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

C27H40N4O6 — CID 18050608

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

tert-butyl N-[4-amino-1-[[2-(cyclohexylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-prop-2-enylamino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 18050608) has the molecular formula C27H40N4O6 and a molecular weight of 516.64 g/mol. Its IUPAC name is tert-butyl N-[4-amino-1-[[2-(cyclohexylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-prop-2-enylamino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-amino-1-[[2-(cyclohexylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-prop-2-enylamino]-1,4-dioxobutan-2-yl]carbamate
• PubChem CID: 18050608
• Molecular Formula: C27H40N4O6
• Molecular Weight: 516.64 g/mol
• Exact Mass: 516.29
• IUPAC Name: tert-butyl N-[4-amino-1-[[2-(cyclohexylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-prop-2-enylamino]-1,4-dioxobutan-2-yl]carbamate
• SMILES: C=CCN(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NC1CCCCC1)c1cccc(C)c1O
• InChI: InChI=1S/C27H40N4O6/c1-6-15-31(25(35)20(16-21(28)32)30-26(36)37-27(3,4)5)22(19-14-10-11-17(2)23(19)33)24(34)29-18-12-8-7-9-13-18/h6,10-11,14,18,20,22,33H,1,7-9,12-13,15-16H2,2-5H3,(H2,28,32)(H,29,34)(H,30,36)
• InChIKey: ZRPZOFLNNIXBQU-UHFFFAOYSA-N
• XLogP: 2.97
• 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	516.64
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[4-amino-1-[[2-(cyclohexylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-prop-2-enylamino]-1,4-dioxobutan-2-yl]carbamate (CID 18050608) is tert-butyl N-[4-amino-1-[[2-(cyclohexylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-prop-2-enylamino]-1,4-dioxobutan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[4-amino-1-[[2-(cyclohexylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-prop-2-enylamino]-1,4-dioxobutan-2-yl]carbamate is C=CCN(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NC1CCCCC1)c1cccc(C)c1O.

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

The InChIKey is ZRPZOFLNNIXBQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N4O6/c1-6-15-31(25(35)20(16-21(28)32)30-26(36)37-27(3,4)5)22(19-14-10-11-17(2)23(19)33)24(34)29-18-12-8-7-9-13-18/h6,10-11,14,18,20,22,33H,1,7-9,12-13,15-16H2,2-5H3,(H2,28,32)(H,29,34)(H,30,36).

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

tert-butyl N-[4-amino-1-[[2-(cyclohexylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-prop-2-enylamino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 516.64 g/mol, XLogP of 2.97, 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-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-prop-2-enylamino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 18050608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).