methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[6-methoxy-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane

C41H58N8O7S4 — CID 160908199

About methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[6-methoxy-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane

methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[6-methoxy-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane (PubChem CID 160908199) has the molecular formula C41H58N8O7S4 and a molecular weight of 903.23 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[6-methoxy-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[6-methoxy-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane
• PubChem CID: 160908199
• Molecular Formula: C41H58N8O7S4
• Molecular Weight: 903.23 g/mol
• Exact Mass: 902.33
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[6-methoxy-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C#Cc3cc4[nH]c([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)nc4cc3OC)cc2)[nH]1)C(C)C.S.S.S.S
• InChI: InChI=1S/C41H50N8O7.4H2S/c1-23(2)34(46-40(52)55-6)38(50)48-18-8-10-31(48)36-42-22-30(45-36)26-15-12-25(13-16-26)14-17-27-20-28-29(21-33(27)54-5)44-37(43-28)32-11-9-19-49(32)39(51)35(24(3)4)47-41(53)56-7;;;;/h12-13,15-16,20-24,31-32,34-35H,8-11,18-19H2,1-7H3,(H,42,45)(H,43,44)(H,46,52)(H,47,53);4*1H2/t31-,32-,34-,35-;;;;/m0..../s1
• InChIKey: SQKPFNRWCKWATC-ZDKPGDITSA-N
• XLogP: 5.90
• TPSA: 183.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	903.23
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[6-methoxy-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[6-methoxy-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane (CID 160908199) is methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[6-methoxy-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[6-methoxy-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[6-methoxy-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C#Cc3cc4[nH]c([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)nc4cc3OC)cc2)[nH]1)C(C)C.S.S.S.S.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[6-methoxy-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane?

The InChIKey is SQKPFNRWCKWATC-ZDKPGDITSA-N. The full InChI is InChI=1S/C41H50N8O7.4H2S/c1-23(2)34(46-40(52)55-6)38(50)48-18-8-10-31(48)36-42-22-30(45-36)26-15-12-25(13-16-26)14-17-27-20-28-29(21-33(27)54-5)44-37(43-28)32-11-9-19-49(32)39(51)35(24(3)4)47-41(53)56-7;;;;/h12-13,15-16,20-24,31-32,34-35H,8-11,18-19H2,1-7H3,(H,42,45)(H,43,44)(H,46,52)(H,47,53);4*1H2/t31-,32-,34-,35-;;;;/m0..../s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[6-methoxy-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane?

methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[6-methoxy-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane has a molecular weight of 903.23 g/mol, XLogP of 5.90, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[6-methoxy-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane is sourced from PubChem (CID 160908199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).