(2S)-3-methyl-1-[(2S)-2-[5-[2-[2-[(2S)-1-[(2S)-3-methyl-2-(methylsulfonylmethyl)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-3H-indol-2-yl]pyrrolidin-1-yl]-2-(methylsulfonylmethyl)butan-1-one

C39H49N5O6S2 — CID 58348538

About (2S)-3-methyl-1-[(2S)-2-[5-[2-[2-[(2S)-1-[(2S)-3-methyl-2-(methylsulfonylmethyl)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-3H-indol-2-yl]pyrrolidin-1-yl]-2-(methylsulfonylmethyl)butan-1-one

(2S)-3-methyl-1-[(2S)-2-[5-[2-[2-[(2S)-1-[(2S)-3-methyl-2-(methylsulfonylmethyl)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-3H-indol-2-yl]pyrrolidin-1-yl]-2-(methylsulfonylmethyl)butan-1-one (PubChem CID 58348538) has the molecular formula C39H49N5O6S2 and a molecular weight of 747.98 g/mol. Its IUPAC name is (2S)-3-methyl-1-[(2S)-2-[5-[2-[2-[(2S)-1-[(2S)-3-methyl-2-(methylsulfonylmethyl)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-3H-indol-2-yl]pyrrolidin-1-yl]-2-(methylsulfonylmethyl)butan-1-one.

Molecular Properties

• Compound Name: (2S)-3-methyl-1-[(2S)-2-[5-[2-[2-[(2S)-1-[(2S)-3-methyl-2-(methylsulfonylmethyl)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-3H-indol-2-yl]pyrrolidin-1-yl]-2-(methylsulfonylmethyl)butan-1-one
• PubChem CID: 58348538
• Molecular Formula: C39H49N5O6S2
• Molecular Weight: 747.98 g/mol
• Exact Mass: 747.31
• IUPAC Name: (2S)-3-methyl-1-[(2S)-2-[5-[2-[2-[(2S)-1-[(2S)-3-methyl-2-(methylsulfonylmethyl)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-3H-indol-2-yl]pyrrolidin-1-yl]-2-(methylsulfonylmethyl)butan-1-one
• SMILES: CC(C)[C@H](CS(C)(=O)=O)C(=O)N1CCC[C@H]1C1=Nc2ccc(C#Cc3ccc4nc([C@@H]5CCCN5C(=O)[C@@H](CS(C)(=O)=O)C(C)C)[nH]c4c3)cc2C1
• InChI: InChI=1S/C39H49N5O6S2/c1-24(2)29(22-51(5,47)48)38(45)43-17-7-9-35(43)34-21-28-19-26(13-15-31(28)40-34)11-12-27-14-16-32-33(20-27)42-37(41-32)36-10-8-18-44(36)39(46)30(25(3)4)23-52(6,49)50/h13-16,19-20,24-25,29-30,35-36H,7-10,17-18,21-23H2,1-6H3,(H,41,42)/t29-,30-,35-,36-/m0/s1
• InChIKey: JQSRAMZSRBJISV-ACZARZSMSA-N
• XLogP: 4.88
• TPSA: 149.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	747.98
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-1-[(2S)-2-[5-[2-[2-[(2S)-1-[(2S)-3-methyl-2-(methylsulfonylmethyl)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-3H-indol-2-yl]pyrrolidin-1-yl]-2-(methylsulfonylmethyl)butan-1-one?

The IUPAC name of (2S)-3-methyl-1-[(2S)-2-[5-[2-[2-[(2S)-1-[(2S)-3-methyl-2-(methylsulfonylmethyl)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-3H-indol-2-yl]pyrrolidin-1-yl]-2-(methylsulfonylmethyl)butan-1-one (CID 58348538) is (2S)-3-methyl-1-[(2S)-2-[5-[2-[2-[(2S)-1-[(2S)-3-methyl-2-(methylsulfonylmethyl)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-3H-indol-2-yl]pyrrolidin-1-yl]-2-(methylsulfonylmethyl)butan-1-one.

What is the SMILES notation for (2S)-3-methyl-1-[(2S)-2-[5-[2-[2-[(2S)-1-[(2S)-3-methyl-2-(methylsulfonylmethyl)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-3H-indol-2-yl]pyrrolidin-1-yl]-2-(methylsulfonylmethyl)butan-1-one?

The canonical SMILES for (2S)-3-methyl-1-[(2S)-2-[5-[2-[2-[(2S)-1-[(2S)-3-methyl-2-(methylsulfonylmethyl)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-3H-indol-2-yl]pyrrolidin-1-yl]-2-(methylsulfonylmethyl)butan-1-one is CC(C)[C@H](CS(C)(=O)=O)C(=O)N1CCC[C@H]1C1=Nc2ccc(C#Cc3ccc4nc([C@@H]5CCCN5C(=O)[C@@H](CS(C)(=O)=O)C(C)C)[nH]c4c3)cc2C1.

What is the InChIKey of (2S)-3-methyl-1-[(2S)-2-[5-[2-[2-[(2S)-1-[(2S)-3-methyl-2-(methylsulfonylmethyl)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-3H-indol-2-yl]pyrrolidin-1-yl]-2-(methylsulfonylmethyl)butan-1-one?

The InChIKey is JQSRAMZSRBJISV-ACZARZSMSA-N. The full InChI is InChI=1S/C39H49N5O6S2/c1-24(2)29(22-51(5,47)48)38(45)43-17-7-9-35(43)34-21-28-19-26(13-15-31(28)40-34)11-12-27-14-16-32-33(20-27)42-37(41-32)36-10-8-18-44(36)39(46)30(25(3)4)23-52(6,49)50/h13-16,19-20,24-25,29-30,35-36H,7-10,17-18,21-23H2,1-6H3,(H,41,42)/t29-,30-,35-,36-/m0/s1.

What are the key properties of (2S)-3-methyl-1-[(2S)-2-[5-[2-[2-[(2S)-1-[(2S)-3-methyl-2-(methylsulfonylmethyl)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-3H-indol-2-yl]pyrrolidin-1-yl]-2-(methylsulfonylmethyl)butan-1-one?

(2S)-3-methyl-1-[(2S)-2-[5-[2-[2-[(2S)-1-[(2S)-3-methyl-2-(methylsulfonylmethyl)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-3H-indol-2-yl]pyrrolidin-1-yl]-2-(methylsulfonylmethyl)butan-1-one has a molecular weight of 747.98 g/mol, XLogP of 4.88, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-methyl-1-[(2S)-2-[5-[2-[2-[(2S)-1-[(2S)-3-methyl-2-(methylsulfonylmethyl)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-3H-indol-2-yl]pyrrolidin-1-yl]-2-(methylsulfonylmethyl)butan-1-one is sourced from PubChem (CID 58348538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).