2-N-[(2S)-6-amino-1-(hexadecylamino)-1-oxohexan-2-yl]-1-N-propan-2-ylbenzene-1,2-dicarboxamide

C33H58N4O3 — CID 139804241

About 2-N-[(2S)-6-amino-1-(hexadecylamino)-1-oxohexan-2-yl]-1-N-propan-2-ylbenzene-1,2-dicarboxamide

2-N-[(2S)-6-amino-1-(hexadecylamino)-1-oxohexan-2-yl]-1-N-propan-2-ylbenzene-1,2-dicarboxamide (PubChem CID 139804241) has the molecular formula C33H58N4O3 and a molecular weight of 558.85 g/mol. Its IUPAC name is 2-N-[(2S)-6-amino-1-(hexadecylamino)-1-oxohexan-2-yl]-1-N-propan-2-ylbenzene-1,2-dicarboxamide.

Molecular Properties

• Compound Name: 2-N-[(2S)-6-amino-1-(hexadecylamino)-1-oxohexan-2-yl]-1-N-propan-2-ylbenzene-1,2-dicarboxamide
• PubChem CID: 139804241
• Molecular Formula: C33H58N4O3
• Molecular Weight: 558.85 g/mol
• Exact Mass: 558.45
• IUPAC Name: 2-N-[(2S)-6-amino-1-(hexadecylamino)-1-oxohexan-2-yl]-1-N-propan-2-ylbenzene-1,2-dicarboxamide
• SMILES: CCCCCCCCCCCCCCCCNC(=O)[C@H](CCCCN)NC(=O)c1ccccc1C(=O)NC(C)C
• InChI: InChI=1S/C33H58N4O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-21-26-35-33(40)30(24-19-20-25-34)37-32(39)29-23-18-17-22-28(29)31(38)36-27(2)3/h17-18,22-23,27,30H,4-16,19-21,24-26,34H2,1-3H3,(H,35,40)(H,36,38)(H,37,39)/t30-/m0/s1
• InChIKey: DGQCHAQCPYFGBC-PMERELPUSA-N
• XLogP: 6.65
• TPSA: 113.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 24
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.85
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	4
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 2-N-[(2S)-6-amino-1-(hexadecylamino)-1-oxohexan-2-yl]-1-N-propan-2-ylbenzene-1,2-dicarboxamide?

The IUPAC name of 2-N-[(2S)-6-amino-1-(hexadecylamino)-1-oxohexan-2-yl]-1-N-propan-2-ylbenzene-1,2-dicarboxamide (CID 139804241) is 2-N-[(2S)-6-amino-1-(hexadecylamino)-1-oxohexan-2-yl]-1-N-propan-2-ylbenzene-1,2-dicarboxamide.

What is the SMILES notation for 2-N-[(2S)-6-amino-1-(hexadecylamino)-1-oxohexan-2-yl]-1-N-propan-2-ylbenzene-1,2-dicarboxamide?

The canonical SMILES for 2-N-[(2S)-6-amino-1-(hexadecylamino)-1-oxohexan-2-yl]-1-N-propan-2-ylbenzene-1,2-dicarboxamide is CCCCCCCCCCCCCCCCNC(=O)[C@H](CCCCN)NC(=O)c1ccccc1C(=O)NC(C)C.

What is the InChIKey of 2-N-[(2S)-6-amino-1-(hexadecylamino)-1-oxohexan-2-yl]-1-N-propan-2-ylbenzene-1,2-dicarboxamide?

The InChIKey is DGQCHAQCPYFGBC-PMERELPUSA-N. The full InChI is InChI=1S/C33H58N4O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-21-26-35-33(40)30(24-19-20-25-34)37-32(39)29-23-18-17-22-28(29)31(38)36-27(2)3/h17-18,22-23,27,30H,4-16,19-21,24-26,34H2,1-3H3,(H,35,40)(H,36,38)(H,37,39)/t30-/m0/s1.

What are the key properties of 2-N-[(2S)-6-amino-1-(hexadecylamino)-1-oxohexan-2-yl]-1-N-propan-2-ylbenzene-1,2-dicarboxamide?

2-N-[(2S)-6-amino-1-(hexadecylamino)-1-oxohexan-2-yl]-1-N-propan-2-ylbenzene-1,2-dicarboxamide has a molecular weight of 558.85 g/mol, XLogP of 6.65, 24 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[(2S)-6-amino-1-(hexadecylamino)-1-oxohexan-2-yl]-1-N-propan-2-ylbenzene-1,2-dicarboxamide is sourced from PubChem (CID 139804241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).