(2S)-2-acetamido-6-amino-N-[(2S)-6-amino-1-(4-aminobutylamino)-1-oxohexan-2-yl]hexanamide

C18H38N6O3 — CID 72708054

About (2S)-2-acetamido-6-amino-N-[(2S)-6-amino-1-(4-aminobutylamino)-1-oxohexan-2-yl]hexanamide

(2S)-2-acetamido-6-amino-N-[(2S)-6-amino-1-(4-aminobutylamino)-1-oxohexan-2-yl]hexanamide (PubChem CID 72708054) has the molecular formula C18H38N6O3 and a molecular weight of 386.54 g/mol. Its IUPAC name is (2S)-2-acetamido-6-amino-N-[(2S)-6-amino-1-(4-aminobutylamino)-1-oxohexan-2-yl]hexanamide.

Molecular Properties

• Compound Name: (2S)-2-acetamido-6-amino-N-[(2S)-6-amino-1-(4-aminobutylamino)-1-oxohexan-2-yl]hexanamide
• PubChem CID: 72708054
• Molecular Formula: C18H38N6O3
• Molecular Weight: 386.54 g/mol
• Exact Mass: 386.30
• IUPAC Name: (2S)-2-acetamido-6-amino-N-[(2S)-6-amino-1-(4-aminobutylamino)-1-oxohexan-2-yl]hexanamide
• SMILES: CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)NCCCCN
• InChI: InChI=1S/C18H38N6O3/c1-14(25)23-16(9-3-5-11-20)18(27)24-15(8-2-4-10-19)17(26)22-13-7-6-12-21/h15-16H,2-13,19-21H2,1H3,(H,22,26)(H,23,25)(H,24,27)/t15-,16-/m0/s1
• InChIKey: CJTZXFPJBOELIO-HOTGVXAUSA-N
• XLogP: -0.91
• TPSA: 165.36 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	386.54
LogP ≤ 5	-0.91
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-6-amino-N-[(2S)-6-amino-1-(4-aminobutylamino)-1-oxohexan-2-yl]hexanamide?

The IUPAC name of (2S)-2-acetamido-6-amino-N-[(2S)-6-amino-1-(4-aminobutylamino)-1-oxohexan-2-yl]hexanamide (CID 72708054) is (2S)-2-acetamido-6-amino-N-[(2S)-6-amino-1-(4-aminobutylamino)-1-oxohexan-2-yl]hexanamide.

What is the SMILES notation for (2S)-2-acetamido-6-amino-N-[(2S)-6-amino-1-(4-aminobutylamino)-1-oxohexan-2-yl]hexanamide?

The canonical SMILES for (2S)-2-acetamido-6-amino-N-[(2S)-6-amino-1-(4-aminobutylamino)-1-oxohexan-2-yl]hexanamide is CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)NCCCCN.

What is the InChIKey of (2S)-2-acetamido-6-amino-N-[(2S)-6-amino-1-(4-aminobutylamino)-1-oxohexan-2-yl]hexanamide?

The InChIKey is CJTZXFPJBOELIO-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H38N6O3/c1-14(25)23-16(9-3-5-11-20)18(27)24-15(8-2-4-10-19)17(26)22-13-7-6-12-21/h15-16H,2-13,19-21H2,1H3,(H,22,26)(H,23,25)(H,24,27)/t15-,16-/m0/s1.

What are the key properties of (2S)-2-acetamido-6-amino-N-[(2S)-6-amino-1-(4-aminobutylamino)-1-oxohexan-2-yl]hexanamide?

(2S)-2-acetamido-6-amino-N-[(2S)-6-amino-1-(4-aminobutylamino)-1-oxohexan-2-yl]hexanamide has a molecular weight of 386.54 g/mol, XLogP of -0.91, 16 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-acetamido-6-amino-N-[(2S)-6-amino-1-(4-aminobutylamino)-1-oxohexan-2-yl]hexanamide is sourced from PubChem (CID 72708054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).