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

C23H36N4O5 — CID 18049345

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

tert-butyl N-[4-amino-1-[[2-(butylamino)-1-(4-methylphenyl)-2-oxoethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 18049345) has the molecular formula C23H36N4O5 and a molecular weight of 448.56 g/mol. Its IUPAC name is tert-butyl N-[4-amino-1-[[2-(butylamino)-1-(4-methylphenyl)-2-oxoethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-amino-1-[[2-(butylamino)-1-(4-methylphenyl)-2-oxoethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate
• PubChem CID: 18049345
• Molecular Formula: C23H36N4O5
• Molecular Weight: 448.56 g/mol
• Exact Mass: 448.27
• IUPAC Name: tert-butyl N-[4-amino-1-[[2-(butylamino)-1-(4-methylphenyl)-2-oxoethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate
• SMILES: CCCCNC(=O)C(c1ccc(C)cc1)N(C)C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C23H36N4O5/c1-7-8-13-25-20(29)19(16-11-9-15(2)10-12-16)27(6)21(30)17(14-18(24)28)26-22(31)32-23(3,4)5/h9-12,17,19H,7-8,13-14H2,1-6H3,(H2,24,28)(H,25,29)(H,26,31)
• InChIKey: VVNZPYOWLGNLCH-UHFFFAOYSA-N
• XLogP: 2.18
• TPSA: 130.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.56
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-(4-methylphenyl)-2-oxoethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[4-amino-1-[[2-(butylamino)-1-(4-methylphenyl)-2-oxoethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate (CID 18049345) is tert-butyl N-[4-amino-1-[[2-(butylamino)-1-(4-methylphenyl)-2-oxoethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[4-amino-1-[[2-(butylamino)-1-(4-methylphenyl)-2-oxoethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate is CCCCNC(=O)C(c1ccc(C)cc1)N(C)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-(4-methylphenyl)-2-oxoethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate?

The InChIKey is VVNZPYOWLGNLCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O5/c1-7-8-13-25-20(29)19(16-11-9-15(2)10-12-16)27(6)21(30)17(14-18(24)28)26-22(31)32-23(3,4)5/h9-12,17,19H,7-8,13-14H2,1-6H3,(H2,24,28)(H,25,29)(H,26,31).

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

tert-butyl N-[4-amino-1-[[2-(butylamino)-1-(4-methylphenyl)-2-oxoethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 448.56 g/mol, XLogP of 2.18, 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-(butylamino)-1-(4-methylphenyl)-2-oxoethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 18049345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).