4-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[4-[3-[3-[S-amino-N-[[5-(2-cyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]carbamoyl]sulfonimidoyl]anilino]-3-oxopropyl]triazol-1-yl]propyl]butanamide

C39H44N12O5S2 — CID 146611252

About 4-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[4-[3-[3-[S-amino-N-[[5-(2-cyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]carbamoyl]sulfonimidoyl]anilino]-3-oxopropyl]triazol-1-yl]propyl]butanamide

4-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[4-[3-[3-[S-amino-N-[[5-(2-cyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]carbamoyl]sulfonimidoyl]anilino]-3-oxopropyl]triazol-1-yl]propyl]butanamide (PubChem CID 146611252) has the molecular formula C39H44N12O5S2 and a molecular weight of 824.99 g/mol. Its IUPAC name is 4-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[4-[3-[3-[S-amino-N-[[5-(2-cyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]carbamoyl]sulfonimidoyl]anilino]-3-oxopropyl]triazol-1-yl]propyl]butanamide.

Molecular Properties

• Compound Name: 4-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[4-[3-[3-[S-amino-N-[[5-(2-cyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]carbamoyl]sulfonimidoyl]anilino]-3-oxopropyl]triazol-1-yl]propyl]butanamide
• PubChem CID: 146611252
• Molecular Formula: C39H44N12O5S2
• Molecular Weight: 824.99 g/mol
• Exact Mass: 824.30
• IUPAC Name: 4-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[4-[3-[3-[S-amino-N-[[5-(2-cyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]carbamoyl]sulfonimidoyl]anilino]-3-oxopropyl]triazol-1-yl]propyl]butanamide
• SMILES: N#Cc1cc(-c2ccc3c(c2NC(=O)N=S(N)(=O)c2cccc(NC(=O)CCc4cn(CCCNC(=O)CCCC5SC[C@@H]6NC(=O)N[C@H]56)nn4)c2)CCC3)ccn1
• InChI: InChI=1S/C39H44N12O5S2/c40-21-28-19-25(15-17-42-28)31-13-11-24-5-1-8-30(24)36(31)46-39(55)49-58(41,56)29-7-2-6-26(20-29)44-35(53)14-12-27-22-51(50-48-27)18-4-16-43-34(52)10-3-9-33-37-32(23-57-33)45-38(54)47-37/h2,6-7,11,13,15,17,19-20,22,32-33,37H,1,3-5,8-10,12,14,16,18,23H2,(H,43,52)(H,44,53)(H2,45,47,54)(H3,41,46,49,55,56)/t32-,33?,37-,58?/m0/s1
• InChIKey: GDVDNQPFMQVDJF-ADTHOXESSA-N
• XLogP: 4.05
• TPSA: 251.27 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	824.99
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	6
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'}

Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[4-[3-[3-[S-amino-N-[[5-(2-cyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]carbamoyl]sulfonimidoyl]anilino]-3-oxopropyl]triazol-1-yl]propyl]butanamide?

The IUPAC name of 4-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[4-[3-[3-[S-amino-N-[[5-(2-cyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]carbamoyl]sulfonimidoyl]anilino]-3-oxopropyl]triazol-1-yl]propyl]butanamide (CID 146611252) is 4-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[4-[3-[3-[S-amino-N-[[5-(2-cyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]carbamoyl]sulfonimidoyl]anilino]-3-oxopropyl]triazol-1-yl]propyl]butanamide.

What is the SMILES notation for 4-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[4-[3-[3-[S-amino-N-[[5-(2-cyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]carbamoyl]sulfonimidoyl]anilino]-3-oxopropyl]triazol-1-yl]propyl]butanamide?

The canonical SMILES for 4-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[4-[3-[3-[S-amino-N-[[5-(2-cyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]carbamoyl]sulfonimidoyl]anilino]-3-oxopropyl]triazol-1-yl]propyl]butanamide is N#Cc1cc(-c2ccc3c(c2NC(=O)N=S(N)(=O)c2cccc(NC(=O)CCc4cn(CCCNC(=O)CCCC5SC[C@@H]6NC(=O)N[C@H]56)nn4)c2)CCC3)ccn1.

What is the InChIKey of 4-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[4-[3-[3-[S-amino-N-[[5-(2-cyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]carbamoyl]sulfonimidoyl]anilino]-3-oxopropyl]triazol-1-yl]propyl]butanamide?

The InChIKey is GDVDNQPFMQVDJF-ADTHOXESSA-N. The full InChI is InChI=1S/C39H44N12O5S2/c40-21-28-19-25(15-17-42-28)31-13-11-24-5-1-8-30(24)36(31)46-39(55)49-58(41,56)29-7-2-6-26(20-29)44-35(53)14-12-27-22-51(50-48-27)18-4-16-43-34(52)10-3-9-33-37-32(23-57-33)45-38(54)47-37/h2,6-7,11,13,15,17,19-20,22,32-33,37H,1,3-5,8-10,12,14,16,18,23H2,(H,43,52)(H,44,53)(H2,45,47,54)(H3,41,46,49,55,56)/t32-,33?,37-,58?/m0/s1.

What are the key properties of 4-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[4-[3-[3-[S-amino-N-[[5-(2-cyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]carbamoyl]sulfonimidoyl]anilino]-3-oxopropyl]triazol-1-yl]propyl]butanamide?

4-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[4-[3-[3-[S-amino-N-[[5-(2-cyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]carbamoyl]sulfonimidoyl]anilino]-3-oxopropyl]triazol-1-yl]propyl]butanamide has a molecular weight of 824.99 g/mol, XLogP of 4.05, 15 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[4-[3-[3-[S-amino-N-[[5-(2-cyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]carbamoyl]sulfonimidoyl]anilino]-3-oxopropyl]triazol-1-yl]propyl]butanamide is sourced from PubChem (CID 146611252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).