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

C31H51N3O4S — CID 18030973

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

tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (PubChem CID 18030973) has the molecular formula C31H51N3O4S and a molecular weight of 561.83 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 18030973
• Molecular Formula: C31H51N3O4S
• Molecular Weight: 561.83 g/mol
• Exact Mass: 561.36
• IUPAC Name: tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• SMILES: CCC(C)(C)N(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C(=O)NC1CCCCC1)c1cccc(C)c1C
• InChI: InChI=1S/C31H51N3O4S/c1-10-31(7,8)34(28(36)25(19-20-39-9)33-29(37)38-30(4,5)6)26(24-18-14-15-21(2)22(24)3)27(35)32-23-16-12-11-13-17-23/h14-15,18,23,25-26H,10-13,16-17,19-20H2,1-9H3,(H,32,35)(H,33,37)
• InChIKey: YGCIBESDQSGHPH-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.83
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (CID 18030973) is tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is CCC(C)(C)N(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C(=O)NC1CCCCC1)c1cccc(C)c1C.

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

The InChIKey is YGCIBESDQSGHPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H51N3O4S/c1-10-31(7,8)34(28(36)25(19-20-39-9)33-29(37)38-30(4,5)6)26(24-18-14-15-21(2)22(24)3)27(35)32-23-16-12-11-13-17-23/h14-15,18,23,25-26H,10-13,16-17,19-20H2,1-9H3,(H,32,35)(H,33,37).

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

tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate has a molecular weight of 561.83 g/mol, XLogP of 6.46, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18030973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).