tert-butyl N-[4-amino-1-[cyclobutyl-[2-(cyclohexylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate

C27H40N4O6 — CID 18051868

About tert-butyl N-[4-amino-1-[cyclobutyl-[2-(cyclohexylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate

tert-butyl N-[4-amino-1-[cyclobutyl-[2-(cyclohexylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 18051868) has the molecular formula C27H40N4O6 and a molecular weight of 516.64 g/mol. Its IUPAC name is tert-butyl N-[4-amino-1-[cyclobutyl-[2-(cyclohexylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-amino-1-[cyclobutyl-[2-(cyclohexylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate
• PubChem CID: 18051868
• Molecular Formula: C27H40N4O6
• Molecular Weight: 516.64 g/mol
• Exact Mass: 516.29
• IUPAC Name: tert-butyl N-[4-amino-1-[cyclobutyl-[2-(cyclohexylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC(CC(N)=O)C(=O)N(C1CCC1)C(C(=O)NC1CCCCC1)c1ccccc1O
• InChI: InChI=1S/C27H40N4O6/c1-27(2,3)37-26(36)30-20(16-22(28)33)25(35)31(18-12-9-13-18)23(19-14-7-8-15-21(19)32)24(34)29-17-10-5-4-6-11-17/h7-8,14-15,17-18,20,23,32H,4-6,9-13,16H2,1-3H3,(H2,28,33)(H,29,34)(H,30,36)
• InChIKey: QLBWUEPDJYZXKA-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 151.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.64
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[4-amino-1-[cyclobutyl-[2-(cyclohexylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate (CID 18051868) is tert-butyl N-[4-amino-1-[cyclobutyl-[2-(cyclohexylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[4-amino-1-[cyclobutyl-[2-(cyclohexylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate is CC(C)(C)OC(=O)NC(CC(N)=O)C(=O)N(C1CCC1)C(C(=O)NC1CCCCC1)c1ccccc1O.

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

The InChIKey is QLBWUEPDJYZXKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N4O6/c1-27(2,3)37-26(36)30-20(16-22(28)33)25(35)31(18-12-9-13-18)23(19-14-7-8-15-21(19)32)24(34)29-17-10-5-4-6-11-17/h7-8,14-15,17-18,20,23,32H,4-6,9-13,16H2,1-3H3,(H2,28,33)(H,29,34)(H,30,36).

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

tert-butyl N-[4-amino-1-[cyclobutyl-[2-(cyclohexylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 516.64 g/mol, XLogP of 3.03, 9 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-[cyclobutyl-[2-(cyclohexylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 18051868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).