tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

C29H45N3O4S — CID 18027868

About tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (PubChem CID 18027868) has the molecular formula C29H45N3O4S and a molecular weight of 531.76 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 18027868
• Molecular Formula: C29H45N3O4S
• Molecular Weight: 531.76 g/mol
• Exact Mass: 531.31
• IUPAC Name: tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• SMILES: C=CCN(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C(=O)NC1CCCCC1)c1c(C)cccc1C
• InChI: InChI=1S/C29H45N3O4S/c1-8-18-32(27(34)23(17-19-37-7)31-28(35)36-29(4,5)6)25(24-20(2)13-12-14-21(24)3)26(33)30-22-15-10-9-11-16-22/h8,12-14,22-23,25H,1,9-11,15-19H2,2-7H3,(H,30,33)(H,31,35)
• InChIKey: XOKYRBKTHMGNIF-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.76
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (CID 18027868) is tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is C=CCN(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C(=O)NC1CCCCC1)c1c(C)cccc1C.

What is the InChIKey of tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The InChIKey is XOKYRBKTHMGNIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45N3O4S/c1-8-18-32(27(34)23(17-19-37-7)31-28(35)36-29(4,5)6)25(24-20(2)13-12-14-21(24)3)26(33)30-22-15-10-9-11-16-22/h8,12-14,22-23,25H,1,9-11,15-19H2,2-7H3,(H,30,33)(H,31,35).

What are the key properties of tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate has a molecular weight of 531.76 g/mol, XLogP of 5.45, 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-(2,6-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18027868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).