(4S)-4-[[4-[5-[(3aS,4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]phenyl]carbamothioylamino]-5-[3-[2-[2-[3-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid

C40H58N8O11S2 — CID 142240418

About (4S)-4-[[4-[5-[(3aS,4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]phenyl]carbamothioylamino]-5-[3-[2-[2-[3-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid

(4S)-4-[[4-[5-[(3aS,4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]phenyl]carbamothioylamino]-5-[3-[2-[2-[3-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid (PubChem CID 142240418) has the molecular formula C40H58N8O11S2 and a molecular weight of 891.08 g/mol. Its IUPAC name is (4S)-4-[[4-[5-[(3aS,4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]phenyl]carbamothioylamino]-5-[3-[2-[2-[3-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[4-[5-[(3aS,4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]phenyl]carbamothioylamino]-5-[3-[2-[2-[3-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid
• PubChem CID: 142240418
• Molecular Formula: C40H58N8O11S2
• Molecular Weight: 891.08 g/mol
• Exact Mass: 890.37
• IUPAC Name: (4S)-4-[[4-[5-[(3aS,4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]phenyl]carbamothioylamino]-5-[3-[2-[2-[3-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid
• SMILES: O=C(O)CC[C@H](NC(=S)Nc1ccc(NC(=O)CCCC[C@@H]2SCC3NC(=O)N[C@@H]32)cc1)C(=O)NCCCOCCOCCOCCCNC(=O)CCCN1C(=O)C=CC1=O
• InChI: InChI=1S/C40H58N8O11S2/c49-32(8-3-19-48-34(51)14-15-35(48)52)41-17-4-20-57-22-24-59-25-23-58-21-5-18-42-38(55)29(13-16-36(53)54)46-40(60)44-28-11-9-27(10-12-28)43-33(50)7-2-1-6-31-37-30(26-61-31)45-39(56)47-37/h9-12,14-15,29-31,37H,1-8,13,16-26H2,(H,41,49)(H,42,55)(H,43,50)(H,53,54)(H2,44,46,60)(H2,45,47,56)/t29-,30?,31-,37-/m0/s1
• InChIKey: ZZOLYPNXSDGBGF-HDUKLOMBSA-N
• XLogP: 1.64
• TPSA: 254.86 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 30
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	891.08
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	8
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': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[4-[5-[(3aS,4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]phenyl]carbamothioylamino]-5-[3-[2-[2-[3-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[4-[5-[(3aS,4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]phenyl]carbamothioylamino]-5-[3-[2-[2-[3-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid (CID 142240418) is (4S)-4-[[4-[5-[(3aS,4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]phenyl]carbamothioylamino]-5-[3-[2-[2-[3-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[4-[5-[(3aS,4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]phenyl]carbamothioylamino]-5-[3-[2-[2-[3-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[4-[5-[(3aS,4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]phenyl]carbamothioylamino]-5-[3-[2-[2-[3-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid is O=C(O)CC[C@H](NC(=S)Nc1ccc(NC(=O)CCCC[C@@H]2SCC3NC(=O)N[C@@H]32)cc1)C(=O)NCCCOCCOCCOCCCNC(=O)CCCN1C(=O)C=CC1=O.

What is the InChIKey of (4S)-4-[[4-[5-[(3aS,4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]phenyl]carbamothioylamino]-5-[3-[2-[2-[3-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid?

The InChIKey is ZZOLYPNXSDGBGF-HDUKLOMBSA-N. The full InChI is InChI=1S/C40H58N8O11S2/c49-32(8-3-19-48-34(51)14-15-35(48)52)41-17-4-20-57-22-24-59-25-23-58-21-5-18-42-38(55)29(13-16-36(53)54)46-40(60)44-28-11-9-27(10-12-28)43-33(50)7-2-1-6-31-37-30(26-61-31)45-39(56)47-37/h9-12,14-15,29-31,37H,1-8,13,16-26H2,(H,41,49)(H,42,55)(H,43,50)(H,53,54)(H2,44,46,60)(H2,45,47,56)/t29-,30?,31-,37-/m0/s1.

What are the key properties of (4S)-4-[[4-[5-[(3aS,4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]phenyl]carbamothioylamino]-5-[3-[2-[2-[3-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid?

(4S)-4-[[4-[5-[(3aS,4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]phenyl]carbamothioylamino]-5-[3-[2-[2-[3-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid has a molecular weight of 891.08 g/mol, XLogP of 1.64, 30 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[4-[5-[(3aS,4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]phenyl]carbamothioylamino]-5-[3-[2-[2-[3-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid is sourced from PubChem (CID 142240418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).