5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[4-[[(2R,5R,8R,11S,14S,17S,20S)-8-[(2S)-butan-2-yl]-5-[(1R)-1-hydroxy-2-methylpropyl]-1,10,11,13,19,20-hexamethyl-14,17-bis(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]methyl]triazol-1-yl]ethoxy]ethoxy]ethyl]pentanamide

C55H95N13O12S — CID 44570557

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-[[(2R,5R,8R,11S,14S,17S,20S)-8-[(2S)-butan-2-yl]-5-[(1R)-1-hydroxy-2-methylpropyl]-1,10,11,13,19,20-hexamethyl-14,17-bis(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]methyl]triazol-1-yl]ethoxy]ethoxy]ethyl]pentanamide

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[4-[[(2R,5R,8R,11S,14S,17S,20S)-8-[(2S)-butan-2-yl]-5-[(1R)-1-hydroxy-2-methylpropyl]-1,10,11,13,19,20-hexamethyl-14,17-bis(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]methyl]triazol-1-yl]ethoxy]ethoxy]ethyl]pentanamide (PubChem CID 44570557) has the molecular formula C55H95N13O12S and a molecular weight of 1162.51 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-[[(2R,5R,8R,11S,14S,17S,20S)-8-[(2S)-butan-2-yl]-5-[(1R)-1-hydroxy-2-methylpropyl]-1,10,11,13,19,20-hexamethyl-14,17-bis(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]methyl]triazol-1-yl]ethoxy]ethoxy]ethyl]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-[2-[2-[2-[4-[[(2R,5R,8R,11S,14S,17S,20S)-8-[(2S)-butan-2-yl]-5-[(1R)-1-hydroxy-2-methylpropyl]-1,10,11,13,19,20-hexamethyl-14,17-bis(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]methyl]triazol-1-yl]ethoxy]ethoxy]ethyl]pentanamide
• PubChem CID: 44570557
• Molecular Formula: C55H95N13O12S
• Molecular Weight: 1162.51 g/mol
• Exact Mass: 1161.69
• 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-[[(2R,5R,8R,11S,14S,17S,20S)-8-[(2S)-butan-2-yl]-5-[(1R)-1-hydroxy-2-methylpropyl]-1,10,11,13,19,20-hexamethyl-14,17-bis(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]methyl]triazol-1-yl]ethoxy]ethoxy]ethyl]pentanamide
• SMILES: CC[C@H](C)[C@H]1NC(=O)[C@@H]([C@H](O)C(C)C)NC(=O)[C@@H](Cc2cn(CCOCCOCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)nn2)N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C)N(C)C1=O
• InChI: InChI=1S/C55H95N13O12S/c1-15-34(8)44-54(77)65(12)36(10)52(75)66(13)40(27-32(4)5)48(71)57-38(26-31(2)3)53(76)64(11)35(9)51(74)67(14)41(49(72)60-46(50(73)59-44)47(70)33(6)7)28-37-29-68(63-62-37)21-23-80-25-24-79-22-20-56-43(69)19-17-16-18-42-45-39(30-81-42)58-55(78)61-45/h29,31-36,38-42,44-47,70H,15-28,30H2,1-14H3,(H,56,69)(H,57,71)(H,59,73)(H,60,72)(H2,58,61,78)/t34-,35-,36-,38-,39-,40-,41+,42-,44+,45-,46+,47+/m0/s1
• InChIKey: FPANKNJNIAZHIO-ASGSFQCPSA-N
• XLogP: 0.67
• TPSA: 308.17 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 24
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1162.51
LogP ≤ 5	0.67
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

