tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-ethynylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate

C32H41N3O5 — CID 18067213

About tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-ethynylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-ethynylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 18067213) has the molecular formula C32H41N3O5 and a molecular weight of 547.70 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-ethynylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-ethynylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
• PubChem CID: 18067213
• Molecular Formula: C32H41N3O5
• Molecular Weight: 547.70 g/mol
• Exact Mass: 547.30
• IUPAC Name: tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-ethynylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
• SMILES: C#CN(C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(C(=O)NC1CCCCC1)c1cc(C)ccc1C
• InChI: InChI=1S/C32H41N3O5/c1-7-35(28(26-19-21(2)13-14-22(26)3)29(37)33-24-11-9-8-10-12-24)30(38)27(34-31(39)40-32(4,5)6)20-23-15-17-25(36)18-16-23/h1,13-19,24,27-28,36H,8-12,20H2,2-6H3,(H,33,37)(H,34,39)
• InChIKey: ZLRRWANZECPKSP-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.70
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-ethynylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-ethynylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (CID 18067213) is tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-ethynylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-ethynylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-ethynylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is C#CN(C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(C(=O)NC1CCCCC1)c1cc(C)ccc1C.

What is the InChIKey of tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-ethynylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?

The InChIKey is ZLRRWANZECPKSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N3O5/c1-7-35(28(26-19-21(2)13-14-22(26)3)29(37)33-24-11-9-8-10-12-24)30(38)27(34-31(39)40-32(4,5)6)20-23-15-17-25(36)18-16-23/h1,13-19,24,27-28,36H,8-12,20H2,2-6H3,(H,33,37)(H,34,39).

What are the key properties of tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-ethynylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?

tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-ethynylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 547.70 g/mol, XLogP of 5.05, 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-[[2-(cyclohexylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-ethynylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18067213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).