tert-butyl N-[1-[[2-(butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxo-3-phenylpropan-2-yl]carbamate

C31H43N3O4 — CID 18214052

About tert-butyl N-[1-[[2-(butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[1-[[2-(butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 18214052) has the molecular formula C31H43N3O4 and a molecular weight of 521.70 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[2-(butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
• PubChem CID: 18214052
• Molecular Formula: C31H43N3O4
• Molecular Weight: 521.70 g/mol
• Exact Mass: 521.33
• IUPAC Name: tert-butyl N-[1-[[2-(butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
• SMILES: CCCCNC(=O)C(c1ccc(CC)cc1)N(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C1CC1
• InChI: InChI=1S/C31H43N3O4/c1-6-8-20-32-28(35)27(24-16-14-22(7-2)15-17-24)34(25-18-19-25)29(36)26(21-23-12-10-9-11-13-23)33-30(37)38-31(3,4)5/h9-17,25-27H,6-8,18-21H2,1-5H3,(H,32,35)(H,33,37)
• InChIKey: MQHBWRPPYBHUQL-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.70
LogP ≤ 5	5.33
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-[[2-(butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[2-(butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 18214052) is tert-butyl N-[1-[[2-(butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxo-3-phenylpropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[2-(butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[2-(butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is CCCCNC(=O)C(c1ccc(CC)cc1)N(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C1CC1.

What is the InChIKey of tert-butyl N-[1-[[2-(butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The InChIKey is MQHBWRPPYBHUQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N3O4/c1-6-8-20-32-28(35)27(24-16-14-22(7-2)15-17-24)34(25-18-19-25)29(36)26(21-23-12-10-9-11-13-23)33-30(37)38-31(3,4)5/h9-17,25-27H,6-8,18-21H2,1-5H3,(H,32,35)(H,33,37).

What are the key properties of tert-butyl N-[1-[[2-(butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?

tert-butyl N-[1-[[2-(butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 521.70 g/mol, XLogP of 5.33, 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-[[2-(butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 18214052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).