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-[[(2R,5R,8R,11S,14S,17S,20S)-8-[(2S)-butan-2-yl]-5-[(1R)-1-hydroxy-2-methylpropyl]-1,10,11,13,19,20-hexamethyl-14,17-bis(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]methyl]triazol-1-yl]ethoxy]ethoxy]ethyl]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-[2-[2-[2-[4-[[(2R,5R,8R,11S,14S,17S,20S)-8-[(2S)-butan-2-yl]-5-[(1R)-1-hydroxy-2-methylpropyl]-1,10,11,13,19,20-hexamethyl-14,17-bis(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]methyl]triazol-1-yl]ethoxy]ethoxy]ethyl]pentanamide (CID 44570557) 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-[[(2R,5R,8R,11S,14S,17S,20S)-8-[(2S)-butan-2-yl]-5-[(1R)-1-hydroxy-2-methylpropyl]-1,10,11,13,19,20-hexamethyl-14,17-bis(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]methyl]triazol-1-yl]ethoxy]ethoxy]ethyl]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-[2-[2-[2-[4-[[(2R,5R,8R,11S,14S,17S,20S)-8-[(2S)-butan-2-yl]-5-[(1R)-1-hydroxy-2-methylpropyl]-1,10,11,13,19,20-hexamethyl-14,17-bis(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]methyl]triazol-1-yl]ethoxy]ethoxy]ethyl]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-[2-[2-[2-[4-[[(2R,5R,8R,11S,14S,17S,20S)-8-[(2S)-butan-2-yl]-5-[(1R)-1-hydroxy-2-methylpropyl]-1,10,11,13,19,20-hexamethyl-14,17-bis(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]methyl]triazol-1-yl]ethoxy]ethoxy]ethyl]pentanamide is CC[C@H](C)[C@H]1NC(=O)[C@@H]([C@H](O)C(C)C)NC(=O)[C@@H](Cc2cn(CCOCCOCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)nn2)N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C)N(C)C1=O.

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-[[(2R,5R,8R,11S,14S,17S,20S)-8-[(2S)-butan-2-yl]-5-[(1R)-1-hydroxy-2-methylpropyl]-1,10,11,13,19,20-hexamethyl-14,17-bis(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]methyl]triazol-1-yl]ethoxy]ethoxy]ethyl]pentanamide?

The InChIKey is FPANKNJNIAZHIO-ASGSFQCPSA-N. The full InChI is InChI=1S/C55H95N13O12S/c1-15-34(8)44-54(77)65(12)36(10)52(75)66(13)40(27-32(4)5)48(71)57-38(26-31(2)3)53(76)64(11)35(9)51(74)67(14)41(49(72)60-46(50(73)59-44)47(70)33(6)7)28-37-29-68(63-62-37)21-23-80-25-24-79-22-20-56-43(69)19-17-16-18-42-45-39(30-81-42)58-55(78)61-45/h29,31-36,38-42,44-47,70H,15-28,30H2,1-14H3,(H,56,69)(H,57,71)(H,59,73)(H,60,72)(H2,58,61,78)/t34-,35-,36-,38-,39-,40-,41+,42-,44+,45-,46+,47+/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-[2-[2-[2-[4-[[(2R,5R,8R,11S,14S,17S,20S)-8-[(2S)-butan-2-yl]-5-[(1R)-1-hydroxy-2-methylpropyl]-1,10,11,13,19,20-hexamethyl-14,17-bis(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]methyl]triazol-1-yl]ethoxy]ethoxy]ethyl]pentanamide?

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[4-[[(2R,5R,8R,11S,14S,17S,20S)-8-[(2S)-butan-2-yl]-5-[(1R)-1-hydroxy-2-methylpropyl]-1,10,11,13,19,20-hexamethyl-14,17-bis(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]methyl]triazol-1-yl]ethoxy]ethoxy]ethyl]pentanamide has a molecular weight of 1162.51 g/mol, XLogP of 0.67, 24 rotatable bonds, 7 hydrogen bond donors, and 16 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-[[(2R,5R,8R,11S,14S,17S,20S)-8-[(2S)-butan-2-yl]-5-[(1R)-1-hydroxy-2-methylpropyl]-1,10,11,13,19,20-hexamethyl-14,17-bis(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]methyl]triazol-1-yl]ethoxy]ethoxy]ethyl]pentanamide is sourced from PubChem (CID 44570557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).