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

C26H39N3O5S — CID 18057643

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

tert-butyl N-[1-[cyclobutyl-[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (PubChem CID 18057643) has the molecular formula C26H39N3O5S and a molecular weight of 505.68 g/mol. Its IUPAC name is tert-butyl N-[1-[cyclobutyl-[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[cyclobutyl-[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
• PubChem CID: 18057643
• Molecular Formula: C26H39N3O5S
• Molecular Weight: 505.68 g/mol
• Exact Mass: 505.26
• IUPAC Name: tert-butyl N-[1-[cyclobutyl-[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC(CS)C(=O)N(C1CCC1)C(C(=O)NC1CCCCC1)c1ccc(O)cc1
• InChI: InChI=1S/C26H39N3O5S/c1-26(2,3)34-25(33)28-21(16-35)24(32)29(19-10-7-11-19)22(17-12-14-20(30)15-13-17)23(31)27-18-8-5-4-6-9-18/h12-15,18-19,21-22,30,35H,4-11,16H2,1-3H3,(H,27,31)(H,28,33)
• InChIKey: GRUQMOHESNGTHW-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 107.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.68
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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-[cyclobutyl-[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[cyclobutyl-[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (CID 18057643) is tert-butyl N-[1-[cyclobutyl-[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[cyclobutyl-[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is CC(C)(C)OC(=O)NC(CS)C(=O)N(C1CCC1)C(C(=O)NC1CCCCC1)c1ccc(O)cc1.

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

The InChIKey is GRUQMOHESNGTHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N3O5S/c1-26(2,3)34-25(33)28-21(16-35)24(32)29(19-10-7-11-19)22(17-12-14-20(30)15-13-17)23(31)27-18-8-5-4-6-9-18/h12-15,18-19,21-22,30,35H,4-11,16H2,1-3H3,(H,27,31)(H,28,33).

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

tert-butyl N-[1-[cyclobutyl-[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate has a molecular weight of 505.68 g/mol, XLogP of 4.09, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[cyclobutyl-[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is sourced from PubChem (CID 18057643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).