tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

C27H45N3O4S — CID 18026966

IUPACtert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
SMILESCCCC(C)NC(=O)C(c1ccc(C)cc1C)N(CC)C(=O)C(CCSC)NC(=O)OC(C)(C)C
InChIInChI=1S/C27H45N3O4S/c1-10-12-20(5)28-24(31)23(21-14-13-18(3)17-19(21)4)30(11-2)25(32)22(15-16-35-9)29-26(33)34-27(6,7)8/h13-14,17,20,22-23H,10-12,15-16H2,1-9H3,(H,28,31)(H,29,33)
InChIKeyADRMTUZZSBDMKA-UHFFFAOYSA-N
MW507.74 g/mol
LogP5.14
Rot. Bonds12

About tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (PubChem CID 18026966) has the molecular formula C27H45N3O4S and a molecular weight of 507.74 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
PubChem CID18026966
Molecular FormulaC27H45N3O4S
Molecular Weight507.74 g/mol
Exact Mass507.31
IUPAC Nametert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
SMILESCCCC(C)NC(=O)C(c1ccc(C)cc1C)N(CC)C(=O)C(CCSC)NC(=O)OC(C)(C)C
InChIInChI=1S/C27H45N3O4S/c1-10-12-20(5)28-24(31)23(21-14-13-18(3)17-19(21)4)30(11-2)25(32)22(15-16-35-9)29-26(33)34-27(6,7)8/h13-14,17,20,22-23H,10-12,15-16H2,1-9H3,(H,28,31)(H,29,33)
InChIKeyADRMTUZZSBDMKA-UHFFFAOYSA-N
XLogP5.14
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.74
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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-[[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-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-methylbutan-2-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18030956
tert-butyl N-[1-[ethyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18026951
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-[ethyl-[1-(4-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18026861
tert-butyl N-[1-[methyl-[1-(4-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18026546
tert-butyl N-[1-[butan-2-yl-[1-(2,5-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18030446
tert-butyl N-[1-[butyl-[1-(2-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18029936
tert-butyl N-[5-amino-1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18062876
tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18056891

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (CID 18026966) is tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is CCCC(C)NC(=O)C(c1ccc(C)cc1C)N(CC)C(=O)C(CCSC)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The InChIKey is ADRMTUZZSBDMKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45N3O4S/c1-10-12-20(5)28-24(31)23(21-14-13-18(3)17-19(21)4)30(11-2)25(32)22(15-16-35-9)29-26(33)34-27(6,7)8/h13-14,17,20,22-23H,10-12,15-16H2,1-9H3,(H,28,31)(H,29,33).
What are the key properties of tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate has a molecular weight of 507.74 g/mol, XLogP of 5.14, 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-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18026966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).