tert-butyl N-[4-amino-1-[[2-(2-chloro-6-methylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1,4-dioxobutan-2-yl]carbamate

C30H39ClN4O5 — CID 18052292

About tert-butyl N-[4-amino-1-[[2-(2-chloro-6-methylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1,4-dioxobutan-2-yl]carbamate

tert-butyl N-[4-amino-1-[[2-(2-chloro-6-methylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 18052292) has the molecular formula C30H39ClN4O5 and a molecular weight of 571.12 g/mol. Its IUPAC name is tert-butyl N-[4-amino-1-[[2-(2-chloro-6-methylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-amino-1-[[2-(2-chloro-6-methylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1,4-dioxobutan-2-yl]carbamate
• PubChem CID: 18052292
• Molecular Formula: C30H39ClN4O5
• Molecular Weight: 571.12 g/mol
• Exact Mass: 570.26
• IUPAC Name: tert-butyl N-[4-amino-1-[[2-(2-chloro-6-methylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1,4-dioxobutan-2-yl]carbamate
• SMILES: CCc1ccc(C(C(=O)Nc2c(C)cccc2Cl)N(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C2CC2C)cc1
• InChI: InChI=1S/C30H39ClN4O5/c1-7-19-11-13-20(14-12-19)26(27(37)34-25-17(2)9-8-10-21(25)31)35(23-15-18(23)3)28(38)22(16-24(32)36)33-29(39)40-30(4,5)6/h8-14,18,22-23,26H,7,15-16H2,1-6H3,(H2,32,36)(H,33,39)(H,34,37)
• InChIKey: HTEMFAQAYDBWIR-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 130.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.12
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-amino-1-[[2-(2-chloro-6-methylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1,4-dioxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[4-amino-1-[[2-(2-chloro-6-methylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1,4-dioxobutan-2-yl]carbamate (CID 18052292) is tert-butyl N-[4-amino-1-[[2-(2-chloro-6-methylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1,4-dioxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[4-amino-1-[[2-(2-chloro-6-methylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1,4-dioxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[4-amino-1-[[2-(2-chloro-6-methylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1,4-dioxobutan-2-yl]carbamate is CCc1ccc(C(C(=O)Nc2c(C)cccc2Cl)N(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C2CC2C)cc1.

What is the InChIKey of tert-butyl N-[4-amino-1-[[2-(2-chloro-6-methylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1,4-dioxobutan-2-yl]carbamate?

The InChIKey is HTEMFAQAYDBWIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39ClN4O5/c1-7-19-11-13-20(14-12-19)26(27(37)34-25-17(2)9-8-10-21(25)31)35(23-15-18(23)3)28(38)22(16-24(32)36)33-29(39)40-30(4,5)6/h8-14,18,22-23,26H,7,15-16H2,1-6H3,(H2,32,36)(H,33,39)(H,34,37).

What are the key properties of tert-butyl N-[4-amino-1-[[2-(2-chloro-6-methylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1,4-dioxobutan-2-yl]carbamate?

tert-butyl N-[4-amino-1-[[2-(2-chloro-6-methylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 571.12 g/mol, XLogP of 4.90, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-amino-1-[[2-(2-chloro-6-methylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 18052292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).