5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[3-[[(1R,3Z)-3-[(2E)-2-[(1R,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl]amino]-3-oxopropoxy]ethyl]pentanamide

C43H68N4O5S — CID 129072873

About 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[3-[[(1R,3Z)-3-[(2E)-2-[(1R,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl]amino]-3-oxopropoxy]ethyl]pentanamide

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[3-[[(1R,3Z)-3-[(2E)-2-[(1R,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl]amino]-3-oxopropoxy]ethyl]pentanamide (PubChem CID 129072873) has the molecular formula C43H68N4O5S and a molecular weight of 753.11 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-[3-[[(1R,3Z)-3-[(2E)-2-[(1R,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl]amino]-3-oxopropoxy]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-[3-[[(1R,3Z)-3-[(2E)-2-[(1R,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl]amino]-3-oxopropoxy]ethyl]pentanamide
• PubChem CID: 129072873
• Molecular Formula: C43H68N4O5S
• Molecular Weight: 753.11 g/mol
• Exact Mass: 752.49
• IUPAC Name: 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[3-[[(1R,3Z)-3-[(2E)-2-[(1R,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl]amino]-3-oxopropoxy]ethyl]pentanamide
• SMILES: C=C1CC[C@@H](NC(=O)CCOCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)C/C1=C/C=C1\CCC[C@@]2(C)C1CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)(C)O
• InChI: InChI=1S/C43H68N4O5S/c1-28-14-18-33(45-39(49)21-24-52-25-23-44-38(48)12-8-7-11-37-40-36(27-53-37)46-41(50)47-40)26-32(28)17-16-31-10-9-22-43(6)34(19-20-35(31)43)29(2)13-15-30(3)42(4,5)51/h13,15-17,29-30,33-37,40,51H,1,7-12,14,18-27H2,2-6H3,(H,44,48)(H,45,49)(H2,46,47,50)/b15-13+,31-16+,32-17-/t29-,30+,33-,34-,35?,36+,37+,40+,43-/m1/s1
• InChIKey: IDRWBBQDUHSWDV-LYDFLLIXSA-N
• XLogP: 7.13
• TPSA: 128.79 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.11
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	5
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'}, {'alert_name': 'isolated_alkene', '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-[3-[[(1R,3Z)-3-[(2E)-2-[(1R,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl]amino]-3-oxopropoxy]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-[3-[[(1R,3Z)-3-[(2E)-2-[(1R,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl]amino]-3-oxopropoxy]ethyl]pentanamide (CID 129072873) is 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[3-[[(1R,3Z)-3-[(2E)-2-[(1R,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl]amino]-3-oxopropoxy]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-[3-[[(1R,3Z)-3-[(2E)-2-[(1R,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl]amino]-3-oxopropoxy]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-[3-[[(1R,3Z)-3-[(2E)-2-[(1R,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl]amino]-3-oxopropoxy]ethyl]pentanamide is C=C1CC[C@@H](NC(=O)CCOCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)C/C1=C/C=C1\CCC[C@@]2(C)C1CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)(C)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-[3-[[(1R,3Z)-3-[(2E)-2-[(1R,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl]amino]-3-oxopropoxy]ethyl]pentanamide?

The InChIKey is IDRWBBQDUHSWDV-LYDFLLIXSA-N. The full InChI is InChI=1S/C43H68N4O5S/c1-28-14-18-33(45-39(49)21-24-52-25-23-44-38(48)12-8-7-11-37-40-36(27-53-37)46-41(50)47-40)26-32(28)17-16-31-10-9-22-43(6)34(19-20-35(31)43)29(2)13-15-30(3)42(4,5)51/h13,15-17,29-30,33-37,40,51H,1,7-12,14,18-27H2,2-6H3,(H,44,48)(H,45,49)(H2,46,47,50)/b15-13+,31-16+,32-17-/t29-,30+,33-,34-,35?,36+,37+,40+,43-/m1/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-[3-[[(1R,3Z)-3-[(2E)-2-[(1R,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl]amino]-3-oxopropoxy]ethyl]pentanamide?

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[3-[[(1R,3Z)-3-[(2E)-2-[(1R,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl]amino]-3-oxopropoxy]ethyl]pentanamide has a molecular weight of 753.11 g/mol, XLogP of 7.13, 17 rotatable bonds, 5 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-[2-[3-[[(1R,3Z)-3-[(2E)-2-[(1R,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl]amino]-3-oxopropoxy]ethyl]pentanamide is sourced from PubChem (CID 129072873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).