methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[(2S,4S)-1-[(2S)-2-[methoxycarbonyl(methyl)amino]-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-thieno[2,3-d]imidazol-5-yl]buta-1,3-diynyl]-1H-thieno[2,3-d]imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate

C39H48N8O6S2 — CID 53495521

About methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[(2S,4S)-1-[(2S)-2-[methoxycarbonyl(methyl)amino]-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-thieno[2,3-d]imidazol-5-yl]buta-1,3-diynyl]-1H-thieno[2,3-d]imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate

methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[(2S,4S)-1-[(2S)-2-[methoxycarbonyl(methyl)amino]-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-thieno[2,3-d]imidazol-5-yl]buta-1,3-diynyl]-1H-thieno[2,3-d]imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate (PubChem CID 53495521) has the molecular formula C39H48N8O6S2 and a molecular weight of 789.00 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[(2S,4S)-1-[(2S)-2-[methoxycarbonyl(methyl)amino]-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-thieno[2,3-d]imidazol-5-yl]buta-1,3-diynyl]-1H-thieno[2,3-d]imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[(2S,4S)-1-[(2S)-2-[methoxycarbonyl(methyl)amino]-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-thieno[2,3-d]imidazol-5-yl]buta-1,3-diynyl]-1H-thieno[2,3-d]imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
• PubChem CID: 53495521
• Molecular Formula: C39H48N8O6S2
• Molecular Weight: 789.00 g/mol
• Exact Mass: 788.31
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[(2S,4S)-1-[(2S)-2-[methoxycarbonyl(methyl)amino]-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-thieno[2,3-d]imidazol-5-yl]buta-1,3-diynyl]-1H-thieno[2,3-d]imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
• SMILES: COC(=O)N(C)[C@H](C(=O)N1CCC[C@H]1c1nc2sc(C#CC#Cc3cc4[nH]c([C@@H]5C[C@H](C)CN5C(=O)[C@H](C(C)C)N(C)C(=O)OC)nc4s3)cc2[nH]1)C(C)C
• InChI: InChI=1S/C39H48N8O6S2/c1-21(2)30(44(6)38(50)52-8)36(48)46-16-12-15-28(46)32-40-26-18-24(54-34(26)42-32)13-10-11-14-25-19-27-35(55-25)43-33(41-27)29-17-23(5)20-47(29)37(49)31(22(3)4)45(7)39(51)53-9/h18-19,21-23,28-31H,12,15-17,20H2,1-9H3,(H,40,42)(H,41,43)/t23-,28-,29-,30-,31-/m0/s1
• InChIKey: PGZVBRNIJXCVIW-LAMIVESZSA-N
• XLogP: 5.98
• TPSA: 157.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.00
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[(2S,4S)-1-[(2S)-2-[methoxycarbonyl(methyl)amino]-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-thieno[2,3-d]imidazol-5-yl]buta-1,3-diynyl]-1H-thieno[2,3-d]imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[(2S,4S)-1-[(2S)-2-[methoxycarbonyl(methyl)amino]-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-thieno[2,3-d]imidazol-5-yl]buta-1,3-diynyl]-1H-thieno[2,3-d]imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate (CID 53495521) is methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[(2S,4S)-1-[(2S)-2-[methoxycarbonyl(methyl)amino]-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-thieno[2,3-d]imidazol-5-yl]buta-1,3-diynyl]-1H-thieno[2,3-d]imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[(2S,4S)-1-[(2S)-2-[methoxycarbonyl(methyl)amino]-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-thieno[2,3-d]imidazol-5-yl]buta-1,3-diynyl]-1H-thieno[2,3-d]imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[(2S,4S)-1-[(2S)-2-[methoxycarbonyl(methyl)amino]-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-thieno[2,3-d]imidazol-5-yl]buta-1,3-diynyl]-1H-thieno[2,3-d]imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate is COC(=O)N(C)[C@H](C(=O)N1CCC[C@H]1c1nc2sc(C#CC#Cc3cc4[nH]c([C@@H]5C[C@H](C)CN5C(=O)[C@H](C(C)C)N(C)C(=O)OC)nc4s3)cc2[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[(2S,4S)-1-[(2S)-2-[methoxycarbonyl(methyl)amino]-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-thieno[2,3-d]imidazol-5-yl]buta-1,3-diynyl]-1H-thieno[2,3-d]imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?

The InChIKey is PGZVBRNIJXCVIW-LAMIVESZSA-N. The full InChI is InChI=1S/C39H48N8O6S2/c1-21(2)30(44(6)38(50)52-8)36(48)46-16-12-15-28(46)32-40-26-18-24(54-34(26)42-32)13-10-11-14-25-19-27-35(55-25)43-33(41-27)29-17-23(5)20-47(29)37(49)31(22(3)4)45(7)39(51)53-9/h18-19,21-23,28-31H,12,15-17,20H2,1-9H3,(H,40,42)(H,41,43)/t23-,28-,29-,30-,31-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[(2S,4S)-1-[(2S)-2-[methoxycarbonyl(methyl)amino]-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-thieno[2,3-d]imidazol-5-yl]buta-1,3-diynyl]-1H-thieno[2,3-d]imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?

methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[(2S,4S)-1-[(2S)-2-[methoxycarbonyl(methyl)amino]-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-thieno[2,3-d]imidazol-5-yl]buta-1,3-diynyl]-1H-thieno[2,3-d]imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate has a molecular weight of 789.00 g/mol, XLogP of 5.98, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[(2S,4S)-1-[(2S)-2-[methoxycarbonyl(methyl)amino]-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-thieno[2,3-d]imidazol-5-yl]buta-1,3-diynyl]-1H-thieno[2,3-d]imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 53495521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).