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

C26H38N4O6 — CID 18050503

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

tert-butyl N-[4-amino-1-[[2-(cyclohexylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-prop-2-enylamino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 18050503) has the molecular formula C26H38N4O6 and a molecular weight of 502.61 g/mol. Its IUPAC name is tert-butyl N-[4-amino-1-[[2-(cyclohexylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-prop-2-enylamino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-amino-1-[[2-(cyclohexylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-prop-2-enylamino]-1,4-dioxobutan-2-yl]carbamate
• PubChem CID: 18050503
• Molecular Formula: C26H38N4O6
• Molecular Weight: 502.61 g/mol
• Exact Mass: 502.28
• IUPAC Name: tert-butyl N-[4-amino-1-[[2-(cyclohexylamino)-1-(3-hydroxyphenyl)-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(O)c1
• InChI: InChI=1S/C26H38N4O6/c1-5-14-30(24(34)20(16-21(27)32)29-25(35)36-26(2,3)4)22(17-10-9-13-19(31)15-17)23(33)28-18-11-7-6-8-12-18/h5,9-10,13,15,18,20,22,31H,1,6-8,11-12,14,16H2,2-4H3,(H2,27,32)(H,28,33)(H,29,35)
• InChIKey: MJHFOUUJSCYGIJ-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 151.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.61
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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-(3-hydroxyphenyl)-2-oxoethyl]-prop-2-enylamino]-1,4-dioxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[4-amino-1-[[2-(cyclohexylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-prop-2-enylamino]-1,4-dioxobutan-2-yl]carbamate (CID 18050503) is tert-butyl N-[4-amino-1-[[2-(cyclohexylamino)-1-(3-hydroxyphenyl)-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-(3-hydroxyphenyl)-2-oxoethyl]-prop-2-enylamino]-1,4-dioxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[4-amino-1-[[2-(cyclohexylamino)-1-(3-hydroxyphenyl)-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(O)c1.

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

The InChIKey is MJHFOUUJSCYGIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N4O6/c1-5-14-30(24(34)20(16-21(27)32)29-25(35)36-26(2,3)4)22(17-10-9-13-19(31)15-17)23(33)28-18-11-7-6-8-12-18/h5,9-10,13,15,18,20,22,31H,1,6-8,11-12,14,16H2,2-4H3,(H2,27,32)(H,28,33)(H,29,35).

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

tert-butyl N-[4-amino-1-[[2-(cyclohexylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-prop-2-enylamino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 502.61 g/mol, XLogP of 2.67, 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-(3-hydroxyphenyl)-2-oxoethyl]-prop-2-enylamino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 18050503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).