5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[4-[2-[[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenoxy]ethoxy]ethoxy]ethyl]pentanamide;2-[3-[2-[2-[8-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]phenyl]-N-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide;N-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-1-phenylmethanesulfonamide

C116H130N14O17S6 — CID 158803727

About 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[4-[2-[[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenoxy]ethoxy]ethoxy]ethyl]pentanamide;2-[3-[2-[2-[8-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]phenyl]-N-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide;N-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-1-phenylmethanesulfonamide

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[4-[2-[[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenoxy]ethoxy]ethoxy]ethyl]pentanamide;2-[3-[2-[2-[8-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]phenyl]-N-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide;N-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-1-phenylmethanesulfonamide (PubChem CID 158803727) has the molecular formula C116H130N14O17S6 and a molecular weight of 2184.80 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-[2-[2-[2-[4-[2-[[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenoxy]ethoxy]ethoxy]ethyl]pentanamide;2-[3-[2-[2-[8-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]phenyl]-N-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide;N-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-1-phenylmethanesulfonamide.

Molecular Properties

• Compound Name: 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[4-[2-[[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenoxy]ethoxy]ethoxy]ethyl]pentanamide;2-[3-[2-[2-[8-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]phenyl]-N-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide;N-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-1-phenylmethanesulfonamide
• PubChem CID: 158803727
• Molecular Formula: C116H130N14O17S6
• Molecular Weight: 2184.80 g/mol
• Exact Mass: 2182.81
• IUPAC Name: 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[4-[2-[[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenoxy]ethoxy]ethoxy]ethyl]pentanamide;2-[3-[2-[2-[8-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]phenyl]-N-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide;N-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-1-phenylmethanesulfonamide
• SMILES: Cc1ccccc1C(=O)N1CCc2cc(-c3nc(NC(=O)Cc4ccc(OCCOCCOCCNC(=O)CCCC[C@@H]5SC[C@@H]6NC(=O)N[C@@H]65)cc4)sc3C)ccc21.Cc1ccccc1C(=O)N1CCc2cc(-c3nc(NC(=O)Cc4cccc(OCCOCCOCCCC(=O)CCCC[C@@H]5SC[C@@H]6NC(=O)N[C@@H]65)c4)sc3C)ccc21.Cc1ccccc1C(=O)N1CCc2cc(-c3nc(NS(=O)(=O)Cc4ccccc4)sc3C)ccc21
• InChI: InChI=1S/C45H53N5O7S2.C44H52N6O7S2.C27H25N3O3S2/c1-29-9-3-5-14-36(29)43(53)50-19-18-32-27-33(16-17-38(32)50)41-30(2)59-45(49-41)47-40(52)26-31-10-7-13-35(25-31)57-24-23-56-22-21-55-20-8-12-34(51)11-4-6-15-39-42-37(28-58-39)46-44(54)48-42;1-28-7-3-4-8-34(28)42(53)50-19-17-31-26-32(13-16-36(31)50)40-29(2)59-44(49-40)47-39(52)25-30-11-14-33(15-12-30)57-24-23-56-22-21-55-20-18-45-38(51)10-6-5-9-37-41-35(27-58-37)46-43(54)48-41;1-18-8-6-7-11-23(18)26(31)30-15-14-21-16-22(12-13-24(21)30)25-19(2)34-27(28-25)29-35(32,33)17-20-9-4-3-5-10-20/h3,5,7,9-10,13-14,16-17,25,27,37,39,42H,4,6,8,11-12,15,18-24,26,28H2,1-2H3,(H2,46,48,54)(H,47,49,52);3-4,7-8,11-16,26,35,37,41H,5-6,9-10,17-25,27H2,1-2H3,(H,45,51)(H2,46,48,54)(H,47,49,52);3-13,16H,14-15,17H2,1-2H3,(H,28,29)/t37-,39-,42-;35-,37-,41-;/m00./s1
• InChIKey: ITURWQOIXVJXDH-FFQVEMROSA-N
• XLogP: 18.93
• TPSA: 387.78 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 25
• Rotatable Bonds: 47
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2184.80
LogP ≤ 5	18.93
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	25

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-[2-[2-[2-[4-[2-[[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenoxy]ethoxy]ethoxy]ethyl]pentanamide;2-[3-[2-[2-[8-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]phenyl]-N-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide;N-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-1-phenylmethanesulfonamide?

