tert-butyl N-[4-amino-1-[[2-(2,6-dimethylanilino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-1,4-dioxobutan-2-yl]carbamate

C30H40N4O5 — CID 18050673

About tert-butyl N-[4-amino-1-[[2-(2,6-dimethylanilino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-1,4-dioxobutan-2-yl]carbamate

tert-butyl N-[4-amino-1-[[2-(2,6-dimethylanilino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 18050673) has the molecular formula C30H40N4O5 and a molecular weight of 536.67 g/mol. Its IUPAC name is tert-butyl N-[4-amino-1-[[2-(2,6-dimethylanilino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-amino-1-[[2-(2,6-dimethylanilino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-1,4-dioxobutan-2-yl]carbamate
• PubChem CID: 18050673
• Molecular Formula: C30H40N4O5
• Molecular Weight: 536.67 g/mol
• Exact Mass: 536.30
• IUPAC Name: tert-butyl N-[4-amino-1-[[2-(2,6-dimethylanilino)-1-(2,6-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)Nc1c(C)cccc1C)c1c(C)cccc1C
• InChI: InChI=1S/C30H40N4O5/c1-9-16-34(28(37)22(17-23(31)35)32-29(38)39-30(6,7)8)26(24-18(2)12-10-13-19(24)3)27(36)33-25-20(4)14-11-15-21(25)5/h9-15,22,26H,1,16-17H2,2-8H3,(H2,31,35)(H,32,38)(H,33,36)
• InChIKey: TWPMWNCHJGTYBH-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 130.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.67
LogP ≤ 5	4.38
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-(2,6-dimethylanilino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-1,4-dioxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[4-amino-1-[[2-(2,6-dimethylanilino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-1,4-dioxobutan-2-yl]carbamate (CID 18050673) is tert-butyl N-[4-amino-1-[[2-(2,6-dimethylanilino)-1-(2,6-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-(2,6-dimethylanilino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-1,4-dioxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[4-amino-1-[[2-(2,6-dimethylanilino)-1-(2,6-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)Nc1c(C)cccc1C)c1c(C)cccc1C.

What is the InChIKey of tert-butyl N-[4-amino-1-[[2-(2,6-dimethylanilino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-1,4-dioxobutan-2-yl]carbamate?

The InChIKey is TWPMWNCHJGTYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N4O5/c1-9-16-34(28(37)22(17-23(31)35)32-29(38)39-30(6,7)8)26(24-18(2)12-10-13-19(24)3)27(36)33-25-20(4)14-11-15-21(25)5/h9-15,22,26H,1,16-17H2,2-8H3,(H2,31,35)(H,32,38)(H,33,36).

What are the key properties of tert-butyl N-[4-amino-1-[[2-(2,6-dimethylanilino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-1,4-dioxobutan-2-yl]carbamate?

tert-butyl N-[4-amino-1-[[2-(2,6-dimethylanilino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 536.67 g/mol, XLogP of 4.38, 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-(2,6-dimethylanilino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 18050673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).