tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate

C25H37N3O5 — CID 18039698

About tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 18039698) has the molecular formula C25H37N3O5 and a molecular weight of 459.59 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 18039698
• Molecular Formula: C25H37N3O5
• Molecular Weight: 459.59 g/mol
• Exact Mass: 459.27
• IUPAC Name: tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: C#Cc1ccc(C(C(=O)NC(C)C)N(CCO)C(=O)C(NC(=O)OC(C)(C)C)C(C)C)cc1
• InChI: InChI=1S/C25H37N3O5/c1-9-18-10-12-19(13-11-18)21(22(30)26-17(4)5)28(14-15-29)23(31)20(16(2)3)27-24(32)33-25(6,7)8/h1,10-13,16-17,20-21,29H,14-15H2,2-8H3,(H,26,30)(H,27,32)
• InChIKey: FQOAQGNIPZPYIP-UHFFFAOYSA-N
• XLogP: 2.60
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.59
LogP ≤ 5	2.60
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-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 18039698) is tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate is C#Cc1ccc(C(C(=O)NC(C)C)N(CCO)C(=O)C(NC(=O)OC(C)(C)C)C(C)C)cc1.

What is the InChIKey of tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is FQOAQGNIPZPYIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O5/c1-9-18-10-12-19(13-11-18)21(22(30)26-17(4)5)28(14-15-29)23(31)20(16(2)3)27-24(32)33-25(6,7)8/h1,10-13,16-17,20-21,29H,14-15H2,2-8H3,(H,26,30)(H,27,32).

What are the key properties of tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 459.59 g/mol, XLogP of 2.60, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18039698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).