sodium 1-[3-[2-[[2-[(4-benzoylbenzoyl)amino]-6-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]hexanoyl]amino]ethyldisulfanyl]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate

C45H58N7NaO13S4 — CID 4620595

About sodium 1-[3-[2-[[2-[(4-benzoylbenzoyl)amino]-6-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]hexanoyl]amino]ethyldisulfanyl]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate

sodium 1-[3-[2-[[2-[(4-benzoylbenzoyl)amino]-6-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]hexanoyl]amino]ethyldisulfanyl]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate (PubChem CID 4620595) has the molecular formula C45H58N7NaO13S4 and a molecular weight of 1056.25 g/mol. Its IUPAC name is sodium 1-[3-[2-[[2-[(4-benzoylbenzoyl)amino]-6-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]hexanoyl]amino]ethyldisulfanyl]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate.

Molecular Properties

• Compound Name: sodium 1-[3-[2-[[2-[(4-benzoylbenzoyl)amino]-6-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]hexanoyl]amino]ethyldisulfanyl]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate
• PubChem CID: 4620595
• Molecular Formula: C45H58N7NaO13S4
• Molecular Weight: 1056.25 g/mol
• Exact Mass: 1055.29
• IUPAC Name: sodium 1-[3-[2-[[2-[(4-benzoylbenzoyl)amino]-6-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]hexanoyl]amino]ethyldisulfanyl]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate
• SMILES: O=C(CCCCCNC(=O)CCCCC1SCC2NC(=O)NC21)NCCCCC(NC(=O)c1ccc(C(=O)c2ccccc2)cc1)C(=O)NCCSSCCC(=O)ON1C(=O)CC(S(=O)(=O)[O-])C1=O.[Na+]
• InChI: InChI=1S/C45H59N7O13S4.Na/c53-36(15-5-2-9-22-46-37(54)16-7-6-14-34-40-33(28-66-34)50-45(61)51-40)47-23-10-8-13-32(49-42(58)31-19-17-30(18-20-31)41(57)29-11-3-1-4-12-29)43(59)48-24-26-68-67-25-21-39(56)65-52-38(55)27-35(44(52)60)69(62,63)64;/h1,3-4,11-12,17-20,32-35,40H,2,5-10,13-16,21-28H2,(H,46,54)(H,47,53)(H,48,59)(H,49,58)(H2,50,51,61)(H,62,63,64);/q;+1/p-1
• InChIKey: WBYSPXNIORHJDG-UHFFFAOYSA-M
• XLogP: -0.27
• TPSA: 295.48 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 30
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1056.25
LogP ≤ 5	-0.27
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

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': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium 1-[3-[2-[[2-[(4-benzoylbenzoyl)amino]-6-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]hexanoyl]amino]ethyldisulfanyl]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate?

The IUPAC name of sodium 1-[3-[2-[[2-[(4-benzoylbenzoyl)amino]-6-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]hexanoyl]amino]ethyldisulfanyl]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate (CID 4620595) is sodium 1-[3-[2-[[2-[(4-benzoylbenzoyl)amino]-6-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]hexanoyl]amino]ethyldisulfanyl]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate.

What is the SMILES notation for sodium 1-[3-[2-[[2-[(4-benzoylbenzoyl)amino]-6-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]hexanoyl]amino]ethyldisulfanyl]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate?

The canonical SMILES for sodium 1-[3-[2-[[2-[(4-benzoylbenzoyl)amino]-6-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]hexanoyl]amino]ethyldisulfanyl]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate is O=C(CCCCCNC(=O)CCCCC1SCC2NC(=O)NC21)NCCCCC(NC(=O)c1ccc(C(=O)c2ccccc2)cc1)C(=O)NCCSSCCC(=O)ON1C(=O)CC(S(=O)(=O)[O-])C1=O.[Na+].

What is the InChIKey of sodium 1-[3-[2-[[2-[(4-benzoylbenzoyl)amino]-6-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]hexanoyl]amino]ethyldisulfanyl]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate?

The InChIKey is WBYSPXNIORHJDG-UHFFFAOYSA-M. The full InChI is InChI=1S/C45H59N7O13S4.Na/c53-36(15-5-2-9-22-46-37(54)16-7-6-14-34-40-33(28-66-34)50-45(61)51-40)47-23-10-8-13-32(49-42(58)31-19-17-30(18-20-31)41(57)29-11-3-1-4-12-29)43(59)48-24-26-68-67-25-21-39(56)65-52-38(55)27-35(44(52)60)69(62,63)64;/h1,3-4,11-12,17-20,32-35,40H,2,5-10,13-16,21-28H2,(H,46,54)(H,47,53)(H,48,59)(H,49,58)(H2,50,51,61)(H,62,63,64);/q;+1/p-1.

What are the key properties of sodium 1-[3-[2-[[2-[(4-benzoylbenzoyl)amino]-6-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]hexanoyl]amino]ethyldisulfanyl]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate?

sodium 1-[3-[2-[[2-[(4-benzoylbenzoyl)amino]-6-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]hexanoyl]amino]ethyldisulfanyl]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate has a molecular weight of 1056.25 g/mol, XLogP of -0.27, 30 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 1-[3-[2-[[2-[(4-benzoylbenzoyl)amino]-6-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]hexanoyl]amino]ethyldisulfanyl]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate is sourced from PubChem (CID 4620595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).