyclopropyl-[2-(2-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (PubChem CID 18027960) has the molecular formula C29H39N3O4S and a molecular weight of 525.72 g/mol. Its IUPAC name is tert-butyl N-[1-[cyclopropyl-[2-(2-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[cyclopropyl-[2-(2-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
PubChem CID18027960
Molecular FormulaC29H39N3O4S
Molecular Weight525.72 g/mol
Exact Mass525.27
IUPAC Nametert-butyl N-[1-[cyclopropyl-[2-(2-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
SMILESCSCCC(NC(=O)OC(C)(C)C)C(=O)N(C1CC1)C(C(=O)Nc1ccccc1C)c1cccc(C)c1
InChIInChI=1S/C29H39N3O4S/c1-19-10-9-12-21(18-19)25(26(33)30-23-13-8-7-11-20(23)2)32(22-14-15-22)27(34)24(16-17-37-6)31-28(35)36-29(3,4)5/h7-13,18,22,24-25H,14-17H2,1-6H3,(H,30,33)(H,31,35)
InChIKeyPSXUMOQIYKIRIR-UHFFFAOYSA-N
XLogP5.62
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.72
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[1-[cyclopropyl-[2-(2-methylanilino)-2-oxo-1-phenylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18027915
tert-butyl N-[1-[cyclopropyl-[1-(4-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18028020
tert-butyl N-[1-[cyclopropyl-[2-(2,6-dimethylanilino)-1-(3-hydroxyphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18027993
tert-butyl N-[1-[cyclobutyl-[1-(2,3-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18029265
tert-butyl N-[1-[cyclobutyl-[1-(3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18029101
tert-butyl N-[1-[cyclopropyl-[2-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18027908
tert-butyl N-[1-[cyclopropyl-[1-(2,6-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18028148
tert-butyl 2-[[2-[cyclobutyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(3-methylphenyl)acetyl]amino]-3-phenylpropanoate
CID 18029105
tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-hydroxyethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18028365
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18029387
tert-butyl N-[1-[cyclopropyl-[1-(3,4-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18045240
tert-butyl N-[1-[cyclopropyl-[1-(3-ethenylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18045150

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[cyclopropyl-[2-(2-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[cyclopropyl-[2-(2-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (CID 18027960) is tert-butyl N-[1-[cyclopropyl-[2-(2-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[cyclopropyl-[2-(2-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[cyclopropyl-[2-(2-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is CSCCC(NC(=O)OC(C)(C)C)C(=O)N(C1CC1)C(C(=O)Nc1ccccc1C)c1cccc(C)c1.
What is the InChIKey of tert-butyl N-[1-[cyclopropyl-[2-(2-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The InChIKey is PSXUMOQIYKIRIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O4S/c1-19-10-9-12-21(18-19)25(26(33)30-23-13-8-7-11-20(23)2)32(22-14-15-22)27(34)24(16-17-37-6)31-28(35)36-29(3,4)5/h7-13,18,22,24-25H,14-17H2,1-6H3,(H,30,33)(H,31,35).
What are the key properties of tert-butyl N-[1-[cyclopropyl-[2-(2-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[1-[cyclopropyl-[2-(2-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate has a molecular weight of 525.72 g/mol, XLogP of 5.62, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[cyclopropyl-[2-(2-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18027960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).