tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-heptylamino]-1-oxo-3-phenylpropan-2-yl]carbamate

C36H55N3O4 — CID 18217804

About tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-heptylamino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-heptylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 18217804) has the molecular formula C36H55N3O4 and a molecular weight of 593.85 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-heptylamino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-heptylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
• PubChem CID: 18217804
• Molecular Formula: C36H55N3O4
• Molecular Weight: 593.85 g/mol
• Exact Mass: 593.42
• IUPAC Name: tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-heptylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
• SMILES: CCCCCCCN(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(C(=O)NCCCCC)c1ccc(C)cc1C
• InChI: InChI=1S/C36H55N3O4/c1-8-10-12-13-18-24-39(32(33(40)37-23-17-11-9-2)30-22-21-27(3)25-28(30)4)34(41)31(26-29-19-15-14-16-20-29)38-35(42)43-36(5,6)7/h14-16,19-22,25,31-32H,8-13,17-18,23-24,26H2,1-7H3,(H,37,40)(H,38,42)
• InChIKey: DZPAMSRYHPYROX-UHFFFAOYSA-N
• XLogP: 7.59
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 17
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.85
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-heptylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-heptylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 18217804) is tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-heptylamino]-1-oxo-3-phenylpropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-heptylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-heptylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is CCCCCCCN(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(C(=O)NCCCCC)c1ccc(C)cc1C.

What is the InChIKey of tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-heptylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The InChIKey is DZPAMSRYHPYROX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H55N3O4/c1-8-10-12-13-18-24-39(32(33(40)37-23-17-11-9-2)30-22-21-27(3)25-28(30)4)34(41)31(26-29-19-15-14-16-20-29)38-35(42)43-36(5,6)7/h14-16,19-22,25,31-32H,8-13,17-18,23-24,26H2,1-7H3,(H,37,40)(H,38,42).

What are the key properties of tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-heptylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?

tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-heptylamino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 593.85 g/mol, XLogP of 7.59, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-heptylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 18217804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).