The IUPAC name of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[4-[2-[[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenoxy]ethoxy]ethoxy]ethyl]pentanamide;2-[3-[2-[2-[8-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]phenyl]-N-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide;N-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-1-phenylmethanesulfonamide (CID 158803727) is 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[4-[2-[[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenoxy]ethoxy]ethoxy]ethyl]pentanamide;2-[3-[2-[2-[8-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]phenyl]-N-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide;N-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-1-phenylmethanesulfonamide.

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-[2-[2-[2-[4-[2-[[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenoxy]ethoxy]ethoxy]ethyl]pentanamide;2-[3-[2-[2-[8-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]phenyl]-N-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide;N-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-1-phenylmethanesulfonamide?

The canonical SMILES for 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[4-[2-[[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenoxy]ethoxy]ethoxy]ethyl]pentanamide;2-[3-[2-[2-[8-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]phenyl]-N-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide;N-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-1-phenylmethanesulfonamide is Cc1ccccc1C(=O)N1CCc2cc(-c3nc(NC(=O)Cc4ccc(OCCOCCOCCNC(=O)CCCC[C@@H]5SC[C@@H]6NC(=O)N[C@@H]65)cc4)sc3C)ccc21.Cc1ccccc1C(=O)N1CCc2cc(-c3nc(NC(=O)Cc4cccc(OCCOCCOCCCC(=O)CCCC[C@@H]5SC[C@@H]6NC(=O)N[C@@H]65)c4)sc3C)ccc21.Cc1ccccc1C(=O)N1CCc2cc(-c3nc(NS(=O)(=O)Cc4ccccc4)sc3C)ccc21.

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-[2-[2-[2-[4-[2-[[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenoxy]ethoxy]ethoxy]ethyl]pentanamide;2-[3-[2-[2-[8-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]phenyl]-N-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide;N-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-1-phenylmethanesulfonamide?

The InChIKey is ITURWQOIXVJXDH-FFQVEMROSA-N. The full InChI is InChI=1S/C45H53N5O7S2.C44H52N6O7S2.C27H25N3O3S2/c1-29-9-3-5-14-36(29)43(53)50-19-18-32-27-33(16-17-38(32)50)41-30(2)59-45(49-41)47-40(52)26-31-10-7-13-35(25-31)57-24-23-56-22-21-55-20-8-12-34(51)11-4-6-15-39-42-37(28-58-39)46-44(54)48-42;1-28-7-3-4-8-34(28)42(53)50-19-17-31-26-32(13-16-36(31)50)40-29(2)59-44(49-40)47-39(52)25-30-11-14-33(15-12-30)57-24-23-56-22-21-55-20-18-45-38(51)10-6-5-9-37-41-35(27-58-37)46-43(54)48-41;1-18-8-6-7-11-23(18)26(31)30-15-14-21-16-22(12-13-24(21)30)25-19(2)34-27(28-25)29-35(32,33)17-20-9-4-3-5-10-20/h3,5,7,9-10,13-14,16-17,25,27,37,39,42H,4,6,8,11-12,15,18-24,26,28H2,1-2H3,(H2,46,48,54)(H,47,49,52);3-4,7-8,11-16,26,35,37,41H,5-6,9-10,17-25,27H2,1-2H3,(H,45,51)(H2,46,48,54)(H,47,49,52);3-13,16H,14-15,17H2,1-2H3,(H,28,29)/t37-,39-,42-;35-,37-,41-;/m00./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-[2-[2-[2-[4-[2-[[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenoxy]ethoxy]ethoxy]ethyl]pentanamide;2-[3-[2-[2-[8-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]phenyl]-N-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide;N-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-1-phenylmethanesulfonamide?

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[4-[2-[[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenoxy]ethoxy]ethoxy]ethyl]pentanamide;2-[3-[2-[2-[8-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]phenyl]-N-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide;N-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-1-phenylmethanesulfonamide has a molecular weight of 2184.80 g/mol, XLogP of 18.93, 47 rotatable bonds, 8 hydrogen bond donors, and 25 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-[2-[2-[2-[4-[2-[[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenoxy]ethoxy]ethoxy]ethyl]pentanamide;2-[3-[2-[2-[8-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]phenyl]-N-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide;N-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-1-phenylmethanesulfonamide is sourced from PubChem (CID 158803727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).