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

C28H42N4O5 — CID 18050638

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

tert-butyl N-[4-amino-1-[[2-(cyclohexylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 18050638) has the molecular formula C28H42N4O5 and a molecular weight of 514.67 g/mol. Its IUPAC name is tert-butyl N-[4-amino-1-[[2-(cyclohexylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-amino-1-[[2-(cyclohexylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-1,4-dioxobutan-2-yl]carbamate
• PubChem CID: 18050638
• Molecular Formula: C28H42N4O5
• Molecular Weight: 514.67 g/mol
• Exact Mass: 514.32
• IUPAC Name: tert-butyl N-[4-amino-1-[[2-(cyclohexylamino)-1-(2,3-dimethylphenyl)-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)c1C
• InChI: InChI=1S/C28H42N4O5/c1-7-16-32(26(35)22(17-23(29)33)31-27(36)37-28(4,5)6)24(21-15-11-12-18(2)19(21)3)25(34)30-20-13-9-8-10-14-20/h7,11-12,15,20,22,24H,1,8-10,13-14,16-17H2,2-6H3,(H2,29,33)(H,30,34)(H,31,36)
• InChIKey: IEEIRVFDEBUNCU-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 130.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.67
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-(2,3-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-1,4-dioxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[4-amino-1-[[2-(cyclohexylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-1,4-dioxobutan-2-yl]carbamate (CID 18050638) is tert-butyl N-[4-amino-1-[[2-(cyclohexylamino)-1-(2,3-dimethylphenyl)-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-(2,3-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-1,4-dioxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[4-amino-1-[[2-(cyclohexylamino)-1-(2,3-dimethylphenyl)-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)c1C.

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

The InChIKey is IEEIRVFDEBUNCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N4O5/c1-7-16-32(26(35)22(17-23(29)33)31-27(36)37-28(4,5)6)24(21-15-11-12-18(2)19(21)3)25(34)30-20-13-9-8-10-14-20/h7,11-12,15,20,22,24H,1,8-10,13-14,16-17H2,2-6H3,(H2,29,33)(H,30,34)(H,31,36).

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

tert-butyl N-[4-amino-1-[[2-(cyclohexylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 514.67 g/mol, XLogP of 3.58, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-amino-1-[[2-(cyclohexylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 18050638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).