2-[[4-[5-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentylamino]-2-acetamido-4-oxobutanoyl]amino]pentanedioic acid

C26H42N6O9S — CID 10145656

About 2-[[4-[5-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentylamino]-2-acetamido-4-oxobutanoyl]amino]pentanedioic acid

2-[[4-[5-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentylamino]-2-acetamido-4-oxobutanoyl]amino]pentanedioic acid (PubChem CID 10145656) has the molecular formula C26H42N6O9S and a molecular weight of 614.72 g/mol. Its IUPAC name is 2-[[4-[5-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentylamino]-2-acetamido-4-oxobutanoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[4-[5-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentylamino]-2-acetamido-4-oxobutanoyl]amino]pentanedioic acid
• PubChem CID: 10145656
• Molecular Formula: C26H42N6O9S
• Molecular Weight: 614.72 g/mol
• Exact Mass: 614.27
• IUPAC Name: 2-[[4-[5-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentylamino]-2-acetamido-4-oxobutanoyl]amino]pentanedioic acid
• SMILES: CC(=O)NC(CC(=O)NCCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)NC(CCC(=O)O)C(=O)O
• InChI: InChI=1S/C26H42N6O9S/c1-15(33)29-17(24(38)30-16(25(39)40)9-10-22(36)37)13-21(35)28-12-6-2-5-11-27-20(34)8-4-3-7-19-23-18(14-42-19)31-26(41)32-23/h16-19,23H,2-14H2,1H3,(H,27,34)(H,28,35)(H,29,33)(H,30,38)(H,36,37)(H,39,40)(H2,31,32,41)/t16?,17?,18-,19-,23-/m0/s1
• InChIKey: GRACNUFIHCNEQL-UQUWLZODSA-N
• XLogP: -0.56
• TPSA: 232.13 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.72
LogP ≤ 5	-0.56
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[5-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentylamino]-2-acetamido-4-oxobutanoyl]amino]pentanedioic acid?

The IUPAC name of 2-[[4-[5-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentylamino]-2-acetamido-4-oxobutanoyl]amino]pentanedioic acid (CID 10145656) is 2-[[4-[5-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentylamino]-2-acetamido-4-oxobutanoyl]amino]pentanedioic acid.

What is the SMILES notation for 2-[[4-[5-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentylamino]-2-acetamido-4-oxobutanoyl]amino]pentanedioic acid?

The canonical SMILES for 2-[[4-[5-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentylamino]-2-acetamido-4-oxobutanoyl]amino]pentanedioic acid is CC(=O)NC(CC(=O)NCCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)NC(CCC(=O)O)C(=O)O.

What is the InChIKey of 2-[[4-[5-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentylamino]-2-acetamido-4-oxobutanoyl]amino]pentanedioic acid?

The InChIKey is GRACNUFIHCNEQL-UQUWLZODSA-N. The full InChI is InChI=1S/C26H42N6O9S/c1-15(33)29-17(24(38)30-16(25(39)40)9-10-22(36)37)13-21(35)28-12-6-2-5-11-27-20(34)8-4-3-7-19-23-18(14-42-19)31-26(41)32-23/h16-19,23H,2-14H2,1H3,(H,27,34)(H,28,35)(H,29,33)(H,30,38)(H,36,37)(H,39,40)(H2,31,32,41)/t16?,17?,18-,19-,23-/m0/s1.

What are the key properties of 2-[[4-[5-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentylamino]-2-acetamido-4-oxobutanoyl]amino]pentanedioic acid?

2-[[4-[5-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentylamino]-2-acetamido-4-oxobutanoyl]amino]pentanedioic acid has a molecular weight of 614.72 g/mol, XLogP of -0.56, 20 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[5-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentylamino]-2-acetamido-4-oxobutanoyl]amino]pentanedioic acid is sourced from PubChem (CID 10145656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).