tert-butyl N-[4-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]pentan-2-yl]carbamate;ethane;hexan-3-one;N-methylmethanamine

C30H55N3O5 — CID 144805784

About tert-butyl N-[4-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]pentan-2-yl]carbamate;ethane;hexan-3-one;N-methylmethanamine

tert-butyl N-[4-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]pentan-2-yl]carbamate;ethane;hexan-3-one;N-methylmethanamine (PubChem CID 144805784) has the molecular formula C30H55N3O5 and a molecular weight of 537.79 g/mol. Its IUPAC name is tert-butyl N-[4-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]pentan-2-yl]carbamate;ethane;hexan-3-one;N-methylmethanamine.

Molecular Properties

• Compound Name: tert-butyl N-[4-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]pentan-2-yl]carbamate;ethane;hexan-3-one;N-methylmethanamine
• PubChem CID: 144805784
• Molecular Formula: C30H55N3O5
• Molecular Weight: 537.79 g/mol
• Exact Mass: 537.41
• IUPAC Name: tert-butyl N-[4-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]pentan-2-yl]carbamate;ethane;hexan-3-one;N-methylmethanamine
• SMILES: CC.CC(C)CC(NC(=O)OC(C)(C)C)C(=O)NC(C=O)Cc1ccccc1.CCCC(=O)CC.CNC
• InChI: InChI=1S/C20H30N2O4.C6H12O.C2H7N.C2H6/c1-14(2)11-17(22-19(25)26-20(3,4)5)18(24)21-16(13-23)12-15-9-7-6-8-10-15;1-3-5-6(7)4-2;1-3-2;1-2/h6-10,13-14,16-17H,11-12H2,1-5H3,(H,21,24)(H,22,25);3-5H2,1-2H3;3H,1-2H3;1-2H3
• InChIKey: FCXUAGBTHGHMOB-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 113.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.79
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]pentan-2-yl]carbamate;ethane;hexan-3-one;N-methylmethanamine?

The IUPAC name of tert-butyl N-[4-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]pentan-2-yl]carbamate;ethane;hexan-3-one;N-methylmethanamine (CID 144805784) is tert-butyl N-[4-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]pentan-2-yl]carbamate;ethane;hexan-3-one;N-methylmethanamine.

What is the SMILES notation for tert-butyl N-[4-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]pentan-2-yl]carbamate;ethane;hexan-3-one;N-methylmethanamine?

The canonical SMILES for tert-butyl N-[4-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]pentan-2-yl]carbamate;ethane;hexan-3-one;N-methylmethanamine is CC.CC(C)CC(NC(=O)OC(C)(C)C)C(=O)NC(C=O)Cc1ccccc1.CCCC(=O)CC.CNC.

What is the InChIKey of tert-butyl N-[4-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]pentan-2-yl]carbamate;ethane;hexan-3-one;N-methylmethanamine?

The InChIKey is FCXUAGBTHGHMOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O4.C6H12O.C2H7N.C2H6/c1-14(2)11-17(22-19(25)26-20(3,4)5)18(24)21-16(13-23)12-15-9-7-6-8-10-15;1-3-5-6(7)4-2;1-3-2;1-2/h6-10,13-14,16-17H,11-12H2,1-5H3,(H,21,24)(H,22,25);3-5H2,1-2H3;3H,1-2H3;1-2H3.

What are the key properties of tert-butyl N-[4-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]pentan-2-yl]carbamate;ethane;hexan-3-one;N-methylmethanamine?

tert-butyl N-[4-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]pentan-2-yl]carbamate;ethane;hexan-3-one;N-methylmethanamine has a molecular weight of 537.79 g/mol, XLogP of 5.48, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]pentan-2-yl]carbamate;ethane;hexan-3-one;N-methylmethanamine is sourced from PubChem (CID 144805784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).