tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-pentylamino]-1-oxo-3-phenylpropan-2-yl]carbamate

C36H47N3O4 — CID 18216637

About tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-pentylamino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-pentylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 18216637) has the molecular formula C36H47N3O4 and a molecular weight of 585.79 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-pentylamino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-pentylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
• PubChem CID: 18216637
• Molecular Formula: C36H47N3O4
• Molecular Weight: 585.79 g/mol
• Exact Mass: 585.36
• IUPAC Name: tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-pentylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
• SMILES: CCCCCN(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccccc1C)c1cc(C)cc(C)c1
• InChI: InChI=1S/C36H47N3O4/c1-8-9-15-20-39(34(41)31(24-28-17-11-10-12-18-28)38-35(42)43-36(5,6)7)32(29-22-25(2)21-26(3)23-29)33(40)37-30-19-14-13-16-27(30)4/h10-14,16-19,21-23,31-32H,8-9,15,20,24H2,1-7H3,(H,37,40)(H,38,42)
• InChIKey: MHEYZDVBAGQGHX-UHFFFAOYSA-N
• XLogP: 7.45
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.79
LogP ≤ 5	7.45
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-(3,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-pentylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-pentylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 18216637) is tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-pentylamino]-1-oxo-3-phenylpropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-pentylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-pentylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is CCCCCN(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccccc1C)c1cc(C)cc(C)c1.

What is the InChIKey of tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-pentylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The InChIKey is MHEYZDVBAGQGHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47N3O4/c1-8-9-15-20-39(34(41)31(24-28-17-11-10-12-18-28)38-35(42)43-36(5,6)7)32(29-22-25(2)21-26(3)23-29)33(40)37-30-19-14-13-16-27(30)4/h10-14,16-19,21-23,31-32H,8-9,15,20,24H2,1-7H3,(H,37,40)(H,38,42).

What are the key properties of tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-pentylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?

tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-pentylamino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 585.79 g/mol, XLogP of 7.45, 12 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-(3,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-pentylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 18216637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).