tert-butyl N-[5-amino-1-[butyl-[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate

C31H42N4O6 — CID 18064249

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

tert-butyl N-[5-amino-1-[butyl-[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 18064249) has the molecular formula C31H42N4O6 and a molecular weight of 566.70 g/mol. Its IUPAC name is tert-butyl N-[5-amino-1-[butyl-[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-amino-1-[butyl-[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate
• PubChem CID: 18064249
• Molecular Formula: C31H42N4O6
• Molecular Weight: 566.70 g/mol
• Exact Mass: 566.31
• IUPAC Name: tert-butyl N-[5-amino-1-[butyl-[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate
• SMILES: C=Cc1cccc(C(C(=O)Nc2ccc(OC)cc2)N(CCCC)C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)c1
• InChI: InChI=1S/C31H42N4O6/c1-7-9-19-35(29(38)25(17-18-26(32)36)34-30(39)41-31(3,4)5)27(22-12-10-11-21(8-2)20-22)28(37)33-23-13-15-24(40-6)16-14-23/h8,10-16,20,25,27H,2,7,9,17-19H2,1,3-6H3,(H2,32,36)(H,33,37)(H,34,39)
• InChIKey: NVNJJZPMYYKVPJ-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 140.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.70
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-amino-1-[butyl-[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[5-amino-1-[butyl-[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate (CID 18064249) is tert-butyl N-[5-amino-1-[butyl-[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[5-amino-1-[butyl-[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate is C=Cc1cccc(C(C(=O)Nc2ccc(OC)cc2)N(CCCC)C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)c1.

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

The InChIKey is NVNJJZPMYYKVPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N4O6/c1-7-9-19-35(29(38)25(17-18-26(32)36)34-30(39)41-31(3,4)5)27(22-12-10-11-21(8-2)20-22)28(37)33-23-13-15-24(40-6)16-14-23/h8,10-16,20,25,27H,2,7,9,17-19H2,1,3-6H3,(H2,32,36)(H,33,37)(H,34,39).

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

tert-butyl N-[5-amino-1-[butyl-[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 566.70 g/mol, XLogP of 4.81, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-amino-1-[butyl-[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 18064249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).