tert-butyl N-[1-[butyl-[2-(cyclohexylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

C30H49N3O4S — CID 18030103

IUPACtert-butyl N-[1-[butyl-[2-(cyclohexylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
SMILESCCCCN(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C(=O)NC1CCCCC1)c1ccc(C)cc1C
InChIInChI=1S/C30H49N3O4S/c1-8-9-18-33(28(35)25(17-19-38-7)32-29(36)37-30(4,5)6)26(24-16-15-21(2)20-22(24)3)27(34)31-23-13-11-10-12-14-23/h15-16,20,23,25-26H,8-14,17-19H2,1-7H3,(H,31,34)(H,32,36)
InChIKeySCEIAIXZGRVDBD-UHFFFAOYSA-N
MW547.81 g/mol
LogP6.07
Rot. Bonds12

About tert-butyl N-[1-[butyl-[2-(cyclohexylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[butyl-[2-(cyclohexylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (PubChem CID 18030103) has the molecular formula C30H49N3O4S and a molecular weight of 547.81 g/mol. Its IUPAC name is tert-butyl N-[1-[butyl-[2-(cyclohexylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[butyl-[2-(cyclohexylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
PubChem CID18030103
Molecular FormulaC30H49N3O4S
Molecular Weight547.81 g/mol
Exact Mass547.34
IUPAC Nametert-butyl N-[1-[butyl-[2-(cyclohexylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
SMILESCCCCN(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C(=O)NC1CCCCC1)c1ccc(C)cc1C
InChIInChI=1S/C30H49N3O4S/c1-8-9-18-33(28(35)25(17-19-38-7)32-29(36)37-30(4,5)6)26(24-16-15-21(2)20-22(24)3)27(34)31-23-13-11-10-12-14-23/h15-16,20,23,25-26H,8-14,17-19H2,1-7H3,(H,31,34)(H,32,36)
InChIKeySCEIAIXZGRVDBD-UHFFFAOYSA-N
XLogP6.07
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.81
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-pentylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18036373
tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-octylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18032093
tert-butyl N-[1-[[2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-heptylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18031810
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-heptylamino]-1-oxopropan-2-yl]carbamate
CID 18014713
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-pentylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18030748
tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-hexylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18031241
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-octylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18032173
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18028498
tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18028676
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-pentylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18036433
tert-butyl N-[1-[[2-(benzylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-pentylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18030674
tert-butyl N-[2-[butyl-[2-(cyclohexylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 18018703

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[butyl-[2-(cyclohexylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[butyl-[2-(cyclohexylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (CID 18030103) is tert-butyl N-[1-[butyl-[2-(cyclohexylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[butyl-[2-(cyclohexylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[butyl-[2-(cyclohexylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is CCCCN(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C(=O)NC1CCCCC1)c1ccc(C)cc1C.
What is the InChIKey of tert-butyl N-[1-[butyl-[2-(cyclohexylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The InChIKey is SCEIAIXZGRVDBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H49N3O4S/c1-8-9-18-33(28(35)25(17-19-38-7)32-29(36)37-30(4,5)6)26(24-16-15-21(2)20-22(24)3)27(34)31-23-13-11-10-12-14-23/h15-16,20,23,25-26H,8-14,17-19H2,1-7H3,(H,31,34)(H,32,36).
What are the key properties of tert-butyl N-[1-[butyl-[2-(cyclohexylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[1-[butyl-[2-(cyclohexylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate has a molecular weight of 547.81 g/mol, XLogP of 6.07, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[butyl-[2-(cyclohexylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18030103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).