bis((2S)-12-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2,6-diamino-7-oxododecanoate);ethane-1,2-diamine;platinum(4+);dinitrate

C46H84N14O16PtS2 — CID 173241261

About bis((2S)-12-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2,6-diamino-7-oxododecanoate);ethane-1,2-diamine;platinum(4+);dinitrate

bis((2S)-12-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2,6-diamino-7-oxododecanoate);ethane-1,2-diamine;platinum(4+);dinitrate (PubChem CID 173241261) has the molecular formula C46H84N14O16PtS2 and a molecular weight of 1348.47 g/mol. Its IUPAC name is bis((2S)-12-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2,6-diamino-7-oxododecanoate);ethane-1,2-diamine;platinum(4+);dinitrate.

Molecular Properties

• Compound Name: bis((2S)-12-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2,6-diamino-7-oxododecanoate);ethane-1,2-diamine;platinum(4+);dinitrate
• PubChem CID: 173241261
• Molecular Formula: C46H84N14O16PtS2
• Molecular Weight: 1348.47 g/mol
• Exact Mass: 1347.53
• IUPAC Name: bis((2S)-12-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2,6-diamino-7-oxododecanoate);ethane-1,2-diamine;platinum(4+);dinitrate
• SMILES: NC(CCC[C@H](N)C(=O)[O-])C(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.NC(CCC[C@H](N)C(=O)[O-])C(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.NCCN.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Pt+4]
• InChI: InChI=1S/2C22H39N5O5S.C2H8N2.2NO3.Pt/c2*23-14(7-6-8-15(24)21(30)31)17(28)9-2-1-5-12-25-19(29)11-4-3-10-18-20-16(13-33-18)26-22(32)27-20;3-1-2-4;2*2-1(3)4;/h2*14-16,18,20H,1-13,23-24H2,(H,25,29)(H,30,31)(H2,26,27,32);1-4H2;;;/q;;;2*-1;+4/p-2/t2*14?,15-,16-,18-,20-;;;;/m00..../s1
• InChIKey: PBCHWBJFGFVSOY-BLEPDPPZSA-L
• XLogP: -2.51
• TPSA: 543.38 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 24
• Rotatable Bonds: 35
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1348.47
LogP ≤ 5	-2.51
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis((2S)-12-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2,6-diamino-7-oxododecanoate);ethane-1,2-diamine;platinum(4+);dinitrate?

The IUPAC name of bis((2S)-12-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2,6-diamino-7-oxododecanoate);ethane-1,2-diamine;platinum(4+);dinitrate (CID 173241261) is bis((2S)-12-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2,6-diamino-7-oxododecanoate);ethane-1,2-diamine;platinum(4+);dinitrate.

What is the SMILES notation for bis((2S)-12-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2,6-diamino-7-oxododecanoate);ethane-1,2-diamine;platinum(4+);dinitrate?

The canonical SMILES for bis((2S)-12-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2,6-diamino-7-oxododecanoate);ethane-1,2-diamine;platinum(4+);dinitrate is NC(CCC[C@H](N)C(=O)[O-])C(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.NC(CCC[C@H](N)C(=O)[O-])C(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.NCCN.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Pt+4].

What is the InChIKey of bis((2S)-12-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2,6-diamino-7-oxododecanoate);ethane-1,2-diamine;platinum(4+);dinitrate?

The InChIKey is PBCHWBJFGFVSOY-BLEPDPPZSA-L. The full InChI is InChI=1S/2C22H39N5O5S.C2H8N2.2NO3.Pt/c2*23-14(7-6-8-15(24)21(30)31)17(28)9-2-1-5-12-25-19(29)11-4-3-10-18-20-16(13-33-18)26-22(32)27-20;3-1-2-4;2*2-1(3)4;/h2*14-16,18,20H,1-13,23-24H2,(H,25,29)(H,30,31)(H2,26,27,32);1-4H2;;;/q;;;2*-1;+4/p-2/t2*14?,15-,16-,18-,20-;;;;/m00..../s1.

What are the key properties of bis((2S)-12-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2,6-diamino-7-oxododecanoate);ethane-1,2-diamine;platinum(4+);dinitrate?

bis((2S)-12-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2,6-diamino-7-oxododecanoate);ethane-1,2-diamine;platinum(4+);dinitrate has a molecular weight of 1348.47 g/mol, XLogP of -2.51, 35 rotatable bonds, 12 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for bis((2S)-12-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2,6-diamino-7-oxododecanoate);ethane-1,2-diamine;platinum(4+);dinitrate is sourced from PubChem (CID 173241261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).