20-[[5-[(5-amino-6-oxooctyl)amino]-1,1-dihydroxy-5-oxopentan-2-yl]amino]-20-oxoicosanoic acid;methanethiol

C34H67N3O7S — CID 145026874

About 20-[[5-[(5-amino-6-oxooctyl)amino]-1,1-dihydroxy-5-oxopentan-2-yl]amino]-20-oxoicosanoic acid;methanethiol

20-[[5-[(5-amino-6-oxooctyl)amino]-1,1-dihydroxy-5-oxopentan-2-yl]amino]-20-oxoicosanoic acid;methanethiol (PubChem CID 145026874) has the molecular formula C34H67N3O7S and a molecular weight of 661.99 g/mol. Its IUPAC name is 20-[[5-[(5-amino-6-oxooctyl)amino]-1,1-dihydroxy-5-oxopentan-2-yl]amino]-20-oxoicosanoic acid;methanethiol.

Molecular Properties

• Compound Name: 20-[[5-[(5-amino-6-oxooctyl)amino]-1,1-dihydroxy-5-oxopentan-2-yl]amino]-20-oxoicosanoic acid;methanethiol
• PubChem CID: 145026874
• Molecular Formula: C34H67N3O7S
• Molecular Weight: 661.99 g/mol
• Exact Mass: 661.47
• IUPAC Name: 20-[[5-[(5-amino-6-oxooctyl)amino]-1,1-dihydroxy-5-oxopentan-2-yl]amino]-20-oxoicosanoic acid;methanethiol
• SMILES: CCC(=O)C(N)CCCCNC(=O)CCC(NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(O)O.CS
• InChI: InChI=1S/C33H63N3O7.CH4S/c1-2-29(37)27(34)21-19-20-26-35-30(38)25-24-28(33(42)43)36-31(39)22-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-23-32(40)41;1-2/h27-28,33,42-43H,2-26,34H2,1H3,(H,35,38)(H,36,39)(H,40,41);2H,1H3
• InChIKey: UYFJTOVKUZUPDE-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 179.05 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 31
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	661.99
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

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': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 20-[[5-[(5-amino-6-oxooctyl)amino]-1,1-dihydroxy-5-oxopentan-2-yl]amino]-20-oxoicosanoic acid;methanethiol?

The IUPAC name of 20-[[5-[(5-amino-6-oxooctyl)amino]-1,1-dihydroxy-5-oxopentan-2-yl]amino]-20-oxoicosanoic acid;methanethiol (CID 145026874) is 20-[[5-[(5-amino-6-oxooctyl)amino]-1,1-dihydroxy-5-oxopentan-2-yl]amino]-20-oxoicosanoic acid;methanethiol.

What is the SMILES notation for 20-[[5-[(5-amino-6-oxooctyl)amino]-1,1-dihydroxy-5-oxopentan-2-yl]amino]-20-oxoicosanoic acid;methanethiol?

The canonical SMILES for 20-[[5-[(5-amino-6-oxooctyl)amino]-1,1-dihydroxy-5-oxopentan-2-yl]amino]-20-oxoicosanoic acid;methanethiol is CCC(=O)C(N)CCCCNC(=O)CCC(NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(O)O.CS.

What is the InChIKey of 20-[[5-[(5-amino-6-oxooctyl)amino]-1,1-dihydroxy-5-oxopentan-2-yl]amino]-20-oxoicosanoic acid;methanethiol?

The InChIKey is UYFJTOVKUZUPDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H63N3O7.CH4S/c1-2-29(37)27(34)21-19-20-26-35-30(38)25-24-28(33(42)43)36-31(39)22-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-23-32(40)41;1-2/h27-28,33,42-43H,2-26,34H2,1H3,(H,35,38)(H,36,39)(H,40,41);2H,1H3.

What are the key properties of 20-[[5-[(5-amino-6-oxooctyl)amino]-1,1-dihydroxy-5-oxopentan-2-yl]amino]-20-oxoicosanoic acid;methanethiol?

20-[[5-[(5-amino-6-oxooctyl)amino]-1,1-dihydroxy-5-oxopentan-2-yl]amino]-20-oxoicosanoic acid;methanethiol has a molecular weight of 661.99 g/mol, XLogP of 5.81, 31 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 20-[[5-[(5-amino-6-oxooctyl)amino]-1,1-dihydroxy-5-oxopentan-2-yl]amino]-20-oxoicosanoic acid;methanethiol is sourced from PubChem (CID 145026874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).