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

C28H46N4O5 — CID 18053591

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

tert-butyl N-[4-amino-1-[2-methylbutan-2-yl-[1-(2-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 18053591) has the molecular formula C28H46N4O5 and a molecular weight of 518.70 g/mol. Its IUPAC name is tert-butyl N-[4-amino-1-[2-methylbutan-2-yl-[1-(2-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-amino-1-[2-methylbutan-2-yl-[1-(2-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate
• PubChem CID: 18053591
• Molecular Formula: C28H46N4O5
• Molecular Weight: 518.70 g/mol
• Exact Mass: 518.35
• IUPAC Name: tert-butyl N-[4-amino-1-[2-methylbutan-2-yl-[1-(2-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate
• SMILES: CCCC(C)NC(=O)C(c1ccccc1C)N(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C)(C)CC
• InChI: InChI=1S/C28H46N4O5/c1-10-14-19(4)30-24(34)23(20-16-13-12-15-18(20)3)32(28(8,9)11-2)25(35)21(17-22(29)33)31-26(36)37-27(5,6)7/h12-13,15-16,19,21,23H,10-11,14,17H2,1-9H3,(H2,29,33)(H,30,34)(H,31,36)
• InChIKey: ZPNMMNJYQIOPHS-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 130.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.70
LogP ≤ 5	4.13
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-[2-methylbutan-2-yl-[1-(2-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[4-amino-1-[2-methylbutan-2-yl-[1-(2-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate (CID 18053591) is tert-butyl N-[4-amino-1-[2-methylbutan-2-yl-[1-(2-methylphenyl)-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-[2-methylbutan-2-yl-[1-(2-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[4-amino-1-[2-methylbutan-2-yl-[1-(2-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate is CCCC(C)NC(=O)C(c1ccccc1C)N(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C)(C)CC.

What is the InChIKey of tert-butyl N-[4-amino-1-[2-methylbutan-2-yl-[1-(2-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate?

The InChIKey is ZPNMMNJYQIOPHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46N4O5/c1-10-14-19(4)30-24(34)23(20-16-13-12-15-18(20)3)32(28(8,9)11-2)25(35)21(17-22(29)33)31-26(36)37-27(5,6)7/h12-13,15-16,19,21,23H,10-11,14,17H2,1-9H3,(H2,29,33)(H,30,34)(H,31,36).

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

tert-butyl N-[4-amino-1-[2-methylbutan-2-yl-[1-(2-methylphenyl)-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 4.13, 12 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-[2-methylbutan-2-yl-[1-(2-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 18053591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).