tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]carbamate

C26H34ClN3O4 — CID 18017417

About tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]carbamate (PubChem CID 18017417) has the molecular formula C26H34ClN3O4 and a molecular weight of 488.03 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]carbamate
• PubChem CID: 18017417
• Molecular Formula: C26H34ClN3O4
• Molecular Weight: 488.03 g/mol
• Exact Mass: 487.22
• IUPAC Name: tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]carbamate
• SMILES: Cc1cccc(C(C(=O)Nc2c(C)cccc2Cl)N(C(=O)CNC(=O)OC(C)(C)C)C(C)C)c1
• InChI: InChI=1S/C26H34ClN3O4/c1-16(2)30(21(31)15-28-25(33)34-26(5,6)7)23(19-12-8-10-17(3)14-19)24(32)29-22-18(4)11-9-13-20(22)27/h8-14,16,23H,15H2,1-7H3,(H,28,33)(H,29,32)
• InChIKey: MGJABKFPLJNCQS-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.03
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]carbamate (CID 18017417) is tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]carbamate is Cc1cccc(C(C(=O)Nc2c(C)cccc2Cl)N(C(=O)CNC(=O)OC(C)(C)C)C(C)C)c1.

What is the InChIKey of tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]carbamate?

The InChIKey is MGJABKFPLJNCQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34ClN3O4/c1-16(2)30(21(31)15-28-25(33)34-26(5,6)7)23(19-12-8-10-17(3)14-19)24(32)29-22-18(4)11-9-13-20(22)27/h8-14,16,23H,15H2,1-7H3,(H,28,33)(H,29,32).

What are the key properties of tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]carbamate?

tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]carbamate has a molecular weight of 488.03 g/mol, XLogP of 5.40, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 18017417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).