tert-butyl N-[4-amino-1-[[2-(cyclohexylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-propylamino]-1,4-dioxobutan-2-yl]carbamate

C27H42N4O6 — CID 18051553

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

tert-butyl N-[4-amino-1-[[2-(cyclohexylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-propylamino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 18051553) has the molecular formula C27H42N4O6 and a molecular weight of 518.66 g/mol. Its IUPAC name is tert-butyl N-[4-amino-1-[[2-(cyclohexylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-propylamino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-amino-1-[[2-(cyclohexylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-propylamino]-1,4-dioxobutan-2-yl]carbamate
• PubChem CID: 18051553
• Molecular Formula: C27H42N4O6
• Molecular Weight: 518.66 g/mol
• Exact Mass: 518.31
• IUPAC Name: tert-butyl N-[4-amino-1-[[2-(cyclohexylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-propylamino]-1,4-dioxobutan-2-yl]carbamate
• SMILES: CCCN(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NC1CCCCC1)c1ccc(O)c(C)c1
• InChI: InChI=1S/C27H42N4O6/c1-6-14-31(25(35)20(16-22(28)33)30-26(36)37-27(3,4)5)23(18-12-13-21(32)17(2)15-18)24(34)29-19-10-8-7-9-11-19/h12-13,15,19-20,23,32H,6-11,14,16H2,1-5H3,(H2,28,33)(H,29,34)(H,30,36)
• InChIKey: XSZDWCFMFVIDDH-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 151.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.66
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[4-amino-1-[[2-(cyclohexylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-propylamino]-1,4-dioxobutan-2-yl]carbamate (CID 18051553) is tert-butyl N-[4-amino-1-[[2-(cyclohexylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-propylamino]-1,4-dioxobutan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[4-amino-1-[[2-(cyclohexylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-propylamino]-1,4-dioxobutan-2-yl]carbamate is CCCN(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NC1CCCCC1)c1ccc(O)c(C)c1.

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

The InChIKey is XSZDWCFMFVIDDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N4O6/c1-6-14-31(25(35)20(16-22(28)33)30-26(36)37-27(3,4)5)23(18-12-13-21(32)17(2)15-18)24(34)29-19-10-8-7-9-11-19/h12-13,15,19-20,23,32H,6-11,14,16H2,1-5H3,(H2,28,33)(H,29,34)(H,30,36).

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

tert-butyl N-[4-amino-1-[[2-(cyclohexylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-propylamino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 518.66 g/mol, XLogP of 3.20, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-amino-1-[[2-(cyclohexylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-propylamino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 18051553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).