tert-butyl N-[4-amino-1-[[1-(2-hydroxy-3-methylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1,4-dioxobutan-2-yl]carbamate

C29H38N4O7 — CID 18052324

About tert-butyl N-[4-amino-1-[[1-(2-hydroxy-3-methylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1,4-dioxobutan-2-yl]carbamate

tert-butyl N-[4-amino-1-[[1-(2-hydroxy-3-methylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 18052324) has the molecular formula C29H38N4O7 and a molecular weight of 554.64 g/mol. Its IUPAC name is tert-butyl N-[4-amino-1-[[1-(2-hydroxy-3-methylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-amino-1-[[1-(2-hydroxy-3-methylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1,4-dioxobutan-2-yl]carbamate
• PubChem CID: 18052324
• Molecular Formula: C29H38N4O7
• Molecular Weight: 554.64 g/mol
• Exact Mass: 554.27
• IUPAC Name: tert-butyl N-[4-amino-1-[[1-(2-hydroxy-3-methylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1,4-dioxobutan-2-yl]carbamate
• SMILES: COc1ccc(NC(=O)C(c2cccc(C)c2O)N(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C2CC2C)cc1
• InChI: InChI=1S/C29H38N4O7/c1-16-8-7-9-20(25(16)35)24(26(36)31-18-10-12-19(39-6)13-11-18)33(22-14-17(22)2)27(37)21(15-23(30)34)32-28(38)40-29(3,4)5/h7-13,17,21-22,24,35H,14-15H2,1-6H3,(H2,30,34)(H,31,36)(H,32,38)
• InChIKey: BHRUQODXNIFVOY-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 160.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.64
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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-[4-amino-1-[[1-(2-hydroxy-3-methylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1,4-dioxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[4-amino-1-[[1-(2-hydroxy-3-methylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1,4-dioxobutan-2-yl]carbamate (CID 18052324) is tert-butyl N-[4-amino-1-[[1-(2-hydroxy-3-methylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1,4-dioxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[4-amino-1-[[1-(2-hydroxy-3-methylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1,4-dioxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[4-amino-1-[[1-(2-hydroxy-3-methylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1,4-dioxobutan-2-yl]carbamate is COc1ccc(NC(=O)C(c2cccc(C)c2O)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-[[1-(2-hydroxy-3-methylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1,4-dioxobutan-2-yl]carbamate?

The InChIKey is BHRUQODXNIFVOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O7/c1-16-8-7-9-20(25(16)35)24(26(36)31-18-10-12-19(39-6)13-11-18)33(22-14-17(22)2)27(37)21(15-23(30)34)32-28(38)40-29(3,4)5/h7-13,17,21-22,24,35H,14-15H2,1-6H3,(H2,30,34)(H,31,36)(H,32,38).

What are the key properties of tert-butyl N-[4-amino-1-[[1-(2-hydroxy-3-methylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1,4-dioxobutan-2-yl]carbamate?

tert-butyl N-[4-amino-1-[[1-(2-hydroxy-3-methylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 554.64 g/mol, XLogP of 3.39, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-amino-1-[[1-(2-hydroxy-3-methylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 18052324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).