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

C29H37N3O4 — CID 18019485

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

tert-butyl N-[2-[[1-(2-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-2-oxoethyl]carbamate (PubChem CID 18019485) has the molecular formula C29H37N3O4 and a molecular weight of 491.63 g/mol. Its IUPAC name is tert-butyl N-[2-[[1-(2-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[1-(2-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-2-oxoethyl]carbamate
• PubChem CID: 18019485
• Molecular Formula: C29H37N3O4
• Molecular Weight: 491.63 g/mol
• Exact Mass: 491.28
• IUPAC Name: tert-butyl N-[2-[[1-(2-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-2-oxoethyl]carbamate
• SMILES: C#Cc1ccccc1C(C(=O)Nc1ccccc1C)N(C(=O)CNC(=O)OC(C)(C)C)C(C)(C)CC
• InChI: InChI=1S/C29H37N3O4/c1-9-21-16-12-13-17-22(21)25(26(34)31-23-18-14-11-15-20(23)3)32(29(7,8)10-2)24(33)19-30-27(35)36-28(4,5)6/h1,11-18,25H,10,19H2,2-8H3,(H,30,35)(H,31,34)
• InChIKey: SMIBRDOANGGCHG-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.63
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-(2-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-2-oxoethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[1-(2-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-2-oxoethyl]carbamate (CID 18019485) is tert-butyl N-[2-[[1-(2-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-2-oxoethyl]carbamate.

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

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

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

The InChIKey is SMIBRDOANGGCHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O4/c1-9-21-16-12-13-17-22(21)25(26(34)31-23-18-14-11-15-20(23)3)32(29(7,8)10-2)24(33)19-30-27(35)36-28(4,5)6/h1,11-18,25H,10,19H2,2-8H3,(H,30,35)(H,31,34).

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

tert-butyl N-[2-[[1-(2-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-2-oxoethyl]carbamate has a molecular weight of 491.63 g/mol, XLogP of 5.20, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[1-(2-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 18019485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).