tert-butyl N-[1-[tert-butyl-[2-(cyclohexylamino)-1-(4-ethylphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate

C28H45N3O4S — CID 18058273

About tert-butyl N-[1-[tert-butyl-[2-(cyclohexylamino)-1-(4-ethylphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate

tert-butyl N-[1-[tert-butyl-[2-(cyclohexylamino)-1-(4-ethylphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (PubChem CID 18058273) has the molecular formula C28H45N3O4S and a molecular weight of 519.75 g/mol. Its IUPAC name is tert-butyl N-[1-[tert-butyl-[2-(cyclohexylamino)-1-(4-ethylphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[tert-butyl-[2-(cyclohexylamino)-1-(4-ethylphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
• PubChem CID: 18058273
• Molecular Formula: C28H45N3O4S
• Molecular Weight: 519.75 g/mol
• Exact Mass: 519.31
• IUPAC Name: tert-butyl N-[1-[tert-butyl-[2-(cyclohexylamino)-1-(4-ethylphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
• SMILES: CCc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C)(C)C)cc1
• InChI: InChI=1S/C28H45N3O4S/c1-8-19-14-16-20(17-15-19)23(24(32)29-21-12-10-9-11-13-21)31(27(2,3)4)25(33)22(18-36)30-26(34)35-28(5,6)7/h14-17,21-23,36H,8-13,18H2,1-7H3,(H,29,32)(H,30,34)
• InChIKey: JECWSIDIZXMGSB-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 87.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.75
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[tert-butyl-[2-(cyclohexylamino)-1-(4-ethylphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[tert-butyl-[2-(cyclohexylamino)-1-(4-ethylphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (CID 18058273) is tert-butyl N-[1-[tert-butyl-[2-(cyclohexylamino)-1-(4-ethylphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[tert-butyl-[2-(cyclohexylamino)-1-(4-ethylphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[tert-butyl-[2-(cyclohexylamino)-1-(4-ethylphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is CCc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C)(C)C)cc1.

What is the InChIKey of tert-butyl N-[1-[tert-butyl-[2-(cyclohexylamino)-1-(4-ethylphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?

The InChIKey is JECWSIDIZXMGSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45N3O4S/c1-8-19-14-16-20(17-15-19)23(24(32)29-21-12-10-9-11-13-21)31(27(2,3)4)25(33)22(18-36)30-26(34)35-28(5,6)7/h14-17,21-23,36H,8-13,18H2,1-7H3,(H,29,32)(H,30,34).

What are the key properties of tert-butyl N-[1-[tert-butyl-[2-(cyclohexylamino)-1-(4-ethylphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?

tert-butyl N-[1-[tert-butyl-[2-(cyclohexylamino)-1-(4-ethylphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate has a molecular weight of 519.75 g/mol, XLogP of 5.19, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[tert-butyl-[2-(cyclohexylamino)-1-(4-ethylphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is sourced from PubChem (CID 18058273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).