tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-heptylamino]-1,4-dioxobutan-2-yl]carbamate

C33H48N4O5 — CID 18054674

About tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-heptylamino]-1,4-dioxobutan-2-yl]carbamate

tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-heptylamino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 18054674) has the molecular formula C33H48N4O5 and a molecular weight of 580.77 g/mol. Its IUPAC name is tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-heptylamino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-heptylamino]-1,4-dioxobutan-2-yl]carbamate
• PubChem CID: 18054674
• Molecular Formula: C33H48N4O5
• Molecular Weight: 580.77 g/mol
• Exact Mass: 580.36
• IUPAC Name: tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-heptylamino]-1,4-dioxobutan-2-yl]carbamate
• SMILES: CCCCCCCN(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NCc1ccccc1)c1cc(C)ccc1C
• InChI: InChI=1S/C33H48N4O5/c1-7-8-9-10-14-19-37(31(40)27(21-28(34)38)36-32(41)42-33(4,5)6)29(26-20-23(2)17-18-24(26)3)30(39)35-22-25-15-12-11-13-16-25/h11-13,15-18,20,27,29H,7-10,14,19,21-22H2,1-6H3,(H2,34,38)(H,35,39)(H,36,41)
• InChIKey: UARYLDVUJJJNBX-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 130.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.77
LogP ≤ 5	5.23
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-(benzylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-heptylamino]-1,4-dioxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-heptylamino]-1,4-dioxobutan-2-yl]carbamate (CID 18054674) is tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-heptylamino]-1,4-dioxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-heptylamino]-1,4-dioxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-heptylamino]-1,4-dioxobutan-2-yl]carbamate is CCCCCCCN(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NCc1ccccc1)c1cc(C)ccc1C.

What is the InChIKey of tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-heptylamino]-1,4-dioxobutan-2-yl]carbamate?

The InChIKey is UARYLDVUJJJNBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48N4O5/c1-7-8-9-10-14-19-37(31(40)27(21-28(34)38)36-32(41)42-33(4,5)6)29(26-20-23(2)17-18-24(26)3)30(39)35-22-25-15-12-11-13-16-25/h11-13,15-18,20,27,29H,7-10,14,19,21-22H2,1-6H3,(H2,34,38)(H,35,39)(H,36,41).

What are the key properties of tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-heptylamino]-1,4-dioxobutan-2-yl]carbamate?

tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-heptylamino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 580.77 g/mol, XLogP of 5.23, 15 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-(benzylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-heptylamino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 18054674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).