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

C24H35N3O5 — CID 18016901

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

tert-butyl N-[2-[[1-(4-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-2-oxoethyl]carbamate (PubChem CID 18016901) has the molecular formula C24H35N3O5 and a molecular weight of 445.56 g/mol. Its IUPAC name is tert-butyl N-[2-[[1-(4-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[1-(4-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-2-oxoethyl]carbamate
• PubChem CID: 18016901
• Molecular Formula: C24H35N3O5
• Molecular Weight: 445.56 g/mol
• Exact Mass: 445.26
• IUPAC Name: tert-butyl N-[2-[[1-(4-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-2-oxoethyl]carbamate
• SMILES: C#Cc1ccc(C(C(=O)NC(C)CCC)N(CCO)C(=O)CNC(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C24H35N3O5/c1-7-9-17(3)26-22(30)21(19-12-10-18(8-2)11-13-19)27(14-15-28)20(29)16-25-23(31)32-24(4,5)6/h2,10-13,17,21,28H,7,9,14-16H2,1,3-6H3,(H,25,31)(H,26,30)
• InChIKey: XARDZEIFIHCYON-UHFFFAOYSA-N
• XLogP: 2.36
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.56
LogP ≤ 5	2.36
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-(pentan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-2-oxoethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[1-(4-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-2-oxoethyl]carbamate (CID 18016901) is tert-butyl N-[2-[[1-(4-ethynylphenyl)-2-oxo-2-(pentan-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-(pentan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-2-oxoethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[[1-(4-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-2-oxoethyl]carbamate is C#Cc1ccc(C(C(=O)NC(C)CCC)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-(pentan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-2-oxoethyl]carbamate?

The InChIKey is XARDZEIFIHCYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O5/c1-7-9-17(3)26-22(30)21(19-12-10-18(8-2)11-13-19)27(14-15-28)20(29)16-25-23(31)32-24(4,5)6/h2,10-13,17,21,28H,7,9,14-16H2,1,3-6H3,(H,25,31)(H,26,30).

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

tert-butyl N-[2-[[1-(4-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-2-oxoethyl]carbamate has a molecular weight of 445.56 g/mol, XLogP of 2.36, 10 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-(pentan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 18016901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).