methoxy (1Z)-N-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-N-(2-methylpropyl)methanehydrazonate;sulfane

C40H55N9O6S3 — CID 172951371

About methoxy (1Z)-N-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-N-(2-methylpropyl)methanehydrazonate;sulfane

methoxy (1Z)-N-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-N-(2-methylpropyl)methanehydrazonate;sulfane (PubChem CID 172951371) has the molecular formula C40H55N9O6S3 and a molecular weight of 854.14 g/mol. Its IUPAC name is methoxy (1Z)-N-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-N-(2-methylpropyl)methanehydrazonate;sulfane.

Molecular Properties

• Compound Name: methoxy (1Z)-N-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-N-(2-methylpropyl)methanehydrazonate;sulfane
• PubChem CID: 172951371
• Molecular Formula: C40H55N9O6S3
• Molecular Weight: 854.14 g/mol
• Exact Mass: 853.34
• IUPAC Name: methoxy (1Z)-N-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-N-(2-methylpropyl)methanehydrazonate;sulfane
• SMILES: COO/C=N\N(CC(C)C)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C#Cc3ccc4nc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c4c3)cc2)[nH]1.S.S.S
• InChI: InChI=1S/C40H49N9O6.3H2S/c1-25(2)23-49(42-24-55-54-6)40(52)48-20-8-9-33(48)36-41-22-32(45-36)29-16-13-27(14-17-29)11-12-28-15-18-30-31(21-28)44-37(43-30)34-10-7-19-47(34)38(50)35(26(3)4)46-39(51)53-5;;;/h13-18,21-22,24-26,33-35H,7-10,19-20,23H2,1-6H3,(H,41,45)(H,43,44)(H,46,51);3*1H2/b42-24-;;;/t33-,34-,35-;;;/m0.../s1
• InChIKey: SSASQSDSAIIGFS-PZRMTISWSA-N
• XLogP: 6.47
• TPSA: 170.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	854.14
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methoxy (1Z)-N-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-N-(2-methylpropyl)methanehydrazonate;sulfane?

The IUPAC name of methoxy (1Z)-N-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-N-(2-methylpropyl)methanehydrazonate;sulfane (CID 172951371) is methoxy (1Z)-N-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-N-(2-methylpropyl)methanehydrazonate;sulfane.

What is the SMILES notation for methoxy (1Z)-N-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-N-(2-methylpropyl)methanehydrazonate;sulfane?

The canonical SMILES for methoxy (1Z)-N-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-N-(2-methylpropyl)methanehydrazonate;sulfane is COO/C=N\N(CC(C)C)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C#Cc3ccc4nc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c4c3)cc2)[nH]1.S.S.S.

What is the InChIKey of methoxy (1Z)-N-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-N-(2-methylpropyl)methanehydrazonate;sulfane?

The InChIKey is SSASQSDSAIIGFS-PZRMTISWSA-N. The full InChI is InChI=1S/C40H49N9O6.3H2S/c1-25(2)23-49(42-24-55-54-6)40(52)48-20-8-9-33(48)36-41-22-32(45-36)29-16-13-27(14-17-29)11-12-28-15-18-30-31(21-28)44-37(43-30)34-10-7-19-47(34)38(50)35(26(3)4)46-39(51)53-5;;;/h13-18,21-22,24-26,33-35H,7-10,19-20,23H2,1-6H3,(H,41,45)(H,43,44)(H,46,51);3*1H2/b42-24-;;;/t33-,34-,35-;;;/m0.../s1.

What are the key properties of methoxy (1Z)-N-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-N-(2-methylpropyl)methanehydrazonate;sulfane?

methoxy (1Z)-N-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-N-(2-methylpropyl)methanehydrazonate;sulfane has a molecular weight of 854.14 g/mol, XLogP of 6.47, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methoxy (1Z)-N-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-N-(2-methylpropyl)methanehydrazonate;sulfane is sourced from PubChem (CID 172951371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).