6-[6-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-2-[6-[6-(2,4-dinitroanilino)hexanoylamino]hexanoylamino]-2-(2,5-dioxopyrrolidin-1-yl)hexanoic acid

C44H66N10O13S — CID 87563510

About 6-[6-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-2-[6-[6-(2,4-dinitroanilino)hexanoylamino]hexanoylamino]-2-(2,5-dioxopyrrolidin-1-yl)hexanoic acid

6-[6-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-2-[6-[6-(2,4-dinitroanilino)hexanoylamino]hexanoylamino]-2-(2,5-dioxopyrrolidin-1-yl)hexanoic acid (PubChem CID 87563510) has the molecular formula C44H66N10O13S and a molecular weight of 975.14 g/mol. Its IUPAC name is 6-[6-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-2-[6-[6-(2,4-dinitroanilino)hexanoylamino]hexanoylamino]-2-(2,5-dioxopyrrolidin-1-yl)hexanoic acid.

Molecular Properties

• Compound Name: 6-[6-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-2-[6-[6-(2,4-dinitroanilino)hexanoylamino]hexanoylamino]-2-(2,5-dioxopyrrolidin-1-yl)hexanoic acid
• PubChem CID: 87563510
• Molecular Formula: C44H66N10O13S
• Molecular Weight: 975.14 g/mol
• Exact Mass: 974.45
• IUPAC Name: 6-[6-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-2-[6-[6-(2,4-dinitroanilino)hexanoylamino]hexanoylamino]-2-(2,5-dioxopyrrolidin-1-yl)hexanoic acid
• SMILES: O=C(CCCCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NCCCCCC(=O)NC(CCCCNC(=O)CCCCCNC(=O)CCCCC1SC[C@@H]2NC(=O)N[C@H]12)(C(=O)O)N1C(=O)CCC1=O
• InChI: InChI=1S/C44H66N10O13S/c55-35(15-4-1-10-24-45-31-20-19-30(53(64)65)28-33(31)54(66)67)46-26-12-3-6-18-38(58)51-44(42(61)62,52-39(59)21-22-40(52)60)23-9-13-27-48-36(56)16-5-2-11-25-47-37(57)17-8-7-14-34-41-32(29-68-34)49-43(63)50-41/h19-20,28,32,34,41,45H,1-18,21-27,29H2,(H,46,55)(H,47,57)(H,48,56)(H,51,58)(H,61,62)(H2,49,50,63)/t32-,34?,41-,44?/m0/s1
• InChIKey: LFFZHOKWOAPTIG-CJOHJHQRSA-N
• XLogP: 3.89
• TPSA: 330.52 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 34
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	975.14
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

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

Frequently Asked Questions

What is the IUPAC name of 6-[6-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-2-[6-[6-(2,4-dinitroanilino)hexanoylamino]hexanoylamino]-2-(2,5-dioxopyrrolidin-1-yl)hexanoic acid?

The IUPAC name of 6-[6-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-2-[6-[6-(2,4-dinitroanilino)hexanoylamino]hexanoylamino]-2-(2,5-dioxopyrrolidin-1-yl)hexanoic acid (CID 87563510) is 6-[6-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-2-[6-[6-(2,4-dinitroanilino)hexanoylamino]hexanoylamino]-2-(2,5-dioxopyrrolidin-1-yl)hexanoic acid.

What is the SMILES notation for 6-[6-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-2-[6-[6-(2,4-dinitroanilino)hexanoylamino]hexanoylamino]-2-(2,5-dioxopyrrolidin-1-yl)hexanoic acid?

The canonical SMILES for 6-[6-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-2-[6-[6-(2,4-dinitroanilino)hexanoylamino]hexanoylamino]-2-(2,5-dioxopyrrolidin-1-yl)hexanoic acid is O=C(CCCCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NCCCCCC(=O)NC(CCCCNC(=O)CCCCCNC(=O)CCCCC1SC[C@@H]2NC(=O)N[C@H]12)(C(=O)O)N1C(=O)CCC1=O.

What is the InChIKey of 6-[6-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-2-[6-[6-(2,4-dinitroanilino)hexanoylamino]hexanoylamino]-2-(2,5-dioxopyrrolidin-1-yl)hexanoic acid?

The InChIKey is LFFZHOKWOAPTIG-CJOHJHQRSA-N. The full InChI is InChI=1S/C44H66N10O13S/c55-35(15-4-1-10-24-45-31-20-19-30(53(64)65)28-33(31)54(66)67)46-26-12-3-6-18-38(58)51-44(42(61)62,52-39(59)21-22-40(52)60)23-9-13-27-48-36(56)16-5-2-11-25-47-37(57)17-8-7-14-34-41-32(29-68-34)49-43(63)50-41/h19-20,28,32,34,41,45H,1-18,21-27,29H2,(H,46,55)(H,47,57)(H,48,56)(H,51,58)(H,61,62)(H2,49,50,63)/t32-,34?,41-,44?/m0/s1.

What are the key properties of 6-[6-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-2-[6-[6-(2,4-dinitroanilino)hexanoylamino]hexanoylamino]-2-(2,5-dioxopyrrolidin-1-yl)hexanoic acid?

6-[6-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-2-[6-[6-(2,4-dinitroanilino)hexanoylamino]hexanoylamino]-2-(2,5-dioxopyrrolidin-1-yl)hexanoic acid has a molecular weight of 975.14 g/mol, XLogP of 3.89, 34 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-2-[6-[6-(2,4-dinitroanilino)hexanoylamino]hexanoylamino]-2-(2,5-dioxopyrrolidin-1-yl)hexanoic acid is sourced from PubChem (CID 87563510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).