tert-butyl N-[1-[butan-2-yl-[2-(tert-butylamino)-2-oxo-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C26H43N3O4 — CID 18041589

About tert-butyl N-[1-[butan-2-yl-[2-(tert-butylamino)-2-oxo-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[butan-2-yl-[2-(tert-butylamino)-2-oxo-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 18041589) has the molecular formula C26H43N3O4 and a molecular weight of 461.65 g/mol. Its IUPAC name is tert-butyl N-[1-[butan-2-yl-[2-(tert-butylamino)-2-oxo-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[butan-2-yl-[2-(tert-butylamino)-2-oxo-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 18041589
• Molecular Formula: C26H43N3O4
• Molecular Weight: 461.65 g/mol
• Exact Mass: 461.33
• IUPAC Name: tert-butyl N-[1-[butan-2-yl-[2-(tert-butylamino)-2-oxo-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CCC(C)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(C(=O)NC(C)(C)C)c1ccccc1
• InChI: InChI=1S/C26H43N3O4/c1-11-18(4)29(23(31)20(17(2)3)27-24(32)33-26(8,9)10)21(19-15-13-12-14-16-19)22(30)28-25(5,6)7/h12-18,20-21H,11H2,1-10H3,(H,27,32)(H,28,30)
• InChIKey: XEHOMHDNNJAONA-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.65
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[butan-2-yl-[2-(tert-butylamino)-2-oxo-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[butan-2-yl-[2-(tert-butylamino)-2-oxo-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 18041589) is tert-butyl N-[1-[butan-2-yl-[2-(tert-butylamino)-2-oxo-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[butan-2-yl-[2-(tert-butylamino)-2-oxo-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[butan-2-yl-[2-(tert-butylamino)-2-oxo-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is CCC(C)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(C(=O)NC(C)(C)C)c1ccccc1.

What is the InChIKey of tert-butyl N-[1-[butan-2-yl-[2-(tert-butylamino)-2-oxo-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is XEHOMHDNNJAONA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43N3O4/c1-11-18(4)29(23(31)20(17(2)3)27-24(32)33-26(8,9)10)21(19-15-13-12-14-16-19)22(30)28-25(5,6)7/h12-18,20-21H,11H2,1-10H3,(H,27,32)(H,28,30).

What are the key properties of tert-butyl N-[1-[butan-2-yl-[2-(tert-butylamino)-2-oxo-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[1-[butan-2-yl-[2-(tert-butylamino)-2-oxo-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 461.65 g/mol, XLogP of 4.82, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[butan-2-yl-[2-(tert-butylamino)-2-oxo-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18041589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).