tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate

C28H38ClN3O5 — CID 18038357

About tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 18038357) has the molecular formula C28H38ClN3O5 and a molecular weight of 532.08 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 18038357
• Molecular Formula: C28H38ClN3O5
• Molecular Weight: 532.08 g/mol
• Exact Mass: 531.25
• IUPAC Name: tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(C(=O)Nc1c(C)cccc1Cl)c1cccc(C)c1O
• InChI: InChI=1S/C28H38ClN3O5/c1-9-32(26(35)21(16(2)3)31-27(36)37-28(6,7)8)23(19-14-10-13-18(5)24(19)33)25(34)30-22-17(4)12-11-15-20(22)29/h10-16,21,23,33H,9H2,1-8H3,(H,30,34)(H,31,36)
• InChIKey: NPWVWQZRGYKKSN-UHFFFAOYSA-N
• XLogP: 5.74
• 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	532.08
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 18038357) is tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate is CCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(C(=O)Nc1c(C)cccc1Cl)c1cccc(C)c1O.

What is the InChIKey of tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is NPWVWQZRGYKKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38ClN3O5/c1-9-32(26(35)21(16(2)3)31-27(36)37-28(6,7)8)23(19-14-10-13-18(5)24(19)33)25(34)30-22-17(4)12-11-15-20(22)29/h10-16,21,23,33H,9H2,1-8H3,(H,30,34)(H,31,36).

What are the key properties of tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 532.08 g/mol, XLogP of 5.74, 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-chloro-6-methylanilino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18038357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).