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

C28H42N4O4S — CID 18027553

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

tert-butyl N-[1-[cyanomethyl-[2-(cyclohexylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (PubChem CID 18027553) 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-(2,3-dimethylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[cyanomethyl-[2-(cyclohexylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 18027553
• Molecular Formula: C28H42N4O4S
• Molecular Weight: 530.74 g/mol
• Exact Mass: 530.29
• IUPAC Name: tert-butyl N-[1-[cyanomethyl-[2-(cyclohexylamino)-1-(2,3-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)c1cccc(C)c1C
• InChI: InChI=1S/C28H42N4O4S/c1-19-11-10-14-22(20(19)2)24(25(33)30-21-12-8-7-9-13-21)32(17-16-29)26(34)23(15-18-37-6)31-27(35)36-28(3,4)5/h10-11,14,21,23-24H,7-9,12-13,15,17-18H2,1-6H3,(H,30,33)(H,31,35)
• InChIKey: XAPYZZNQNKYRNE-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 111.53 Ų
• 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'}

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[1-[cyanomethyl-[2-(cyclohexylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (CID 18027553) is tert-butyl N-[1-[cyanomethyl-[2-(cyclohexylamino)-1-(2,3-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-(2,3-dimethylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[cyanomethyl-[2-(cyclohexylamino)-1-(2,3-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)c1cccc(C)c1C.

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

The InChIKey is XAPYZZNQNKYRNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N4O4S/c1-19-11-10-14-22(20(19)2)24(25(33)30-21-12-8-7-9-13-21)32(17-16-29)26(34)23(15-18-37-6)31-27(35)36-28(3,4)5/h10-11,14,21,23-24H,7-9,12-13,15,17-18H2,1-6H3,(H,30,33)(H,31,35).

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

tert-butyl N-[1-[cyanomethyl-[2-(cyclohexylamino)-1-(2,3-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-(2,3-dimethylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18027553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).