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

C25H36N4O5S — CID 18056113

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

tert-butyl N-[1-[cyanomethyl-[2-(cyclohexylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (PubChem CID 18056113) has the molecular formula C25H36N4O5S and a molecular weight of 504.65 g/mol. Its IUPAC name is tert-butyl N-[1-[cyanomethyl-[2-(cyclohexylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[cyanomethyl-[2-(cyclohexylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
• PubChem CID: 18056113
• Molecular Formula: C25H36N4O5S
• Molecular Weight: 504.65 g/mol
• Exact Mass: 504.24
• IUPAC Name: tert-butyl N-[1-[cyanomethyl-[2-(cyclohexylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
• SMILES: Cc1cc(C(C(=O)NC2CCCCC2)N(CC#N)C(=O)C(CS)NC(=O)OC(C)(C)C)ccc1O
• InChI: InChI=1S/C25H36N4O5S/c1-16-14-17(10-11-20(16)30)21(22(31)27-18-8-6-5-7-9-18)29(13-12-26)23(32)19(15-35)28-24(33)34-25(2,3)4/h10-11,14,18-19,21,30,35H,5-9,13,15H2,1-4H3,(H,27,31)(H,28,33)
• InChIKey: DCTPMGAQOHPSTB-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 131.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.65
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[1-[cyanomethyl-[2-(cyclohexylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (CID 18056113) is tert-butyl N-[1-[cyanomethyl-[2-(cyclohexylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[cyanomethyl-[2-(cyclohexylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is Cc1cc(C(C(=O)NC2CCCCC2)N(CC#N)C(=O)C(CS)NC(=O)OC(C)(C)C)ccc1O.

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

The InChIKey is DCTPMGAQOHPSTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O5S/c1-16-14-17(10-11-20(16)30)21(22(31)27-18-8-6-5-7-9-18)29(13-12-26)23(32)19(15-35)28-24(33)34-25(2,3)4/h10-11,14,18-19,21,30,35H,5-9,13,15H2,1-4H3,(H,27,31)(H,28,33).

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

tert-butyl N-[1-[cyanomethyl-[2-(cyclohexylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate has a molecular weight of 504.65 g/mol, XLogP of 3.37, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[cyanomethyl-[2-(cyclohexylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is sourced from PubChem (CID 18056113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).