tert-butyl N-[1-[butan-2-yl-[1-(4-ethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

C31H45N3O5S — CID 18030349

IUPACtert-butyl N-[1-[butan-2-yl-[1-(4-ethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
SMILESCCc1ccc(C(C(=O)Nc2ccc(OC)cc2)N(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C)CC)cc1
InChIInChI=1S/C31H45N3O5S/c1-9-21(3)34(29(36)26(19-20-40-8)33-30(37)39-31(4,5)6)27(23-13-11-22(10-2)12-14-23)28(35)32-24-15-17-25(38-7)18-16-24/h11-18,21,26-27H,9-10,19-20H2,1-8H3,(H,32,35)(H,33,37)
InChIKeyNTCFIFSCODURTC-UHFFFAOYSA-N
MW571.78 g/mol
LogP6.21
Rot. Bonds13

About tert-butyl N-[1-[butan-2-yl-[1-(4-ethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[butan-2-yl-[1-(4-ethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (PubChem CID 18030349) has the molecular formula C31H45N3O5S and a molecular weight of 571.78 g/mol. Its IUPAC name is tert-butyl N-[1-[butan-2-yl-[1-(4-ethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[butan-2-yl-[1-(4-ethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
PubChem CID18030349
Molecular FormulaC31H45N3O5S
Molecular Weight571.78 g/mol
Exact Mass571.31
IUPAC Nametert-butyl N-[1-[butan-2-yl-[1-(4-ethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
SMILESCCc1ccc(C(C(=O)Nc2ccc(OC)cc2)N(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C)CC)cc1
InChIInChI=1S/C31H45N3O5S/c1-9-21(3)34(29(36)26(19-20-40-8)33-30(37)39-31(4,5)6)27(23-13-11-22(10-2)12-14-23)28(35)32-24-15-17-25(38-7)18-16-24/h11-18,21,26-27H,9-10,19-20H2,1-8H3,(H,32,35)(H,33,37)
InChIKeyNTCFIFSCODURTC-UHFFFAOYSA-N
XLogP6.21
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.78
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[1-[[1-(4-ethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18031489
tert-butyl N-[1-[tert-butyl-[1-(4-ethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18029779
tert-butyl N-[1-[butan-2-yl-[1-(4-ethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18013249
tert-butyl N-[1-[butyl-[1-(4-ethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18030064
tert-butyl N-[1-[butan-2-yl-[1-(4-ethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18210641
tert-butyl N-[1-[butan-2-yl-[2-(butylamino)-1-(4-ethylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18030340
tert-butyl N-[1-[[1-(4-ethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-propan-2-ylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18034624
tert-butyl N-[1-[[1-(4-ethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18057424
tert-butyl N-[1-[[1-(4-hydroxy-3-methylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-propan-2-ylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18029044
tert-butyl N-[1-[[1-(3-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18031414
tert-butyl N-[1-[butan-2-yl-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18058699
methyl 2-[[2-(4-ethylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetate
CID 18031492

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[butan-2-yl-[1-(4-ethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[butan-2-yl-[1-(4-ethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (CID 18030349) is tert-butyl N-[1-[butan-2-yl-[1-(4-ethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[butan-2-yl-[1-(4-ethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[butan-2-yl-[1-(4-ethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is CCc1ccc(C(C(=O)Nc2ccc(OC)cc2)N(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C)CC)cc1.
What is the InChIKey of tert-butyl N-[1-[butan-2-yl-[1-(4-ethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The InChIKey is NTCFIFSCODURTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45N3O5S/c1-9-21(3)34(29(36)26(19-20-40-8)33-30(37)39-31(4,5)6)27(23-13-11-22(10-2)12-14-23)28(35)32-24-15-17-25(38-7)18-16-24/h11-18,21,26-27H,9-10,19-20H2,1-8H3,(H,32,35)(H,33,37).
What are the key properties of tert-butyl N-[1-[butan-2-yl-[1-(4-ethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[1-[butan-2-yl-[1-(4-ethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate has a molecular weight of 571.78 g/mol, XLogP of 6.21, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[butan-2-yl-[1-(4-ethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18030349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).