tert-butyl N-[1-[cyanomethyl-[2-(cyclohexylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

About tert-butyl N-[1-[cyanomethyl-[2-(cyclohexylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[cyanomethyl-[2-(cyclohexylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 18038983) has the molecular formula C28H42N4O4 and a molecular weight of 498.67 g/mol. Its IUPAC name is tert-butyl N-[1-[cyanomethyl-[2-(cyclohexylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Name	tert-butyl N-[1-[cyanomethyl-[2-(cyclohexylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID	18038983
Molecular Formula	C28H42N4O4
Molecular Weight	498.67 g/mol
Exact Mass	498.32
IUPAC Name	tert-butyl N-[1-[cyanomethyl-[2-(cyclohexylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILES	Cc1cccc(C)c1C(C(=O)NC1CCCCC1)N(CC#N)C(=O)C(NC(=O)OC(C)(C)C)C(C)C
InChI	InChI=1S/C28H42N4O4/c1-18(2)23(31-27(35)36-28(5,6)7)26(34)32(17-16-29)24(22-19(3)12-11-13-20(22)4)25(33)30-21-14-9-8-10-15-21/h11-13,18,21,23-24H,8-10,14-15,17H2,1-7H3,(H,30,33)(H,31,35)
InChIKey	JYHFTVLLYSKPLB-UHFFFAOYSA-N
XLogP	4.69
TPSA	111.53 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	8
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.67
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-(2,6-dimethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[cyanomethyl-[2-(cyclohexylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 18038983) is tert-butyl N-[1-[cyanomethyl-[2-(cyclohexylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[cyanomethyl-[2-(cyclohexylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[cyanomethyl-[2-(cyclohexylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is Cc1cccc(C)c1C(C(=O)NC1CCCCC1)N(CC#N)C(=O)C(NC(=O)OC(C)(C)C)C(C)C.

What is the InChIKey of tert-butyl N-[1-[cyanomethyl-[2-(cyclohexylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is JYHFTVLLYSKPLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N4O4/c1-18(2)23(31-27(35)36-28(5,6)7)26(34)32(17-16-29)24(22-19(3)12-11-13-20(22)4)25(33)30-21-14-9-8-10-15-21/h11-13,18,21,23-24H,8-10,14-15,17H2,1-7H3,(H,30,33)(H,31,35).

What are the key properties of tert-butyl N-[1-[cyanomethyl-[2-(cyclohexylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[1-[cyanomethyl-[2-(cyclohexylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 498.67 g/mol, XLogP of 4.69, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[cyanomethyl-[2-(cyclohexylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18038983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).