tert-butyl N-[4-amino-1-[[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1,4-dioxobutan-2-yl]carbamate

C29H38N4O6 — CID 18052204

About tert-butyl N-[4-amino-1-[[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1,4-dioxobutan-2-yl]carbamate

tert-butyl N-[4-amino-1-[[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 18052204) has the molecular formula C29H38N4O6 and a molecular weight of 538.65 g/mol. Its IUPAC name is tert-butyl N-[4-amino-1-[[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-amino-1-[[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1,4-dioxobutan-2-yl]carbamate
• PubChem CID: 18052204
• Molecular Formula: C29H38N4O6
• Molecular Weight: 538.65 g/mol
• Exact Mass: 538.28
• IUPAC Name: tert-butyl N-[4-amino-1-[[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1,4-dioxobutan-2-yl]carbamate
• SMILES: COc1ccc(NC(=O)C(c2ccc(C)cc2)N(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C2CC2C)cc1
• InChI: InChI=1S/C29H38N4O6/c1-17-7-9-19(10-8-17)25(26(35)31-20-11-13-21(38-6)14-12-20)33(23-15-18(23)2)27(36)22(16-24(30)34)32-28(37)39-29(3,4)5/h7-14,18,22-23,25H,15-16H2,1-6H3,(H2,30,34)(H,31,35)(H,32,37)
• InChIKey: RNGPPPHZAVXCLS-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 140.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.65
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[4-amino-1-[[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1,4-dioxobutan-2-yl]carbamate (CID 18052204) is tert-butyl N-[4-amino-1-[[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1,4-dioxobutan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[4-amino-1-[[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1,4-dioxobutan-2-yl]carbamate is COc1ccc(NC(=O)C(c2ccc(C)cc2)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-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1,4-dioxobutan-2-yl]carbamate?

The InChIKey is RNGPPPHZAVXCLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O6/c1-17-7-9-19(10-8-17)25(26(35)31-20-11-13-21(38-6)14-12-20)33(23-15-18(23)2)27(36)22(16-24(30)34)32-28(37)39-29(3,4)5/h7-14,18,22-23,25H,15-16H2,1-6H3,(H2,30,34)(H,31,35)(H,32,37).

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

tert-butyl N-[4-amino-1-[[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 538.65 g/mol, XLogP of 3.69, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-amino-1-[[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 18052204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).