tert-butyl N-[4-amino-1-[[1-(4-ethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-prop-2-enylamino]-1,4-dioxobutan-2-yl]carbamate

C29H38N4O6 — CID 18050584

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

tert-butyl N-[4-amino-1-[[1-(4-ethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-prop-2-enylamino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 18050584) has the molecular formula C29H38N4O6 and a molecular weight of 538.65 g/mol. Its IUPAC name is tert-butyl N-[4-amino-1-[[1-(4-ethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-prop-2-enylamino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-amino-1-[[1-(4-ethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-prop-2-enylamino]-1,4-dioxobutan-2-yl]carbamate
• PubChem CID: 18050584
• Molecular Formula: C29H38N4O6
• Molecular Weight: 538.65 g/mol
• Exact Mass: 538.28
• IUPAC Name: tert-butyl N-[4-amino-1-[[1-(4-ethylphenyl)-2-(4-methoxyanilino)-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)Nc1ccc(OC)cc1)c1ccc(CC)cc1
• InChI: InChI=1S/C29H38N4O6/c1-7-17-33(27(36)23(18-24(30)34)32-28(37)39-29(3,4)5)25(20-11-9-19(8-2)10-12-20)26(35)31-21-13-15-22(38-6)16-14-21/h7,9-16,23,25H,1,8,17-18H2,2-6H3,(H2,30,34)(H,31,35)(H,32,37)
• InChIKey: FDFWTTUMUATWRD-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 140.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.65
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	3
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-[[1-(4-ethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-prop-2-enylamino]-1,4-dioxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[4-amino-1-[[1-(4-ethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-prop-2-enylamino]-1,4-dioxobutan-2-yl]carbamate (CID 18050584) is tert-butyl N-[4-amino-1-[[1-(4-ethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-prop-2-enylamino]-1,4-dioxobutan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[4-amino-1-[[1-(4-ethylphenyl)-2-(4-methoxyanilino)-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)Nc1ccc(OC)cc1)c1ccc(CC)cc1.

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

The InChIKey is FDFWTTUMUATWRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O6/c1-7-17-33(27(36)23(18-24(30)34)32-28(37)39-29(3,4)5)25(20-11-9-19(8-2)10-12-20)26(35)31-21-13-15-22(38-6)16-14-21/h7,9-16,23,25H,1,8,17-18H2,2-6H3,(H2,30,34)(H,31,35)(H,32,37).

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

tert-butyl N-[4-amino-1-[[1-(4-ethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-prop-2-enylamino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 538.65 g/mol, XLogP of 3.72, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-amino-1-[[1-(4-ethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-prop-2-enylamino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 18050584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).