sodium 1-[3-[[3-[2-[2-[2-[2-[3-[1,3-bis[[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy]propan-2-ylcarbamoyl]phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxo-2-[3-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethyldisulfanyl]propanoylamino]propanoyl]amino]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate

C55H83N8NaO29S4 — CID 45040444

About sodium 1-[3-[[3-[2-[2-[2-[2-[3-[1,3-bis[[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy]propan-2-ylcarbamoyl]phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxo-2-[3-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethyldisulfanyl]propanoylamino]propanoyl]amino]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate

sodium 1-[3-[[3-[2-[2-[2-[2-[3-[1,3-bis[[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy]propan-2-ylcarbamoyl]phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxo-2-[3-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethyldisulfanyl]propanoylamino]propanoyl]amino]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate (PubChem CID 45040444) has the molecular formula C55H83N8NaO29S4 and a molecular weight of 1471.55 g/mol. Its IUPAC name is sodium 1-[3-[[3-[2-[2-[2-[2-[3-[1,3-bis[[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy]propan-2-ylcarbamoyl]phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxo-2-[3-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethyldisulfanyl]propanoylamino]propanoyl]amino]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate.

Molecular Properties

• Compound Name: sodium 1-[3-[[3-[2-[2-[2-[2-[3-[1,3-bis[[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy]propan-2-ylcarbamoyl]phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxo-2-[3-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethyldisulfanyl]propanoylamino]propanoyl]amino]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate
• PubChem CID: 45040444
• Molecular Formula: C55H83N8NaO29S4
• Molecular Weight: 1471.55 g/mol
• Exact Mass: 1470.40
• IUPAC Name: sodium 1-[3-[[3-[2-[2-[2-[2-[3-[1,3-bis[[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy]propan-2-ylcarbamoyl]phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxo-2-[3-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethyldisulfanyl]propanoylamino]propanoyl]amino]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate
• SMILES: O=C(CCCCC1SCC2NC(=O)NC21)NCCSSCCC(=O)NC(C(=O)NCCOCCOCCOCCOc1cccc(C(=O)NC(COC2C(CO)OC(O)C(O)C2O)COC2C(CO)OC(O)C(O)C2O)c1)C(=O)NCCC(=O)ON1C(=O)CC(S(=O)(=O)[O-])C1=O.[Na+]
• InChI: InChI=1S/C55H84N8O29S4.Na/c64-24-33-47(43(70)45(72)53(78)90-33)88-26-30(27-89-48-34(25-65)91-54(79)46(73)44(48)71)59-49(74)29-4-3-5-31(22-29)87-19-18-86-17-16-85-15-14-84-13-11-58-51(76)42(50(75)57-10-8-40(69)92-63-39(68)23-36(52(63)77)96(81,82)83)61-38(67)9-20-94-95-21-12-56-37(66)7-2-1-6-35-41-32(28-93-35)60-55(80)62-41;/h3-5,22,30,32-36,41-48,53-54,64-65,70-73,78-79H,1-2,6-21,23-28H2,(H,56,66)(H,57,75)(H,58,76)(H,59,74)(H,61,67)(H2,60,62,80)(H,81,82,83);/q;+1/p-1
• InChIKey: BMGRXLLCTZQTBB-UHFFFAOYSA-M
• XLogP: -10.30
• TPSA: 543.19 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 32
• Rotatable Bonds: 43
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1471.55
LogP ≤ 5	-10.30
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium 1-[3-[[3-[2-[2-[2-[2-[3-[1,3-bis[[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy]propan-2-ylcarbamoyl]phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxo-2-[3-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethyldisulfanyl]propanoylamino]propanoyl]amino]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate?

The IUPAC name of sodium 1-[3-[[3-[2-[2-[2-[2-[3-[1,3-bis[[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy]propan-2-ylcarbamoyl]phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxo-2-[3-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethyldisulfanyl]propanoylamino]propanoyl]amino]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate (CID 45040444) is sodium 1-[3-[[3-[2-[2-[2-[2-[3-[1,3-bis[[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy]propan-2-ylcarbamoyl]phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxo-2-[3-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethyldisulfanyl]propanoylamino]propanoyl]amino]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate.

What is the SMILES notation for sodium 1-[3-[[3-[2-[2-[2-[2-[3-[1,3-bis[[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy]propan-2-ylcarbamoyl]phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxo-2-[3-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethyldisulfanyl]propanoylamino]propanoyl]amino]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate?

The canonical SMILES for sodium 1-[3-[[3-[2-[2-[2-[2-[3-[1,3-bis[[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy]propan-2-ylcarbamoyl]phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxo-2-[3-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethyldisulfanyl]propanoylamino]propanoyl]amino]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate is O=C(CCCCC1SCC2NC(=O)NC21)NCCSSCCC(=O)NC(C(=O)NCCOCCOCCOCCOc1cccc(C(=O)NC(COC2C(CO)OC(O)C(O)C2O)COC2C(CO)OC(O)C(O)C2O)c1)C(=O)NCCC(=O)ON1C(=O)CC(S(=O)(=O)[O-])C1=O.[Na+].

What is the InChIKey of sodium 1-[3-[[3-[2-[2-[2-[2-[3-[1,3-bis[[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy]propan-2-ylcarbamoyl]phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxo-2-[3-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethyldisulfanyl]propanoylamino]propanoyl]amino]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate?

The InChIKey is BMGRXLLCTZQTBB-UHFFFAOYSA-M. The full InChI is InChI=1S/C55H84N8O29S4.Na/c64-24-33-47(43(70)45(72)53(78)90-33)88-26-30(27-89-48-34(25-65)91-54(79)46(73)44(48)71)59-49(74)29-4-3-5-31(22-29)87-19-18-86-17-16-85-15-14-84-13-11-58-51(76)42(50(75)57-10-8-40(69)92-63-39(68)23-36(52(63)77)96(81,82)83)61-38(67)9-20-94-95-21-12-56-37(66)7-2-1-6-35-41-32(28-93-35)60-55(80)62-41;/h3-5,22,30,32-36,41-48,53-54,64-65,70-73,78-79H,1-2,6-21,23-28H2,(H,56,66)(H,57,75)(H,58,76)(H,59,74)(H,61,67)(H2,60,62,80)(H,81,82,83);/q;+1/p-1.

What are the key properties of sodium 1-[3-[[3-[2-[2-[2-[2-[3-[1,3-bis[[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy]propan-2-ylcarbamoyl]phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxo-2-[3-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethyldisulfanyl]propanoylamino]propanoyl]amino]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate?

sodium 1-[3-[[3-[2-[2-[2-[2-[3-[1,3-bis[[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy]propan-2-ylcarbamoyl]phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxo-2-[3-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethyldisulfanyl]propanoylamino]propanoyl]amino]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate has a molecular weight of 1471.55 g/mol, XLogP of -10.30, 43 rotatable bonds, 15 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 1-[3-[[3-[2-[2-[2-[2-[3-[1,3-bis[[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy]propan-2-ylcarbamoyl]phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxo-2-[3-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethyldisulfanyl]propanoylamino]propanoyl]amino]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate is sourced from PubChem (CID 45040444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).