methyl 6-[[2-[6-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-6-(methylamino)hexanoyl]amino]hexanoate

C30H54N6O6S — CID 58697300

About methyl 6-[[2-[6-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-6-(methylamino)hexanoyl]amino]hexanoate

methyl 6-[[2-[6-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-6-(methylamino)hexanoyl]amino]hexanoate (PubChem CID 58697300) has the molecular formula C30H54N6O6S and a molecular weight of 626.87 g/mol. Its IUPAC name is methyl 6-[[2-[6-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-6-(methylamino)hexanoyl]amino]hexanoate.

Molecular Properties

• Compound Name: methyl 6-[[2-[6-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-6-(methylamino)hexanoyl]amino]hexanoate
• PubChem CID: 58697300
• Molecular Formula: C30H54N6O6S
• Molecular Weight: 626.87 g/mol
• Exact Mass: 626.38
• IUPAC Name: methyl 6-[[2-[6-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-6-(methylamino)hexanoyl]amino]hexanoate
• SMILES: CNCCCCC(NC(=O)CCCCCNC(=O)CCCCC1SC[C@@H]2NC(=O)N[C@H]12)C(=O)NCCCCCC(=O)OC
• InChI: InChI=1S/C30H54N6O6S/c1-31-18-12-9-13-22(29(40)33-20-11-4-6-17-27(39)42-2)34-26(38)16-5-3-10-19-32-25(37)15-8-7-14-24-28-23(21-43-24)35-30(41)36-28/h22-24,28,31H,3-21H2,1-2H3,(H,32,37)(H,33,40)(H,34,38)(H2,35,36,41)/t22?,23-,24?,28-/m0/s1
• InChIKey: PSTSJJQCGYULQX-GOWKPAOZSA-N
• XLogP: 2.11
• TPSA: 166.76 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 24
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.87
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	6
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 methyl 6-[[2-[6-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-6-(methylamino)hexanoyl]amino]hexanoate?

The IUPAC name of methyl 6-[[2-[6-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-6-(methylamino)hexanoyl]amino]hexanoate (CID 58697300) is methyl 6-[[2-[6-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-6-(methylamino)hexanoyl]amino]hexanoate.

What is the SMILES notation for methyl 6-[[2-[6-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-6-(methylamino)hexanoyl]amino]hexanoate?

The canonical SMILES for methyl 6-[[2-[6-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-6-(methylamino)hexanoyl]amino]hexanoate is CNCCCCC(NC(=O)CCCCCNC(=O)CCCCC1SC[C@@H]2NC(=O)N[C@H]12)C(=O)NCCCCCC(=O)OC.

What is the InChIKey of methyl 6-[[2-[6-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-6-(methylamino)hexanoyl]amino]hexanoate?

The InChIKey is PSTSJJQCGYULQX-GOWKPAOZSA-N. The full InChI is InChI=1S/C30H54N6O6S/c1-31-18-12-9-13-22(29(40)33-20-11-4-6-17-27(39)42-2)34-26(38)16-5-3-10-19-32-25(37)15-8-7-14-24-28-23(21-43-24)35-30(41)36-28/h22-24,28,31H,3-21H2,1-2H3,(H,32,37)(H,33,40)(H,34,38)(H2,35,36,41)/t22?,23-,24?,28-/m0/s1.

What are the key properties of methyl 6-[[2-[6-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-6-(methylamino)hexanoyl]amino]hexanoate?

methyl 6-[[2-[6-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-6-(methylamino)hexanoyl]amino]hexanoate has a molecular weight of 626.87 g/mol, XLogP of 2.11, 24 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[[2-[6-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-6-(methylamino)hexanoyl]amino]hexanoate is sourced from PubChem (CID 58697300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).