tert-butyl N-[4-amino-1-[[2-(butylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-cyclobutylamino]-1,4-dioxobutan-2-yl]carbamate

C27H40N4O5 — CID 18051985

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

tert-butyl N-[4-amino-1-[[2-(butylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-cyclobutylamino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 18051985) has the molecular formula C27H40N4O5 and a molecular weight of 500.64 g/mol. Its IUPAC name is tert-butyl N-[4-amino-1-[[2-(butylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-cyclobutylamino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-amino-1-[[2-(butylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-cyclobutylamino]-1,4-dioxobutan-2-yl]carbamate
• PubChem CID: 18051985
• Molecular Formula: C27H40N4O5
• Molecular Weight: 500.64 g/mol
• Exact Mass: 500.30
• IUPAC Name: tert-butyl N-[4-amino-1-[[2-(butylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-cyclobutylamino]-1,4-dioxobutan-2-yl]carbamate
• SMILES: C=Cc1cccc(C(C(=O)NCCCC)N(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C2CCC2)c1
• InChI: InChI=1S/C27H40N4O5/c1-6-8-15-29-24(33)23(19-12-9-11-18(7-2)16-19)31(20-13-10-14-20)25(34)21(17-22(28)32)30-26(35)36-27(3,4)5/h7,9,11-12,16,20-21,23H,2,6,8,10,13-15,17H2,1,3-5H3,(H2,28,32)(H,29,33)(H,30,35)
• InChIKey: FBXIPCJZLCANRL-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 130.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.64
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[4-amino-1-[[2-(butylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-cyclobutylamino]-1,4-dioxobutan-2-yl]carbamate (CID 18051985) is tert-butyl N-[4-amino-1-[[2-(butylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-cyclobutylamino]-1,4-dioxobutan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[4-amino-1-[[2-(butylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-cyclobutylamino]-1,4-dioxobutan-2-yl]carbamate is C=Cc1cccc(C(C(=O)NCCCC)N(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C2CCC2)c1.

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

The InChIKey is FBXIPCJZLCANRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N4O5/c1-6-8-15-29-24(33)23(19-12-9-11-18(7-2)16-19)31(20-13-10-14-20)25(34)21(17-22(28)32)30-26(35)36-27(3,4)5/h7,9,11-12,16,20-21,23H,2,6,8,10,13-15,17H2,1,3-5H3,(H2,28,32)(H,29,33)(H,30,35).

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

tert-butyl N-[4-amino-1-[[2-(butylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-cyclobutylamino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 500.64 g/mol, XLogP of 3.44, 12 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-[[2-(butylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-cyclobutylamino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 18051985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).