tert-butyl N-[1-[cyanomethyl-[1-(3,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

About tert-butyl N-[1-[cyanomethyl-[1-(3,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[cyanomethyl-[1-(3,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (PubChem CID 18027503) 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-(propan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Name	tert-butyl N-[1-[cyanomethyl-[1-(3,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
PubChem CID	18027503
Molecular Formula	C25H38N4O4S
Molecular Weight	490.67 g/mol
Exact Mass	490.26
IUPAC Name	tert-butyl N-[1-[cyanomethyl-[1-(3,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
SMILES	CSCCC(NC(=O)OC(C)(C)C)C(=O)N(CC#N)C(C(=O)NC(C)C)c1cc(C)cc(C)c1
InChI	InChI=1S/C25H38N4O4S/c1-16(2)27-22(30)21(19-14-17(3)13-18(4)15-19)29(11-10-26)23(31)20(9-12-34-8)28-24(32)33-25(5,6)7/h13-16,20-21H,9,11-12H2,1-8H3,(H,27,30)(H,28,32)
InChIKey	WLGHLIOXYGNUGF-UHFFFAOYSA-N
XLogP	3.87
TPSA	111.53 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	10
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.67
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[cyanomethyl-[1-(3,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of 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) is tert-butyl N-[1-[cyanomethyl-[1-(3,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[cyanomethyl-[1-(3,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[cyanomethyl-[1-(3,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is CSCCC(NC(=O)OC(C)(C)C)C(=O)N(CC#N)C(C(=O)NC(C)C)c1cc(C)cc(C)c1.

What is the InChIKey of tert-butyl N-[1-[cyanomethyl-[1-(3,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The InChIKey is WLGHLIOXYGNUGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N4O4S/c1-16(2)27-22(30)21(19-14-17(3)13-18(4)15-19)29(11-10-26)23(31)20(9-12-34-8)28-24(32)33-25(5,6)7/h13-16,20-21H,9,11-12H2,1-8H3,(H,27,30)(H,28,32).

What are the key properties of tert-butyl N-[1-[cyanomethyl-[1-(3,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[1-[cyanomethyl-[1-(3,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate has a molecular weight of 490.67 g/mol, XLogP of 3.87, 10 rotatable bonds, 2 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-(propan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18027503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).