tert-butyl N-[1-[cyanomethyl-[1-(3,5-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate

C25H38N4O4S — CID 18056006

IUPACtert-butyl N-[1-[cyanomethyl-[1-(3,5-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
SMILESCCCC(C)NC(=O)C(c1cc(C)cc(C)c1)N(CC#N)C(=O)C(CS)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H38N4O4S/c1-8-9-18(4)27-22(30)21(19-13-16(2)12-17(3)14-19)29(11-10-26)23(31)20(15-34)28-24(32)33-25(5,6)7/h12-14,18,20-21,34H,8-9,11,15H2,1-7H3,(H,27,30)(H,28,32)
InChIKeyQLTGGTNCFUXRPP-UHFFFAOYSA-N
MW490.67 g/mol
LogP3.82
Rot. Bonds10

About tert-butyl N-[1-[cyanomethyl-[1-(3,5-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate

tert-butyl N-[1-[cyanomethyl-[1-(3,5-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (PubChem CID 18056006) has the molecular formula C25H38N4O4S and a molecular weight of 490.67 g/mol. Its IUPAC name is tert-butyl N-[1-[cyanomethyl-[1-(3,5-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[cyanomethyl-[1-(3,5-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
PubChem CID18056006
Molecular FormulaC25H38N4O4S
Molecular Weight490.67 g/mol
Exact Mass490.26
IUPAC Nametert-butyl N-[1-[cyanomethyl-[1-(3,5-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
SMILESCCCC(C)NC(=O)C(c1cc(C)cc(C)c1)N(CC#N)C(=O)C(CS)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H38N4O4S/c1-8-9-18(4)27-22(30)21(19-13-16(2)12-17(3)14-19)29(11-10-26)23(31)20(15-34)28-24(32)33-25(5,6)7/h12-14,18,20-21,34H,8-9,11,15H2,1-7H3,(H,27,30)(H,28,32)
InChIKeyQLTGGTNCFUXRPP-UHFFFAOYSA-N
XLogP3.82
TPSA111.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.67
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-[butyl-[1-(3,5-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18058571
tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-hexylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18059711
tert-butyl N-[1-[cyanomethyl-[1-(3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18055883
tert-butyl N-[1-[cyanomethyl-[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18033311
tert-butyl N-[1-[cyanomethyl-[1-(3,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18027503
tert-butyl N-[1-[[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18055884
tert-butyl N-[5-amino-1-[cyanomethyl-[1-(3,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18061703
tert-butyl N-[1-[[2-(butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1-oxopropan-2-yl]carbamate
CID 18010405
tert-butyl N-[1-[cyanomethyl-[1-(4-ethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18010391
tert-butyl N-[1-[butyl-[1-(3,5-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18035771
tert-butyl N-[1-[cyanomethyl-[1-(2,5-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18010496
tert-butyl N-[1-[hexyl-[1-(4-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18059606

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[cyanomethyl-[1-(3,5-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[cyanomethyl-[1-(3,5-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (CID 18056006) is tert-butyl N-[1-[cyanomethyl-[1-(3,5-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[cyanomethyl-[1-(3,5-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[cyanomethyl-[1-(3,5-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is CCCC(C)NC(=O)C(c1cc(C)cc(C)c1)N(CC#N)C(=O)C(CS)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[cyanomethyl-[1-(3,5-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?
The InChIKey is QLTGGTNCFUXRPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N4O4S/c1-8-9-18(4)27-22(30)21(19-13-16(2)12-17(3)14-19)29(11-10-26)23(31)20(15-34)28-24(32)33-25(5,6)7/h12-14,18,20-21,34H,8-9,11,15H2,1-7H3,(H,27,30)(H,28,32).
What are the key properties of tert-butyl N-[1-[cyanomethyl-[1-(3,5-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?
tert-butyl N-[1-[cyanomethyl-[1-(3,5-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate has a molecular weight of 490.67 g/mol, XLogP of 3.82, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[cyanomethyl-[1-(3,5-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is sourced from PubChem (CID 18056006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).