tert-butyl N-[5-amino-1-[[1-(3-ethenylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1,5-dioxopentan-2-yl]carbamate

C32H44N4O5 — CID 18065100

About tert-butyl N-[5-amino-1-[[1-(3-ethenylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1,5-dioxopentan-2-yl]carbamate

tert-butyl N-[5-amino-1-[[1-(3-ethenylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 18065100) has the molecular formula C32H44N4O5 and a molecular weight of 564.73 g/mol. Its IUPAC name is tert-butyl N-[5-amino-1-[[1-(3-ethenylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-amino-1-[[1-(3-ethenylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1,5-dioxopentan-2-yl]carbamate
• PubChem CID: 18065100
• Molecular Formula: C32H44N4O5
• Molecular Weight: 564.73 g/mol
• Exact Mass: 564.33
• IUPAC Name: tert-butyl N-[5-amino-1-[[1-(3-ethenylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1,5-dioxopentan-2-yl]carbamate
• SMILES: C=Cc1cccc(C(C(=O)Nc2ccccc2C)N(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C)(C)CC)c1
• InChI: InChI=1S/C32H44N4O5/c1-9-22-15-13-16-23(20-22)27(28(38)34-24-17-12-11-14-21(24)3)36(32(7,8)10-2)29(39)25(18-19-26(33)37)35-30(40)41-31(4,5)6/h9,11-17,20,25,27H,1,10,18-19H2,2-8H3,(H2,33,37)(H,34,38)(H,35,40)
• InChIKey: YABKWLPXHGGERZ-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 130.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.73
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-amino-1-[[1-(3-ethenylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1,5-dioxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[5-amino-1-[[1-(3-ethenylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1,5-dioxopentan-2-yl]carbamate (CID 18065100) is tert-butyl N-[5-amino-1-[[1-(3-ethenylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1,5-dioxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[5-amino-1-[[1-(3-ethenylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1,5-dioxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[5-amino-1-[[1-(3-ethenylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1,5-dioxopentan-2-yl]carbamate is C=Cc1cccc(C(C(=O)Nc2ccccc2C)N(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C)(C)CC)c1.

What is the InChIKey of tert-butyl N-[5-amino-1-[[1-(3-ethenylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1,5-dioxopentan-2-yl]carbamate?

The InChIKey is YABKWLPXHGGERZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N4O5/c1-9-22-15-13-16-23(20-22)27(28(38)34-24-17-12-11-14-21(24)3)36(32(7,8)10-2)29(39)25(18-19-26(33)37)35-30(40)41-31(4,5)6/h9,11-17,20,25,27H,1,10,18-19H2,2-8H3,(H2,33,37)(H,34,38)(H,35,40).

What are the key properties of tert-butyl N-[5-amino-1-[[1-(3-ethenylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1,5-dioxopentan-2-yl]carbamate?

tert-butyl N-[5-amino-1-[[1-(3-ethenylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 564.73 g/mol, XLogP of 5.49, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-amino-1-[[1-(3-ethenylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 18065100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).