Tert-butyl N-[1-[ethyl-[2-(4-methoxyanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C₂₈H₃₉N₃O₅ — CID 18038209

About Tert-butyl N-[1-[ethyl-[2-(4-methoxyanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

Tert-butyl N-[1-[ethyl-[2-(4-methoxyanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 18038209) has the molecular formula C₂₈H₃₉N₃O₅ and a molecular weight of 497.64 g/mol. Its IUPAC name is tert-butyl N-[1-[ethyl-[2-(4-methoxyanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: Tert-butyl N-[1-[ethyl-[2-(4-methoxyanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 18038209
• Molecular Formula: C₂₈H₃₉N₃O₅
• Molecular Weight: 497.64 g/mol
• Exact Mass: 497.29
• IUPAC Name: tert-butyl N-[1-[ethyl-[2-(4-methoxyanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(C(=O)Nc1ccc(OC)cc1)c1ccccc1C
• InChI: InChI=1S/C28H39N3O5/c1-9-31(26(33)23(18(2)3)30-27(34)36-28(5,6)7)24(22-13-11-10-12-19(22)4)25(32)29-20-14-16-21(35-8)17-15-20/h10-18,23-24H,9H2,1-8H3,(H,29,32)(H,30,34)
• InChIKey: NAHUUBJOBXFYDG-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.64
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of Tert-butyl N-[1-[ethyl-[2-(4-methoxyanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of Tert-butyl N-[1-[ethyl-[2-(4-methoxyanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 18038209) is tert-butyl N-[1-[ethyl-[2-(4-methoxyanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for Tert-butyl N-[1-[ethyl-[2-(4-methoxyanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for Tert-butyl N-[1-[ethyl-[2-(4-methoxyanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is CCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(C(=O)Nc1ccc(OC)cc1)c1ccccc1C.

What is the InChIKey of Tert-butyl N-[1-[ethyl-[2-(4-methoxyanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is NAHUUBJOBXFYDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O5/c1-9-31(26(33)23(18(2)3)30-27(34)36-28(5,6)7)24(22-13-11-10-12-19(22)4)25(32)29-20-14-16-21(35-8)17-15-20/h10-18,23-24H,9H2,1-8H3,(H,29,32)(H,30,34).

What are the key properties of Tert-butyl N-[1-[ethyl-[2-(4-methoxyanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

Tert-butyl N-[1-[ethyl-[2-(4-methoxyanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 497.64 g/mol, XLogP of 5.08, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl N-[1-[ethyl-[2-(4-methoxyanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18038209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 18038209 — identifiers, structure, computed properties (public domain)

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