tert-butyl N-[2-[butan-2-yl-[2-(tert-butylamino)-1-(3-ethenylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate

C25H39N3O4 — CID 18018924

About tert-butyl N-[2-[butan-2-yl-[2-(tert-butylamino)-1-(3-ethenylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate

tert-butyl N-[2-[butan-2-yl-[2-(tert-butylamino)-1-(3-ethenylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate (PubChem CID 18018924) has the molecular formula C25H39N3O4 and a molecular weight of 445.60 g/mol. Its IUPAC name is tert-butyl N-[2-[butan-2-yl-[2-(tert-butylamino)-1-(3-ethenylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[butan-2-yl-[2-(tert-butylamino)-1-(3-ethenylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate
• PubChem CID: 18018924
• Molecular Formula: C25H39N3O4
• Molecular Weight: 445.60 g/mol
• Exact Mass: 445.29
• IUPAC Name: tert-butyl N-[2-[butan-2-yl-[2-(tert-butylamino)-1-(3-ethenylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate
• SMILES: C=Cc1cccc(C(C(=O)NC(C)(C)C)N(C(=O)CNC(=O)OC(C)(C)C)C(C)CC)c1
• InChI: InChI=1S/C25H39N3O4/c1-10-17(3)28(20(29)16-26-23(31)32-25(7,8)9)21(22(30)27-24(4,5)6)19-14-12-13-18(11-2)15-19/h11-15,17,21H,2,10,16H2,1,3-9H3,(H,26,31)(H,27,30)
• InChIKey: IGKPWZJFGHMKFY-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.60
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[2-[butan-2-yl-[2-(tert-butylamino)-1-(3-ethenylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate (CID 18018924) is tert-butyl N-[2-[butan-2-yl-[2-(tert-butylamino)-1-(3-ethenylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate.

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

The canonical SMILES for tert-butyl N-[2-[butan-2-yl-[2-(tert-butylamino)-1-(3-ethenylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate is C=Cc1cccc(C(C(=O)NC(C)(C)C)N(C(=O)CNC(=O)OC(C)(C)C)C(C)CC)c1.

What is the InChIKey of tert-butyl N-[2-[butan-2-yl-[2-(tert-butylamino)-1-(3-ethenylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate?

The InChIKey is IGKPWZJFGHMKFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N3O4/c1-10-17(3)28(20(29)16-26-23(31)32-25(7,8)9)21(22(30)27-24(4,5)6)19-14-12-13-18(11-2)15-19/h11-15,17,21H,2,10,16H2,1,3-9H3,(H,26,31)(H,27,30).

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

tert-butyl N-[2-[butan-2-yl-[2-(tert-butylamino)-1-(3-ethenylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate has a molecular weight of 445.60 g/mol, XLogP of 4.44, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[butan-2-yl-[2-(tert-butylamino)-1-(3-ethenylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 18018924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).