tert-butyl N-[4-amino-1-[butan-2-yl-[1-(2,6-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate

C30H42N4O5 — CID 18053235

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

tert-butyl N-[4-amino-1-[butan-2-yl-[1-(2,6-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 18053235) has the molecular formula C30H42N4O5 and a molecular weight of 538.69 g/mol. Its IUPAC name is tert-butyl N-[4-amino-1-[butan-2-yl-[1-(2,6-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-amino-1-[butan-2-yl-[1-(2,6-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate
• PubChem CID: 18053235
• Molecular Formula: C30H42N4O5
• Molecular Weight: 538.69 g/mol
• Exact Mass: 538.32
• IUPAC Name: tert-butyl N-[4-amino-1-[butan-2-yl-[1-(2,6-dimethylphenyl)-2-(2-methylanilino)-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)Nc1ccccc1C)c1c(C)cccc1C
• InChI: InChI=1S/C30H42N4O5/c1-9-21(5)34(28(37)23(17-24(31)35)33-29(38)39-30(6,7)8)26(25-19(3)14-12-15-20(25)4)27(36)32-22-16-11-10-13-18(22)2/h10-16,21,23,26H,9,17H2,1-8H3,(H2,31,35)(H,32,36)(H,33,38)
• InChIKey: ZZWYRFXAZHSPJE-UHFFFAOYSA-N
• XLogP: 4.69
• 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	538.69
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-amino-1-[butan-2-yl-[1-(2,6-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[4-amino-1-[butan-2-yl-[1-(2,6-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate (CID 18053235) is tert-butyl N-[4-amino-1-[butan-2-yl-[1-(2,6-dimethylphenyl)-2-(2-methylanilino)-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-(2,6-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[4-amino-1-[butan-2-yl-[1-(2,6-dimethylphenyl)-2-(2-methylanilino)-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)Nc1ccccc1C)c1c(C)cccc1C.

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

The InChIKey is ZZWYRFXAZHSPJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N4O5/c1-9-21(5)34(28(37)23(17-24(31)35)33-29(38)39-30(6,7)8)26(25-19(3)14-12-15-20(25)4)27(36)32-22-16-11-10-13-18(22)2/h10-16,21,23,26H,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-(2,6-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate?

tert-butyl N-[4-amino-1-[butan-2-yl-[1-(2,6-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 538.69 g/mol, XLogP of 4.69, 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-[butan-2-yl-[1-(2,6-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 18053235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).