tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate

C28H34ClN3O4 — CID 18038012

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

tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 18038012) has the molecular formula C28H34ClN3O4 and a molecular weight of 512.05 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 18038012
• Molecular Formula: C28H34ClN3O4
• Molecular Weight: 512.05 g/mol
• Exact Mass: 511.22
• IUPAC Name: tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: C#Cc1ccccc1C(C(=O)Nc1c(C)cccc1Cl)N(C)C(=O)C(NC(=O)OC(C)(C)C)C(C)C
• InChI: InChI=1S/C28H34ClN3O4/c1-9-19-14-10-11-15-20(19)24(25(33)30-23-18(4)13-12-16-21(23)29)32(8)26(34)22(17(2)3)31-27(35)36-28(5,6)7/h1,10-17,22,24H,2-8H3,(H,30,33)(H,31,35)
• InChIKey: JLKPLIOMVKBANC-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.05
LogP ≤ 5	5.32
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-[1-[[2-(2-chloro-6-methylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 18038012) is tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate is C#Cc1ccccc1C(C(=O)Nc1c(C)cccc1Cl)N(C)C(=O)C(NC(=O)OC(C)(C)C)C(C)C.

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

The InChIKey is JLKPLIOMVKBANC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClN3O4/c1-9-19-14-10-11-15-20(19)24(25(33)30-23-18(4)13-12-16-21(23)29)32(8)26(34)22(17(2)3)31-27(35)36-28(5,6)7/h1,10-17,22,24H,2-8H3,(H,30,33)(H,31,35).

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

tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 512.05 g/mol, XLogP of 5.32, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18038012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).