(2R)-2-[[4-[[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]methyl]phenyl]carbamothioylamino]-N-[3-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]propyl]-3-methylbutanamide

C40H60N8O9S2 — CID 59987285

About (2R)-2-[[4-[[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]methyl]phenyl]carbamothioylamino]-N-[3-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]propyl]-3-methylbutanamide

(2R)-2-[[4-[[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]methyl]phenyl]carbamothioylamino]-N-[3-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]propyl]-3-methylbutanamide (PubChem CID 59987285) has the molecular formula C40H60N8O9S2 and a molecular weight of 861.10 g/mol. Its IUPAC name is (2R)-2-[[4-[[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]methyl]phenyl]carbamothioylamino]-N-[3-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]propyl]-3-methylbutanamide.

Molecular Properties

• Compound Name: (2R)-2-[[4-[[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]methyl]phenyl]carbamothioylamino]-N-[3-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]propyl]-3-methylbutanamide
• PubChem CID: 59987285
• Molecular Formula: C40H60N8O9S2
• Molecular Weight: 861.10 g/mol
• Exact Mass: 860.39
• IUPAC Name: (2R)-2-[[4-[[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]methyl]phenyl]carbamothioylamino]-N-[3-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]propyl]-3-methylbutanamide
• SMILES: CC(C)[C@@H](NC(=S)Nc1ccc(CNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)cc1)C(=O)NCCCOCCOCCOCCCNC(=O)CCN1C(=O)C=CC1=O
• InChI: InChI=1S/C40H60N8O9S2/c1-27(2)36(38(53)42-17-6-20-56-22-24-57-23-21-55-19-5-16-41-33(50)15-18-48-34(51)13-14-35(48)52)47-40(58)44-29-11-9-28(10-12-29)25-43-32(49)8-4-3-7-31-37-30(26-59-31)45-39(54)46-37/h9-14,27,30-31,36-37H,3-8,15-26H2,1-2H3,(H,41,50)(H,42,53)(H,43,49)(H2,44,47,58)(H2,45,46,54)/t30-,31-,36+,37-/m0/s1
• InChIKey: BEWHVENEGZEJOC-HRAMTXLTSA-N
• XLogP: 1.72
• TPSA: 217.56 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 28
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	861.10
LogP ≤ 5	1.72
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-[[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]methyl]phenyl]carbamothioylamino]-N-[3-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]propyl]-3-methylbutanamide?

The IUPAC name of (2R)-2-[[4-[[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]methyl]phenyl]carbamothioylamino]-N-[3-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]propyl]-3-methylbutanamide (CID 59987285) is (2R)-2-[[4-[[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]methyl]phenyl]carbamothioylamino]-N-[3-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]propyl]-3-methylbutanamide.

What is the SMILES notation for (2R)-2-[[4-[[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]methyl]phenyl]carbamothioylamino]-N-[3-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]propyl]-3-methylbutanamide?

The canonical SMILES for (2R)-2-[[4-[[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]methyl]phenyl]carbamothioylamino]-N-[3-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]propyl]-3-methylbutanamide is CC(C)[C@@H](NC(=S)Nc1ccc(CNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)cc1)C(=O)NCCCOCCOCCOCCCNC(=O)CCN1C(=O)C=CC1=O.

What is the InChIKey of (2R)-2-[[4-[[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]methyl]phenyl]carbamothioylamino]-N-[3-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]propyl]-3-methylbutanamide?

The InChIKey is BEWHVENEGZEJOC-HRAMTXLTSA-N. The full InChI is InChI=1S/C40H60N8O9S2/c1-27(2)36(38(53)42-17-6-20-56-22-24-57-23-21-55-19-5-16-41-33(50)15-18-48-34(51)13-14-35(48)52)47-40(58)44-29-11-9-28(10-12-29)25-43-32(49)8-4-3-7-31-37-30(26-59-31)45-39(54)46-37/h9-14,27,30-31,36-37H,3-8,15-26H2,1-2H3,(H,41,50)(H,42,53)(H,43,49)(H2,44,47,58)(H2,45,46,54)/t30-,31-,36+,37-/m0/s1.

What are the key properties of (2R)-2-[[4-[[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]methyl]phenyl]carbamothioylamino]-N-[3-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]propyl]-3-methylbutanamide?

(2R)-2-[[4-[[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]methyl]phenyl]carbamothioylamino]-N-[3-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]propyl]-3-methylbutanamide has a molecular weight of 861.10 g/mol, XLogP of 1.72, 28 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[4-[[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]methyl]phenyl]carbamothioylamino]-N-[3-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]propyl]-3-methylbutanamide is sourced from PubChem (CID 59987285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).