tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-cyclobutylamino]-1,4-dioxobutan-2-yl]carbamate

C30H36N4O5 — CID 18051959

About tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-cyclobutylamino]-1,4-dioxobutan-2-yl]carbamate

tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-cyclobutylamino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 18051959) has the molecular formula C30H36N4O5 and a molecular weight of 532.64 g/mol. Its IUPAC name is tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-cyclobutylamino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-cyclobutylamino]-1,4-dioxobutan-2-yl]carbamate
• PubChem CID: 18051959
• Molecular Formula: C30H36N4O5
• Molecular Weight: 532.64 g/mol
• Exact Mass: 532.27
• IUPAC Name: tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-cyclobutylamino]-1,4-dioxobutan-2-yl]carbamate
• SMILES: C#Cc1ccc(C(C(=O)NCc2ccccc2)N(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C2CCC2)cc1
• InChI: InChI=1S/C30H36N4O5/c1-5-20-14-16-22(17-15-20)26(27(36)32-19-21-10-7-6-8-11-21)34(23-12-9-13-23)28(37)24(18-25(31)35)33-29(38)39-30(2,3)4/h1,6-8,10-11,14-17,23-24,26H,9,12-13,18-19H2,2-4H3,(H2,31,35)(H,32,36)(H,33,38)
• InChIKey: SRBFPFQCMLFNFZ-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 130.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.64
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-cyclobutylamino]-1,4-dioxobutan-2-yl]carbamate (CID 18051959) is tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-cyclobutylamino]-1,4-dioxobutan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-cyclobutylamino]-1,4-dioxobutan-2-yl]carbamate is C#Cc1ccc(C(C(=O)NCc2ccccc2)N(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C2CCC2)cc1.

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

The InChIKey is SRBFPFQCMLFNFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O5/c1-5-20-14-16-22(17-15-20)26(27(36)32-19-21-10-7-6-8-11-21)34(23-12-9-13-23)28(37)24(18-25(31)35)33-29(38)39-30(2,3)4/h1,6-8,10-11,14-17,23-24,26H,9,12-13,18-19H2,2-4H3,(H2,31,35)(H,32,36)(H,33,38).

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

tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-cyclobutylamino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 532.64 g/mol, XLogP of 3.18, 10 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-(benzylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-cyclobutylamino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 18051959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).