tert-butyl N-[4-amino-1-[tert-butyl-[1-(2,5-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate

C28H46N4O5 — CID 18052676

About tert-butyl N-[4-amino-1-[tert-butyl-[1-(2,5-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate

tert-butyl N-[4-amino-1-[tert-butyl-[1-(2,5-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 18052676) has the molecular formula C28H46N4O5 and a molecular weight of 518.70 g/mol. Its IUPAC name is tert-butyl N-[4-amino-1-[tert-butyl-[1-(2,5-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-amino-1-[tert-butyl-[1-(2,5-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate
• PubChem CID: 18052676
• Molecular Formula: C28H46N4O5
• Molecular Weight: 518.70 g/mol
• Exact Mass: 518.35
• IUPAC Name: tert-butyl N-[4-amino-1-[tert-butyl-[1-(2,5-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate
• SMILES: CCCC(C)NC(=O)C(c1cc(C)ccc1C)N(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C28H46N4O5/c1-11-12-19(4)30-24(34)23(20-15-17(2)13-14-18(20)3)32(27(5,6)7)25(35)21(16-22(29)33)31-26(36)37-28(8,9)10/h13-15,19,21,23H,11-12,16H2,1-10H3,(H2,29,33)(H,30,34)(H,31,36)
• InChIKey: VTDQVDQFSATILT-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 130.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.70
LogP ≤ 5	4.05
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-[1-(2,5-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[4-amino-1-[tert-butyl-[1-(2,5-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate (CID 18052676) is tert-butyl N-[4-amino-1-[tert-butyl-[1-(2,5-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[4-amino-1-[tert-butyl-[1-(2,5-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[4-amino-1-[tert-butyl-[1-(2,5-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate is CCCC(C)NC(=O)C(c1cc(C)ccc1C)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-[1-(2,5-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate?

The InChIKey is VTDQVDQFSATILT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46N4O5/c1-11-12-19(4)30-24(34)23(20-15-17(2)13-14-18(20)3)32(27(5,6)7)25(35)21(16-22(29)33)31-26(36)37-28(8,9)10/h13-15,19,21,23H,11-12,16H2,1-10H3,(H2,29,33)(H,30,34)(H,31,36).

What are the key properties of tert-butyl N-[4-amino-1-[tert-butyl-[1-(2,5-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate?

tert-butyl N-[4-amino-1-[tert-butyl-[1-(2,5-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 518.70 g/mol, XLogP of 4.05, 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-[tert-butyl-[1-(2,5-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 18052676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).