tert-butyl N-[1-[cyclobutyl-[2-(cyclohexylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C34H47N3O4 — CID 18215240

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

tert-butyl N-[1-[cyclobutyl-[2-(cyclohexylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 18215240) has the molecular formula C34H47N3O4 and a molecular weight of 561.77 g/mol. Its IUPAC name is tert-butyl N-[1-[cyclobutyl-[2-(cyclohexylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[cyclobutyl-[2-(cyclohexylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• PubChem CID: 18215240
• Molecular Formula: C34H47N3O4
• Molecular Weight: 561.77 g/mol
• Exact Mass: 561.36
• IUPAC Name: tert-butyl N-[1-[cyclobutyl-[2-(cyclohexylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• SMILES: Cc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)C2CCC2)c(C)c1
• InChI: InChI=1S/C34H47N3O4/c1-23-19-20-28(24(2)21-23)30(31(38)35-26-15-10-7-11-16-26)37(27-17-12-18-27)32(39)29(22-25-13-8-6-9-14-25)36-33(40)41-34(3,4)5/h6,8-9,13-14,19-21,26-27,29-30H,7,10-12,15-18,22H2,1-5H3,(H,35,38)(H,36,40)
• InChIKey: UGLVMBJSVPEMTG-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.77
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[1-[cyclobutyl-[2-(cyclohexylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 18215240) is tert-butyl N-[1-[cyclobutyl-[2-(cyclohexylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[cyclobutyl-[2-(cyclohexylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is Cc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)C2CCC2)c(C)c1.

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

The InChIKey is UGLVMBJSVPEMTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H47N3O4/c1-23-19-20-28(24(2)21-23)30(31(38)35-26-15-10-7-11-16-26)37(27-17-12-18-27)32(39)29(22-25-13-8-6-9-14-25)36-33(40)41-34(3,4)5/h6,8-9,13-14,19-21,26-27,29-30H,7,10-12,15-18,22H2,1-5H3,(H,35,38)(H,36,40).

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

tert-butyl N-[1-[cyclobutyl-[2-(cyclohexylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 561.77 g/mol, XLogP of 6.31, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[cyclobutyl-[2-(cyclohexylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 18215240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).