tert-butyl N-[1-[cyclopropyl-[2-(2-methylanilino)-2-oxo-1-phenylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

C28H37N3O4S — CID 18027915

IUPACtert-butyl N-[1-[cyclopropyl-[2-(2-methylanilino)-2-oxo-1-phenylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
SMILESCSCCC(NC(=O)OC(C)(C)C)C(=O)N(C1CC1)C(C(=O)Nc1ccccc1C)c1ccccc1
InChIInChI=1S/C28H37N3O4S/c1-19-11-9-10-14-22(19)29-25(32)24(20-12-7-6-8-13-20)31(21-15-16-21)26(33)23(17-18-36-5)30-27(34)35-28(2,3)4/h6-14,21,23-24H,15-18H2,1-5H3,(H,29,32)(H,30,34)
InChIKeyHTTGLZMEYPKCOD-UHFFFAOYSA-N
MW511.69 g/mol
LogP5.31
Rot. Bonds10

About tert-butyl N-[1-[cyclopropyl-[2-(2-methylanilino)-2-oxo-1-phenylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[cyclopropyl-[2-(2-methylanilino)-2-oxo-1-phenylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (PubChem CID 18027915) has the molecular formula C28H37N3O4S and a molecular weight of 511.69 g/mol. Its IUPAC name is tert-butyl N-[1-[cyclopropyl-[2-(2-methylanilino)-2-oxo-1-phenylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[cyclopropyl-[2-(2-methylanilino)-2-oxo-1-phenylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
PubChem CID18027915
Molecular FormulaC28H37N3O4S
Molecular Weight511.69 g/mol
Exact Mass511.25
IUPAC Nametert-butyl N-[1-[cyclopropyl-[2-(2-methylanilino)-2-oxo-1-phenylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
SMILESCSCCC(NC(=O)OC(C)(C)C)C(=O)N(C1CC1)C(C(=O)Nc1ccccc1C)c1ccccc1
InChIInChI=1S/C28H37N3O4S/c1-19-11-9-10-14-22(19)29-25(32)24(20-12-7-6-8-13-20)31(21-15-16-21)26(33)23(17-18-36-5)30-27(34)35-28(2,3)4/h6-14,21,23-24H,15-18H2,1-5H3,(H,29,32)(H,30,34)
InChIKeyHTTGLZMEYPKCOD-UHFFFAOYSA-N
XLogP5.31
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.69
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[1-[cyclopropyl-[2-(2-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18027960
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-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18027908
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-[cyclopropyl-[2-(2,6-dimethylanilino)-1-(3-hydroxyphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18027993
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 N-[1-[[2-(tert-butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-cyclobutylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18029289
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-cyclopropylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18028022
tert-butyl N-[1-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18033618
tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18026730
tert-butyl N-[1-[butan-2-yl-[1-(4-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18030285
tert-butyl N-[5-amino-1-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18062118

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[cyclopropyl-[2-(2-methylanilino)-2-oxo-1-phenylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[cyclopropyl-[2-(2-methylanilino)-2-oxo-1-phenylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (CID 18027915) is tert-butyl N-[1-[cyclopropyl-[2-(2-methylanilino)-2-oxo-1-phenylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[cyclopropyl-[2-(2-methylanilino)-2-oxo-1-phenylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[cyclopropyl-[2-(2-methylanilino)-2-oxo-1-phenylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is CSCCC(NC(=O)OC(C)(C)C)C(=O)N(C1CC1)C(C(=O)Nc1ccccc1C)c1ccccc1.
What is the InChIKey of tert-butyl N-[1-[cyclopropyl-[2-(2-methylanilino)-2-oxo-1-phenylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The InChIKey is HTTGLZMEYPKCOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O4S/c1-19-11-9-10-14-22(19)29-25(32)24(20-12-7-6-8-13-20)31(21-15-16-21)26(33)23(17-18-36-5)30-27(34)35-28(2,3)4/h6-14,21,23-24H,15-18H2,1-5H3,(H,29,32)(H,30,34).
What are the key properties of tert-butyl N-[1-[cyclopropyl-[2-(2-methylanilino)-2-oxo-1-phenylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[1-[cyclopropyl-[2-(2-methylanilino)-2-oxo-1-phenylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate has a molecular weight of 511.69 g/mol, XLogP of 5.31, 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)-2-oxo-1-phenylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18027915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).