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

C30H42N4O6 — CID 18053209

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

tert-butyl N-[4-amino-1-[butan-2-yl-[1-(2,3-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 18053209) has the molecular formula C30H42N4O6 and a molecular weight of 554.69 g/mol. Its IUPAC name is tert-butyl N-[4-amino-1-[butan-2-yl-[1-(2,3-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-amino-1-[butan-2-yl-[1-(2,3-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate
• PubChem CID: 18053209
• Molecular Formula: C30H42N4O6
• Molecular Weight: 554.69 g/mol
• Exact Mass: 554.31
• IUPAC Name: tert-butyl N-[4-amino-1-[butan-2-yl-[1-(2,3-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate
• SMILES: CCC(C)N(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc(OC)cc1)c1cccc(C)c1C
• InChI: InChI=1S/C30H42N4O6/c1-9-19(3)34(28(37)24(17-25(31)35)33-29(38)40-30(5,6)7)26(23-12-10-11-18(2)20(23)4)27(36)32-21-13-15-22(39-8)16-14-21/h10-16,19,24,26H,9,17H2,1-8H3,(H2,31,35)(H,32,36)(H,33,38)
• InChIKey: WTSIMHHYLALALF-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 140.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.69
LogP ≤ 5	4.39
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-[butan-2-yl-[1-(2,3-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[4-amino-1-[butan-2-yl-[1-(2,3-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate (CID 18053209) is tert-butyl N-[4-amino-1-[butan-2-yl-[1-(2,3-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[4-amino-1-[butan-2-yl-[1-(2,3-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate is CCC(C)N(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc(OC)cc1)c1cccc(C)c1C.

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

The InChIKey is WTSIMHHYLALALF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N4O6/c1-9-19(3)34(28(37)24(17-25(31)35)33-29(38)40-30(5,6)7)26(23-12-10-11-18(2)20(23)4)27(36)32-21-13-15-22(39-8)16-14-21/h10-16,19,24,26H,9,17H2,1-8H3,(H2,31,35)(H,32,36)(H,33,38).

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

tert-butyl N-[4-amino-1-[butan-2-yl-[1-(2,3-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 554.69 g/mol, XLogP of 4.39, 11 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-[butan-2-yl-[1-(2,3-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 18053209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).