tert-butyl N-[4-amino-1-[[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propylamino]-1,4-dioxobutan-2-yl]carbamate

C25H36N4O5 — CID 18051398

About tert-butyl N-[4-amino-1-[[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propylamino]-1,4-dioxobutan-2-yl]carbamate

tert-butyl N-[4-amino-1-[[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propylamino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 18051398) has the molecular formula C25H36N4O5 and a molecular weight of 472.59 g/mol. Its IUPAC name is tert-butyl N-[4-amino-1-[[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propylamino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-amino-1-[[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propylamino]-1,4-dioxobutan-2-yl]carbamate
• PubChem CID: 18051398
• Molecular Formula: C25H36N4O5
• Molecular Weight: 472.59 g/mol
• Exact Mass: 472.27
• IUPAC Name: tert-butyl N-[4-amino-1-[[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propylamino]-1,4-dioxobutan-2-yl]carbamate
• SMILES: C#Cc1ccccc1C(C(=O)NC(C)C)N(CCC)C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C25H36N4O5/c1-8-14-29(23(32)19(15-20(26)30)28-24(33)34-25(5,6)7)21(22(31)27-16(3)4)18-13-11-10-12-17(18)9-2/h2,10-13,16,19,21H,8,14-15H2,1,3-7H3,(H2,26,30)(H,27,31)(H,28,33)
• InChIKey: OOYNTXCVQUHNQB-UHFFFAOYSA-N
• XLogP: 2.24
• TPSA: 130.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.59
LogP ≤ 5	2.24
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-[[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propylamino]-1,4-dioxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[4-amino-1-[[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propylamino]-1,4-dioxobutan-2-yl]carbamate (CID 18051398) is tert-butyl N-[4-amino-1-[[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propylamino]-1,4-dioxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[4-amino-1-[[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propylamino]-1,4-dioxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[4-amino-1-[[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propylamino]-1,4-dioxobutan-2-yl]carbamate is C#Cc1ccccc1C(C(=O)NC(C)C)N(CCC)C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[4-amino-1-[[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propylamino]-1,4-dioxobutan-2-yl]carbamate?

The InChIKey is OOYNTXCVQUHNQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O5/c1-8-14-29(23(32)19(15-20(26)30)28-24(33)34-25(5,6)7)21(22(31)27-16(3)4)18-13-11-10-12-17(18)9-2/h2,10-13,16,19,21H,8,14-15H2,1,3-7H3,(H2,26,30)(H,27,31)(H,28,33).

What are the key properties of tert-butyl N-[4-amino-1-[[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propylamino]-1,4-dioxobutan-2-yl]carbamate?

tert-butyl N-[4-amino-1-[[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propylamino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 472.59 g/mol, XLogP of 2.24, 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-[[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propylamino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 18051398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).