18-[[1-hydroxy-1-methoxy-5-[[(2S)-1-oxo-1-sulfanylpropan-2-yl]amino]pentan-2-yl]amino]-18-oxooctadecanoic acid

C27H52N2O6S — CID 166668427

About 18-[[1-hydroxy-1-methoxy-5-[[(2S)-1-oxo-1-sulfanylpropan-2-yl]amino]pentan-2-yl]amino]-18-oxooctadecanoic acid

18-[[1-hydroxy-1-methoxy-5-[[(2S)-1-oxo-1-sulfanylpropan-2-yl]amino]pentan-2-yl]amino]-18-oxooctadecanoic acid (PubChem CID 166668427) has the molecular formula C27H52N2O6S and a molecular weight of 532.79 g/mol. Its IUPAC name is 18-[[1-hydroxy-1-methoxy-5-[[(2S)-1-oxo-1-sulfanylpropan-2-yl]amino]pentan-2-yl]amino]-18-oxooctadecanoic acid.

Molecular Properties

• Compound Name: 18-[[1-hydroxy-1-methoxy-5-[[(2S)-1-oxo-1-sulfanylpropan-2-yl]amino]pentan-2-yl]amino]-18-oxooctadecanoic acid
• PubChem CID: 166668427
• Molecular Formula: C27H52N2O6S
• Molecular Weight: 532.79 g/mol
• Exact Mass: 532.35
• IUPAC Name: 18-[[1-hydroxy-1-methoxy-5-[[(2S)-1-oxo-1-sulfanylpropan-2-yl]amino]pentan-2-yl]amino]-18-oxooctadecanoic acid
• SMILES: COC(O)C(CCCN[C@@H](C)C(=O)S)NC(=O)CCCCCCCCCCCCCCCCC(=O)O
• InChI: InChI=1S/C27H52N2O6S/c1-22(27(34)36)28-21-17-18-23(26(33)35-2)29-24(30)19-15-13-11-9-7-5-3-4-6-8-10-12-14-16-20-25(31)32/h22-23,26,28,33H,3-21H2,1-2H3,(H,29,30)(H,31,32)(H,34,36)/t22-,23?,26?/m0/s1
• InChIKey: DOIUILNELPHFPV-MFNHVEPQSA-N
• XLogP: 4.98
• TPSA: 124.96 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 26
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.79
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 18-[[1-hydroxy-1-methoxy-5-[[(2S)-1-oxo-1-sulfanylpropan-2-yl]amino]pentan-2-yl]amino]-18-oxooctadecanoic acid?

The IUPAC name of 18-[[1-hydroxy-1-methoxy-5-[[(2S)-1-oxo-1-sulfanylpropan-2-yl]amino]pentan-2-yl]amino]-18-oxooctadecanoic acid (CID 166668427) is 18-[[1-hydroxy-1-methoxy-5-[[(2S)-1-oxo-1-sulfanylpropan-2-yl]amino]pentan-2-yl]amino]-18-oxooctadecanoic acid.

What is the SMILES notation for 18-[[1-hydroxy-1-methoxy-5-[[(2S)-1-oxo-1-sulfanylpropan-2-yl]amino]pentan-2-yl]amino]-18-oxooctadecanoic acid?

The canonical SMILES for 18-[[1-hydroxy-1-methoxy-5-[[(2S)-1-oxo-1-sulfanylpropan-2-yl]amino]pentan-2-yl]amino]-18-oxooctadecanoic acid is COC(O)C(CCCN[C@@H](C)C(=O)S)NC(=O)CCCCCCCCCCCCCCCCC(=O)O.

What is the InChIKey of 18-[[1-hydroxy-1-methoxy-5-[[(2S)-1-oxo-1-sulfanylpropan-2-yl]amino]pentan-2-yl]amino]-18-oxooctadecanoic acid?

The InChIKey is DOIUILNELPHFPV-MFNHVEPQSA-N. The full InChI is InChI=1S/C27H52N2O6S/c1-22(27(34)36)28-21-17-18-23(26(33)35-2)29-24(30)19-15-13-11-9-7-5-3-4-6-8-10-12-14-16-20-25(31)32/h22-23,26,28,33H,3-21H2,1-2H3,(H,29,30)(H,31,32)(H,34,36)/t22-,23?,26?/m0/s1.

What are the key properties of 18-[[1-hydroxy-1-methoxy-5-[[(2S)-1-oxo-1-sulfanylpropan-2-yl]amino]pentan-2-yl]amino]-18-oxooctadecanoic acid?

18-[[1-hydroxy-1-methoxy-5-[[(2S)-1-oxo-1-sulfanylpropan-2-yl]amino]pentan-2-yl]amino]-18-oxooctadecanoic acid has a molecular weight of 532.79 g/mol, XLogP of 4.98, 26 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[[1-hydroxy-1-methoxy-5-[[(2S)-1-oxo-1-sulfanylpropan-2-yl]amino]pentan-2-yl]amino]-18-oxooctadecanoic acid is sourced from PubChem (CID 166668427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).