tert-butyl N-[4-amino-1-[butyl-[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate

C30H40N4O6 — CID 18052849

About tert-butyl N-[4-amino-1-[butyl-[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate

tert-butyl N-[4-amino-1-[butyl-[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 18052849) has the molecular formula C30H40N4O6 and a molecular weight of 552.67 g/mol. Its IUPAC name is tert-butyl N-[4-amino-1-[butyl-[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-amino-1-[butyl-[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate
• PubChem CID: 18052849
• Molecular Formula: C30H40N4O6
• Molecular Weight: 552.67 g/mol
• Exact Mass: 552.29
• IUPAC Name: tert-butyl N-[4-amino-1-[butyl-[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate
• SMILES: C=Cc1cccc(C(C(=O)Nc2ccc(OC)cc2)N(CCCC)C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)c1
• InChI: InChI=1S/C30H40N4O6/c1-7-9-17-34(28(37)24(19-25(31)35)33-29(38)40-30(3,4)5)26(21-12-10-11-20(8-2)18-21)27(36)32-22-13-15-23(39-6)16-14-22/h8,10-16,18,24,26H,2,7,9,17,19H2,1,3-6H3,(H2,31,35)(H,32,36)(H,33,38)
• InChIKey: JDKMPSCSNKUASD-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 140.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.67
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-amino-1-[butyl-[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[4-amino-1-[butyl-[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate (CID 18052849) is tert-butyl N-[4-amino-1-[butyl-[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[4-amino-1-[butyl-[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[4-amino-1-[butyl-[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate is C=Cc1cccc(C(C(=O)Nc2ccc(OC)cc2)N(CCCC)C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)c1.

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

The InChIKey is JDKMPSCSNKUASD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N4O6/c1-7-9-17-34(28(37)24(19-25(31)35)33-29(38)40-30(3,4)5)26(21-12-10-11-20(8-2)18-21)27(36)32-22-13-15-23(39-6)16-14-22/h8,10-16,18,24,26H,2,7,9,17,19H2,1,3-6H3,(H2,31,35)(H,32,36)(H,33,38).

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

tert-butyl N-[4-amino-1-[butyl-[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 552.67 g/mol, XLogP of 4.42, 13 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-[butyl-[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 18052849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).