tert-butyl N-[4-amino-1-[butan-2-yl-[2-(tert-butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate

C26H42N4O6 — CID 18053259

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

tert-butyl N-[4-amino-1-[butan-2-yl-[2-(tert-butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 18053259) has the molecular formula C26H42N4O6 and a molecular weight of 506.64 g/mol. Its IUPAC name is tert-butyl N-[4-amino-1-[butan-2-yl-[2-(tert-butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-amino-1-[butan-2-yl-[2-(tert-butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate
• PubChem CID: 18053259
• Molecular Formula: C26H42N4O6
• Molecular Weight: 506.64 g/mol
• Exact Mass: 506.31
• IUPAC Name: tert-butyl N-[4-amino-1-[butan-2-yl-[2-(tert-butylamino)-1-(4-hydroxy-3-methylphenyl)-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)NC(C)(C)C)c1ccc(O)c(C)c1
• InChI: InChI=1S/C26H42N4O6/c1-10-16(3)30(23(34)18(14-20(27)32)28-24(35)36-26(7,8)9)21(22(33)29-25(4,5)6)17-11-12-19(31)15(2)13-17/h11-13,16,18,21,31H,10,14H2,1-9H3,(H2,27,32)(H,28,35)(H,29,33)
• InChIKey: CGOIWXKPJPXNCN-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 151.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.64
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[4-amino-1-[butan-2-yl-[2-(tert-butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate (CID 18053259) is tert-butyl N-[4-amino-1-[butan-2-yl-[2-(tert-butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[4-amino-1-[butan-2-yl-[2-(tert-butylamino)-1-(4-hydroxy-3-methylphenyl)-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)NC(C)(C)C)c1ccc(O)c(C)c1.

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

The InChIKey is CGOIWXKPJPXNCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42N4O6/c1-10-16(3)30(23(34)18(14-20(27)32)28-24(35)36-26(7,8)9)21(22(33)29-25(4,5)6)17-11-12-19(31)15(2)13-17/h11-13,16,18,21,31H,10,14H2,1-9H3,(H2,27,32)(H,28,35)(H,29,33).

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

tert-butyl N-[4-amino-1-[butan-2-yl-[2-(tert-butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 506.64 g/mol, XLogP of 3.05, 9 rotatable bonds, 4 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-[2-(tert-butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 18053259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).