tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamate

C27H33N3O5 — CID 18011220

About tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamate (PubChem CID 18011220) has the molecular formula C27H33N3O5 and a molecular weight of 479.58 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 18011220
• Molecular Formula: C27H33N3O5
• Molecular Weight: 479.58 g/mol
• Exact Mass: 479.24
• IUPAC Name: tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamate
• SMILES: C#Cc1ccccc1C(C(=O)Nc1ccccc1C)N(CCO)C(=O)C(C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C27H33N3O5/c1-7-20-13-9-10-14-21(20)23(24(32)29-22-15-11-8-12-18(22)2)30(16-17-31)25(33)19(3)28-26(34)35-27(4,5)6/h1,8-15,19,23,31H,16-17H2,2-6H3,(H,28,34)(H,29,32)
• InChIKey: LLDLGUYUTQCJMM-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.58
LogP ≤ 5	3.39
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-(2-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamate (CID 18011220) is tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamate is C#Cc1ccccc1C(C(=O)Nc1ccccc1C)N(CCO)C(=O)C(C)NC(=O)OC(C)(C)C.

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

The InChIKey is LLDLGUYUTQCJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O5/c1-7-20-13-9-10-14-21(20)23(24(32)29-22-15-11-8-12-18(22)2)30(16-17-31)25(33)19(3)28-26(34)35-27(4,5)6/h1,8-15,19,23,31H,16-17H2,2-6H3,(H,28,34)(H,29,32).

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

tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 479.58 g/mol, XLogP of 3.39, 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-[[1-(2-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18011220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).