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

C33H47N3O5 — CID 18215885

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

tert-butyl N-[1-[tert-butyl-[2-(cyclohexylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 18215885) has the molecular formula C33H47N3O5 and a molecular weight of 565.76 g/mol. Its IUPAC name is tert-butyl N-[1-[tert-butyl-[2-(cyclohexylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[tert-butyl-[2-(cyclohexylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• PubChem CID: 18215885
• Molecular Formula: C33H47N3O5
• Molecular Weight: 565.76 g/mol
• Exact Mass: 565.35
• IUPAC Name: tert-butyl N-[1-[tert-butyl-[2-(cyclohexylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• SMILES: Cc1cc(C(C(=O)NC2CCCCC2)N(C(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)C(C)(C)C)ccc1O
• InChI: InChI=1S/C33H47N3O5/c1-22-20-24(18-19-27(22)37)28(29(38)34-25-16-12-9-13-17-25)36(32(2,3)4)30(39)26(21-23-14-10-8-11-15-23)35-31(40)41-33(5,6)7/h8,10-11,14-15,18-20,25-26,28,37H,9,12-13,16-17,21H2,1-7H3,(H,34,38)(H,35,40)
• InChIKey: AYQYXBCERZUWKT-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.76
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[1-[tert-butyl-[2-(cyclohexylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 18215885) is tert-butyl N-[1-[tert-butyl-[2-(cyclohexylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[tert-butyl-[2-(cyclohexylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is Cc1cc(C(C(=O)NC2CCCCC2)N(C(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)C(C)(C)C)ccc1O.

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

The InChIKey is AYQYXBCERZUWKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47N3O5/c1-22-20-24(18-19-27(22)37)28(29(38)34-25-16-12-9-13-17-25)36(32(2,3)4)30(39)26(21-23-14-10-8-11-15-23)35-31(40)41-33(5,6)7/h8,10-11,14-15,18-20,25-26,28,37H,9,12-13,16-17,21H2,1-7H3,(H,34,38)(H,35,40).

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

tert-butyl N-[1-[tert-butyl-[2-(cyclohexylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 565.76 g/mol, XLogP of 5.95, 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-hydroxy-3-methylphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 18215885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).