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

C29H40N4O5 — CID 18052455

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

tert-butyl N-[4-amino-1-[tert-butyl-[2-(2-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 18052455) has the molecular formula C29H40N4O5 and a molecular weight of 524.66 g/mol. Its IUPAC name is tert-butyl N-[4-amino-1-[tert-butyl-[2-(2-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-amino-1-[tert-butyl-[2-(2-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate
• PubChem CID: 18052455
• Molecular Formula: C29H40N4O5
• Molecular Weight: 524.66 g/mol
• Exact Mass: 524.30
• IUPAC Name: tert-butyl N-[4-amino-1-[tert-butyl-[2-(2-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate
• SMILES: Cc1ccccc1NC(=O)C(c1ccccc1C)N(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C29H40N4O5/c1-18-13-9-11-15-20(18)24(25(35)31-21-16-12-10-14-19(21)2)33(28(3,4)5)26(36)22(17-23(30)34)32-27(37)38-29(6,7)8/h9-16,22,24H,17H2,1-8H3,(H2,30,34)(H,31,35)(H,32,37)
• InChIKey: KJMWYPYIQBTTKX-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 130.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.66
LogP ≤ 5	4.38
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-[tert-butyl-[2-(2-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[4-amino-1-[tert-butyl-[2-(2-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate (CID 18052455) is tert-butyl N-[4-amino-1-[tert-butyl-[2-(2-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[4-amino-1-[tert-butyl-[2-(2-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate is Cc1ccccc1NC(=O)C(c1ccccc1C)N(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C)(C)C.

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

The InChIKey is KJMWYPYIQBTTKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N4O5/c1-18-13-9-11-15-20(18)24(25(35)31-21-16-12-10-14-19(21)2)33(28(3,4)5)26(36)22(17-23(30)34)32-27(37)38-29(6,7)8/h9-16,22,24H,17H2,1-8H3,(H2,30,34)(H,31,35)(H,32,37).

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

tert-butyl N-[4-amino-1-[tert-butyl-[2-(2-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 524.66 g/mol, XLogP of 4.38, 8 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-[tert-butyl-[2-(2-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 18052455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).