6-[5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-aminohexanoic acid;carbanylium;ethane-1,2-diamine;platinum

C19H39N6O4PtS+ — CID 58992293

About 6-[5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-aminohexanoic acid;carbanylium;ethane-1,2-diamine;platinum

6-[5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-aminohexanoic acid;carbanylium;ethane-1,2-diamine;platinum (PubChem CID 58992293) has the molecular formula C19H39N6O4PtS+ and a molecular weight of 642.70 g/mol. Its IUPAC name is 6-[5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-aminohexanoic acid;carbanylium;ethane-1,2-diamine;platinum.

Molecular Properties

• Compound Name: 6-[5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-aminohexanoic acid;carbanylium;ethane-1,2-diamine;platinum
• PubChem CID: 58992293
• Molecular Formula: C19H39N6O4PtS+
• Molecular Weight: 642.70 g/mol
• Exact Mass: 642.24
• IUPAC Name: 6-[5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-aminohexanoic acid;carbanylium;ethane-1,2-diamine;platinum
• SMILES: NC(CCCCNC(=O)CCCCC1SC[C@H]2NC(=O)N[C@@H]12)C(=O)O.NCCN.[CH3+].[Pt]
• InChI: InChI=1S/C16H28N4O4S.C2H8N2.CH3.Pt/c17-10(15(22)23)5-3-4-8-18-13(21)7-2-1-6-12-14-11(9-25-12)19-16(24)20-14;3-1-2-4;;/h10-12,14H,1-9,17H2,(H,18,21)(H,22,23)(H2,19,20,24);1-4H2;1H3;/q;;+1;/t10?,11-,12?,14-;;;/m1.../s1
• InChIKey: XTZYVSBUWJPUEE-QEXKGZCJSA-N
• XLogP: -0.24
• TPSA: 185.59 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.70
LogP ≤ 5	-0.24
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-aminohexanoic acid;carbanylium;ethane-1,2-diamine;platinum?

The IUPAC name of 6-[5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-aminohexanoic acid;carbanylium;ethane-1,2-diamine;platinum (CID 58992293) is 6-[5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-aminohexanoic acid;carbanylium;ethane-1,2-diamine;platinum.

What is the SMILES notation for 6-[5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-aminohexanoic acid;carbanylium;ethane-1,2-diamine;platinum?

The canonical SMILES for 6-[5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-aminohexanoic acid;carbanylium;ethane-1,2-diamine;platinum is NC(CCCCNC(=O)CCCCC1SC[C@H]2NC(=O)N[C@@H]12)C(=O)O.NCCN.[CH3+].[Pt].

What is the InChIKey of 6-[5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-aminohexanoic acid;carbanylium;ethane-1,2-diamine;platinum?

The InChIKey is XTZYVSBUWJPUEE-QEXKGZCJSA-N. The full InChI is InChI=1S/C16H28N4O4S.C2H8N2.CH3.Pt/c17-10(15(22)23)5-3-4-8-18-13(21)7-2-1-6-12-14-11(9-25-12)19-16(24)20-14;3-1-2-4;;/h10-12,14H,1-9,17H2,(H,18,21)(H,22,23)(H2,19,20,24);1-4H2;1H3;/q;;+1;/t10?,11-,12?,14-;;;/m1.../s1.

What are the key properties of 6-[5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-aminohexanoic acid;carbanylium;ethane-1,2-diamine;platinum?

6-[5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-aminohexanoic acid;carbanylium;ethane-1,2-diamine;platinum has a molecular weight of 642.70 g/mol, XLogP of -0.24, 12 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-aminohexanoic acid;carbanylium;ethane-1,2-diamine;platinum is sourced from PubChem (CID 58992293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).