tert-butyl N-[1-[ethynyl-[1-(2-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

C29H37N3O5 — CID 18044340

About tert-butyl N-[1-[ethynyl-[1-(2-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[1-[ethynyl-[1-(2-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18044340) has the molecular formula C29H37N3O5 and a molecular weight of 507.63 g/mol. Its IUPAC name is tert-butyl N-[1-[ethynyl-[1-(2-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[ethynyl-[1-(2-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 18044340
• Molecular Formula: C29H37N3O5
• Molecular Weight: 507.63 g/mol
• Exact Mass: 507.27
• IUPAC Name: tert-butyl N-[1-[ethynyl-[1-(2-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
• SMILES: C#CN(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccccc1C)c1cccc(C)c1O
• InChI: InChI=1S/C29H37N3O5/c1-9-32(27(35)23(17-18(2)3)31-28(36)37-29(6,7)8)24(21-15-12-14-20(5)25(21)33)26(34)30-22-16-11-10-13-19(22)4/h1,10-16,18,23-24,33H,17H2,2-8H3,(H,30,34)(H,31,36)
• InChIKey: ZVUAYYVXSIKYCL-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.63
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[ethynyl-[1-(2-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[ethynyl-[1-(2-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 18044340) is tert-butyl N-[1-[ethynyl-[1-(2-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[ethynyl-[1-(2-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[ethynyl-[1-(2-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is C#CN(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccccc1C)c1cccc(C)c1O.

What is the InChIKey of tert-butyl N-[1-[ethynyl-[1-(2-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is ZVUAYYVXSIKYCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O5/c1-9-32(27(35)23(17-18(2)3)31-28(36)37-29(6,7)8)24(21-15-12-14-20(5)25(21)33)26(34)30-22-16-11-10-13-19(22)4/h1,10-16,18,23-24,33H,17H2,2-8H3,(H,30,34)(H,31,36).

What are the key properties of tert-butyl N-[1-[ethynyl-[1-(2-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

tert-butyl N-[1-[ethynyl-[1-(2-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 507.63 g/mol, XLogP of 5.05, 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-[ethynyl-[1-(2-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18044340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).