tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamate

C28H35N3O5 — CID 18011208

About tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamate (PubChem CID 18011208) has the molecular formula C28H35N3O5 and a molecular weight of 493.60 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 18011208
• Molecular Formula: C28H35N3O5
• Molecular Weight: 493.60 g/mol
• Exact Mass: 493.26
• IUPAC Name: tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamate
• SMILES: C#Cc1ccc(C(C(=O)Nc2c(C)cccc2C)N(CCO)C(=O)C(C)NC(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C28H35N3O5/c1-8-21-12-14-22(15-13-21)24(25(33)30-23-18(2)10-9-11-19(23)3)31(16-17-32)26(34)20(4)29-27(35)36-28(5,6)7/h1,9-15,20,24,32H,16-17H2,2-7H3,(H,29,35)(H,30,33)
• InChIKey: GVZWZJLPBFNOIJ-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.60
LogP ≤ 5	3.70
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-[[2-(2,6-dimethylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamate (CID 18011208) is tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamate is C#Cc1ccc(C(C(=O)Nc2c(C)cccc2C)N(CCO)C(=O)C(C)NC(=O)OC(C)(C)C)cc1.

What is the InChIKey of tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamate?

The InChIKey is GVZWZJLPBFNOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O5/c1-8-21-12-14-22(15-13-21)24(25(33)30-23-18(2)10-9-11-19(23)3)31(16-17-32)26(34)20(4)29-27(35)36-28(5,6)7/h1,9-15,20,24,32H,16-17H2,2-7H3,(H,29,35)(H,30,33).

What are the key properties of tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamate?

tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 493.60 g/mol, XLogP of 3.70, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18011208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).