(2S)-5-(2-aminoethylamino)-2-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5-oxopentanoic acid

C29H55N3O6 — CID 121333040

About (2S)-5-(2-aminoethylamino)-2-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5-oxopentanoic acid

(2S)-5-(2-aminoethylamino)-2-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5-oxopentanoic acid (PubChem CID 121333040) has the molecular formula C29H55N3O6 and a molecular weight of 541.77 g/mol. Its IUPAC name is (2S)-5-(2-aminoethylamino)-2-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-(2-aminoethylamino)-2-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 121333040
• Molecular Formula: C29H55N3O6
• Molecular Weight: 541.77 g/mol
• Exact Mass: 541.41
• IUPAC Name: (2S)-5-(2-aminoethylamino)-2-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5-oxopentanoic acid
• SMILES: CC(C)(C)OC(=O)CCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCN)C(=O)O
• InChI: InChI=1S/C29H55N3O6/c1-29(2,3)38-27(35)19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-26(34)32-24(28(36)37)20-21-25(33)31-23-22-30/h24H,4-23,30H2,1-3H3,(H,31,33)(H,32,34)(H,36,37)/t24-/m0/s1
• InChIKey: GIFJQHZCTXUCLA-DEOSSOPVSA-N
• XLogP: 4.99
• TPSA: 147.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 24
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.77
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	4
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)-5-(2-aminoethylamino)-2-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (2S)-5-(2-aminoethylamino)-2-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5-oxopentanoic acid (CID 121333040) is (2S)-5-(2-aminoethylamino)-2-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (2S)-5-(2-aminoethylamino)-2-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (2S)-5-(2-aminoethylamino)-2-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5-oxopentanoic acid is CC(C)(C)OC(=O)CCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCN)C(=O)O.

What is the InChIKey of (2S)-5-(2-aminoethylamino)-2-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5-oxopentanoic acid?

The InChIKey is GIFJQHZCTXUCLA-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H55N3O6/c1-29(2,3)38-27(35)19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-26(34)32-24(28(36)37)20-21-25(33)31-23-22-30/h24H,4-23,30H2,1-3H3,(H,31,33)(H,32,34)(H,36,37)/t24-/m0/s1.

What are the key properties of (2S)-5-(2-aminoethylamino)-2-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5-oxopentanoic acid?

(2S)-5-(2-aminoethylamino)-2-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5-oxopentanoic acid has a molecular weight of 541.77 g/mol, XLogP of 4.99, 24 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-(2-aminoethylamino)-2-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 121333040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).