tert-butyl N-[4-amino-1-[[2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1,4-dioxobutan-2-yl]carbamate

C25H40N4O6 — CID 18051190

About tert-butyl N-[4-amino-1-[[2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1,4-dioxobutan-2-yl]carbamate

tert-butyl N-[4-amino-1-[[2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 18051190) has the molecular formula C25H40N4O6 and a molecular weight of 492.62 g/mol. Its IUPAC name is tert-butyl N-[4-amino-1-[[2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-amino-1-[[2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1,4-dioxobutan-2-yl]carbamate
• PubChem CID: 18051190
• Molecular Formula: C25H40N4O6
• Molecular Weight: 492.62 g/mol
• Exact Mass: 492.29
• IUPAC Name: tert-butyl N-[4-amino-1-[[2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1,4-dioxobutan-2-yl]carbamate
• SMILES: CCCCNC(=O)C(c1ccc(C)cc1C)N(CCO)C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C25H40N4O6/c1-7-8-11-27-22(32)21(18-10-9-16(2)14-17(18)3)29(12-13-30)23(33)19(15-20(26)31)28-24(34)35-25(4,5)6/h9-10,14,19,21,30H,7-8,11-13,15H2,1-6H3,(H2,26,31)(H,27,32)(H,28,34)
• InChIKey: JLVNYFCWAGUHKT-UHFFFAOYSA-N
• XLogP: 1.85
• TPSA: 151.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.62
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[4-amino-1-[[2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1,4-dioxobutan-2-yl]carbamate (CID 18051190) is tert-butyl N-[4-amino-1-[[2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1,4-dioxobutan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[4-amino-1-[[2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1,4-dioxobutan-2-yl]carbamate is CCCCNC(=O)C(c1ccc(C)cc1C)N(CCO)C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[4-amino-1-[[2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1,4-dioxobutan-2-yl]carbamate?

The InChIKey is JLVNYFCWAGUHKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N4O6/c1-7-8-11-27-22(32)21(18-10-9-16(2)14-17(18)3)29(12-13-30)23(33)19(15-20(26)31)28-24(34)35-25(4,5)6/h9-10,14,19,21,30H,7-8,11-13,15H2,1-6H3,(H2,26,31)(H,27,32)(H,28,34).

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

tert-butyl N-[4-amino-1-[[2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 492.62 g/mol, XLogP of 1.85, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-amino-1-[[2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 18051190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).