tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-propylamino]-1-oxo-3-phenylpropan-2-yl]carbamate

C33H45N3O4 — CID 18214610

About tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-propylamino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-propylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 18214610) has the molecular formula C33H45N3O4 and a molecular weight of 547.74 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-propylamino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-propylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
• PubChem CID: 18214610
• Molecular Formula: C33H45N3O4
• Molecular Weight: 547.74 g/mol
• Exact Mass: 547.34
• IUPAC Name: tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-propylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
• SMILES: C=Cc1cccc(C(C(=O)NC2CCCCC2)N(CCC)C(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)c1
• InChI: InChI=1S/C33H45N3O4/c1-6-21-36(31(38)28(23-25-15-10-8-11-16-25)35-32(39)40-33(3,4)5)29(26-18-14-17-24(7-2)22-26)30(37)34-27-19-12-9-13-20-27/h7-8,10-11,14-18,22,27-29H,2,6,9,12-13,19-21,23H2,1,3-5H3,(H,34,37)(H,35,39)
• InChIKey: UYEQUWRWUNNZKX-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.74
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-propylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 18214610) is tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-propylamino]-1-oxo-3-phenylpropan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-propylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is C=Cc1cccc(C(C(=O)NC2CCCCC2)N(CCC)C(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)c1.

What is the InChIKey of tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-propylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The InChIKey is UYEQUWRWUNNZKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45N3O4/c1-6-21-36(31(38)28(23-25-15-10-8-11-16-25)35-32(39)40-33(3,4)5)29(26-18-14-17-24(7-2)22-26)30(37)34-27-19-12-9-13-20-27/h7-8,10-11,14-18,22,27-29H,2,6,9,12-13,19-21,23H2,1,3-5H3,(H,34,37)(H,35,39).

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

tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-propylamino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 547.74 g/mol, XLogP of 6.19, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-propylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 18214610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).