tert-butyl N-[2-[[1-(4-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-2-oxoethyl]carbamate

C22H31N3O5 — CID 18016898

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

tert-butyl N-[2-[[1-(4-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-2-oxoethyl]carbamate (PubChem CID 18016898) has the molecular formula C22H31N3O5 and a molecular weight of 417.51 g/mol. Its IUPAC name is tert-butyl N-[2-[[1-(4-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[1-(4-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-2-oxoethyl]carbamate
• PubChem CID: 18016898
• Molecular Formula: C22H31N3O5
• Molecular Weight: 417.51 g/mol
• Exact Mass: 417.23
• IUPAC Name: tert-butyl N-[2-[[1-(4-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-2-oxoethyl]carbamate
• SMILES: C#Cc1ccc(C(C(=O)NC(C)C)N(CCO)C(=O)CNC(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C22H31N3O5/c1-7-16-8-10-17(11-9-16)19(20(28)24-15(2)3)25(12-13-26)18(27)14-23-21(29)30-22(4,5)6/h1,8-11,15,19,26H,12-14H2,2-6H3,(H,23,29)(H,24,28)
• InChIKey: JILNDKXHWQWITN-UHFFFAOYSA-N
• XLogP: 1.58
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.51
LogP ≤ 5	1.58
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-[2-[[1-(4-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-2-oxoethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[1-(4-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-2-oxoethyl]carbamate (CID 18016898) is tert-butyl N-[2-[[1-(4-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-2-oxoethyl]carbamate.

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

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

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

The InChIKey is JILNDKXHWQWITN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O5/c1-7-16-8-10-17(11-9-16)19(20(28)24-15(2)3)25(12-13-26)18(27)14-23-21(29)30-22(4,5)6/h1,8-11,15,19,26H,12-14H2,2-6H3,(H,23,29)(H,24,28).

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

tert-butyl N-[2-[[1-(4-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-2-oxoethyl]carbamate has a molecular weight of 417.51 g/mol, XLogP of 1.58, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[1-(4-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 18016898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).