sodium N-[2-[[3-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-3-oxopropyl]disulfanyl]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanimidate

C19H27N4NaO9S4 — CID 171363510

About sodium N-[2-[[3-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-3-oxopropyl]disulfanyl]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanimidate

sodium N-[2-[[3-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-3-oxopropyl]disulfanyl]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanimidate (PubChem CID 171363510) has the molecular formula C19H27N4NaO9S4 and a molecular weight of 606.70 g/mol. Its IUPAC name is sodium N-[2-[[3-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-3-oxopropyl]disulfanyl]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanimidate.

Molecular Properties

• Compound Name: sodium N-[2-[[3-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-3-oxopropyl]disulfanyl]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanimidate
• PubChem CID: 171363510
• Molecular Formula: C19H27N4NaO9S4
• Molecular Weight: 606.70 g/mol
• Exact Mass: 606.06
• IUPAC Name: sodium N-[2-[[3-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-3-oxopropyl]disulfanyl]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanimidate
• SMILES: O=C1NC2CSC(CCCC/C([O-])=N/CCSSCCC(=O)ON3C(=O)CC(S(=O)(=O)O)C3=O)C2N1.[Na+]
• InChI: InChI=1S/C19H28N4O9S4.Na/c24-14(4-2-1-3-12-17-11(10-33-12)21-19(28)22-17)20-6-8-35-34-7-5-16(26)32-23-15(25)9-13(18(23)27)36(29,30)31;/h11-13,17H,1-10H2,(H,20,24)(H2,21,22,28)(H,29,30,31);/q;+1/p-1
• InChIKey: IBKZNJXGCYVTBZ-UHFFFAOYSA-M
• XLogP: -3.28
• TPSA: 194.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.70
LogP ≤ 5	-3.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium N-[2-[[3-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-3-oxopropyl]disulfanyl]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanimidate?

The IUPAC name of sodium N-[2-[[3-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-3-oxopropyl]disulfanyl]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanimidate (CID 171363510) is sodium N-[2-[[3-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-3-oxopropyl]disulfanyl]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanimidate.

What is the SMILES notation for sodium N-[2-[[3-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-3-oxopropyl]disulfanyl]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanimidate?

The canonical SMILES for sodium N-[2-[[3-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-3-oxopropyl]disulfanyl]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanimidate is O=C1NC2CSC(CCCC/C([O-])=N/CCSSCCC(=O)ON3C(=O)CC(S(=O)(=O)O)C3=O)C2N1.[Na+].

What is the InChIKey of sodium N-[2-[[3-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-3-oxopropyl]disulfanyl]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanimidate?

The InChIKey is IBKZNJXGCYVTBZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H28N4O9S4.Na/c24-14(4-2-1-3-12-17-11(10-33-12)21-19(28)22-17)20-6-8-35-34-7-5-16(26)32-23-15(25)9-13(18(23)27)36(29,30)31;/h11-13,17H,1-10H2,(H,20,24)(H2,21,22,28)(H,29,30,31);/q;+1/p-1.

What are the key properties of sodium N-[2-[[3-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-3-oxopropyl]disulfanyl]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanimidate?

sodium N-[2-[[3-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-3-oxopropyl]disulfanyl]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanimidate has a molecular weight of 606.70 g/mol, XLogP of -3.28, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for sodium N-[2-[[3-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-3-oxopropyl]disulfanyl]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanimidate is sourced from PubChem (CID 171363510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).