tert-butyl N-[1-[cyanomethyl-[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

About tert-butyl N-[1-[cyanomethyl-[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[cyanomethyl-[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (PubChem CID 18027568) has the molecular formula C28H42N4O4S and a molecular weight of 530.74 g/mol. Its IUPAC name is tert-butyl N-[1-[cyanomethyl-[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Name	tert-butyl N-[1-[cyanomethyl-[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
PubChem CID	18027568
Molecular Formula	C28H42N4O4S
Molecular Weight	530.74 g/mol
Exact Mass	530.29
IUPAC Name	tert-butyl N-[1-[cyanomethyl-[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
SMILES	CSCCC(NC(=O)OC(C)(C)C)C(=O)N(CC#N)C(C(=O)NC1CCCCC1)c1ccc(C)c(C)c1
InChI	InChI=1S/C28H42N4O4S/c1-19-12-13-21(18-20(19)2)24(25(33)30-22-10-8-7-9-11-22)32(16-15-29)26(34)23(14-17-37-6)31-27(35)36-28(3,4)5/h12-13,18,22-24H,7-11,14,16-17H2,1-6H3,(H,30,33)(H,31,35)
InChIKey	CJSVBNUKASJMPA-UHFFFAOYSA-N
XLogP	4.79
TPSA	111.53 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	10
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.74
LogP ≤ 5	4.79
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-[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[cyanomethyl-[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (CID 18027568) is tert-butyl N-[1-[cyanomethyl-[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[cyanomethyl-[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[cyanomethyl-[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is CSCCC(NC(=O)OC(C)(C)C)C(=O)N(CC#N)C(C(=O)NC1CCCCC1)c1ccc(C)c(C)c1.

What is the InChIKey of tert-butyl N-[1-[cyanomethyl-[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The InChIKey is CJSVBNUKASJMPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N4O4S/c1-19-12-13-21(18-20(19)2)24(25(33)30-22-10-8-7-9-11-22)32(16-15-29)26(34)23(14-17-37-6)31-27(35)36-28(3,4)5/h12-13,18,22-24H,7-11,14,16-17H2,1-6H3,(H,30,33)(H,31,35).

What are the key properties of tert-butyl N-[1-[cyanomethyl-[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[1-[cyanomethyl-[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate has a molecular weight of 530.74 g/mol, XLogP of 4.79, 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-[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18027568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).