tert-butyl N-[4-amino-1-[[1-(3-ethenylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate

C33H46N4O5 — CID 18054270

About tert-butyl N-[4-amino-1-[[1-(3-ethenylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate

tert-butyl N-[4-amino-1-[[1-(3-ethenylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 18054270) has the molecular formula C33H46N4O5 and a molecular weight of 578.75 g/mol. Its IUPAC name is tert-butyl N-[4-amino-1-[[1-(3-ethenylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-amino-1-[[1-(3-ethenylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate
• PubChem CID: 18054270
• Molecular Formula: C33H46N4O5
• Molecular Weight: 578.75 g/mol
• Exact Mass: 578.35
• IUPAC Name: tert-butyl N-[4-amino-1-[[1-(3-ethenylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate
• SMILES: C=Cc1cccc(C(C(=O)Nc2ccccc2C)N(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C)CCC(C)C)c1
• InChI: InChI=1S/C33H46N4O5/c1-9-24-14-12-15-25(19-24)29(30(39)35-26-16-11-10-13-22(26)4)37(23(5)18-17-21(2)3)31(40)27(20-28(34)38)36-32(41)42-33(6,7)8/h9-16,19,21,23,27,29H,1,17-18,20H2,2-8H3,(H2,34,38)(H,35,39)(H,36,41)
• InChIKey: FULUYQWDJMYJTO-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 130.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.75
LogP ≤ 5	5.74
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-[[1-(3-ethenylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[4-amino-1-[[1-(3-ethenylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate (CID 18054270) is tert-butyl N-[4-amino-1-[[1-(3-ethenylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[4-amino-1-[[1-(3-ethenylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[4-amino-1-[[1-(3-ethenylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate is C=Cc1cccc(C(C(=O)Nc2ccccc2C)N(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C)CCC(C)C)c1.

What is the InChIKey of tert-butyl N-[4-amino-1-[[1-(3-ethenylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate?

The InChIKey is FULUYQWDJMYJTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46N4O5/c1-9-24-14-12-15-25(19-24)29(30(39)35-26-16-11-10-13-22(26)4)37(23(5)18-17-21(2)3)31(40)27(20-28(34)38)36-32(41)42-33(6,7)8/h9-16,19,21,23,27,29H,1,17-18,20H2,2-8H3,(H2,34,38)(H,35,39)(H,36,41).

What are the key properties of tert-butyl N-[4-amino-1-[[1-(3-ethenylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate?

tert-butyl N-[4-amino-1-[[1-(3-ethenylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 578.75 g/mol, XLogP of 5.74, 13 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-[[1-(3-ethenylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 18054270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).