5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-(1H-imidazol-5-yl)-1-[[1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]-1-oxopropan-2-yl]pentanamide

C28H35N7O4S — CID 118500683

About 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-(1H-imidazol-5-yl)-1-[[1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]-1-oxopropan-2-yl]pentanamide

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-(1H-imidazol-5-yl)-1-[[1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]-1-oxopropan-2-yl]pentanamide (PubChem CID 118500683) has the molecular formula C28H35N7O4S and a molecular weight of 565.70 g/mol. Its IUPAC name is 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-(1H-imidazol-5-yl)-1-[[1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]-1-oxopropan-2-yl]pentanamide.

Molecular Properties

• Compound Name: 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-(1H-imidazol-5-yl)-1-[[1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]-1-oxopropan-2-yl]pentanamide
• PubChem CID: 118500683
• Molecular Formula: C28H35N7O4S
• Molecular Weight: 565.70 g/mol
• Exact Mass: 565.25
• IUPAC Name: 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-(1H-imidazol-5-yl)-1-[[1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]-1-oxopropan-2-yl]pentanamide
• SMILES: CC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1cnc[nH]1)NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
• InChI: InChI=1S/C28H35N7O4S/c1-16(36)21(10-17-12-30-20-7-3-2-6-19(17)20)33-27(38)22(11-18-13-29-15-31-18)32-25(37)9-5-4-8-24-26-23(14-40-24)34-28(39)35-26/h2-3,6-7,12-13,15,21-24,26,30H,4-5,8-11,14H2,1H3,(H,29,31)(H,32,37)(H,33,38)(H2,34,35,39)/t21?,22?,23-,24-,26-/m0/s1
• InChIKey: FJYHEPHEYUCFOQ-IHGGYBGLSA-N
• XLogP: 1.96
• TPSA: 160.87 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.70
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

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 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-(1H-imidazol-5-yl)-1-[[1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]-1-oxopropan-2-yl]pentanamide?

The IUPAC name of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-(1H-imidazol-5-yl)-1-[[1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]-1-oxopropan-2-yl]pentanamide (CID 118500683) is 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-(1H-imidazol-5-yl)-1-[[1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]-1-oxopropan-2-yl]pentanamide.

What is the SMILES notation for 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-(1H-imidazol-5-yl)-1-[[1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]-1-oxopropan-2-yl]pentanamide?

The canonical SMILES for 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-(1H-imidazol-5-yl)-1-[[1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]-1-oxopropan-2-yl]pentanamide is CC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1cnc[nH]1)NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.

What is the InChIKey of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-(1H-imidazol-5-yl)-1-[[1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]-1-oxopropan-2-yl]pentanamide?

The InChIKey is FJYHEPHEYUCFOQ-IHGGYBGLSA-N. The full InChI is InChI=1S/C28H35N7O4S/c1-16(36)21(10-17-12-30-20-7-3-2-6-19(17)20)33-27(38)22(11-18-13-29-15-31-18)32-25(37)9-5-4-8-24-26-23(14-40-24)34-28(39)35-26/h2-3,6-7,12-13,15,21-24,26,30H,4-5,8-11,14H2,1H3,(H,29,31)(H,32,37)(H,33,38)(H2,34,35,39)/t21?,22?,23-,24-,26-/m0/s1.

What are the key properties of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-(1H-imidazol-5-yl)-1-[[1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]-1-oxopropan-2-yl]pentanamide?

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-(1H-imidazol-5-yl)-1-[[1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]-1-oxopropan-2-yl]pentanamide has a molecular weight of 565.70 g/mol, XLogP of 1.96, 13 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-(1H-imidazol-5-yl)-1-[[1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]-1-oxopropan-2-yl]pentanamide is sourced from PubChem (CID 118500683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).