methyl N-[(2S)-1-[(2S)-2-[6-[2-[4-[2-[(3R)-4-[(2S)-2-amino-3-methylbutanoyl]thiomorpholin-3-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C38H46N8O4S — CID 70649530

About methyl N-[(2S)-1-[(2S)-2-[6-[2-[4-[2-[(3R)-4-[(2S)-2-amino-3-methylbutanoyl]thiomorpholin-3-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[6-[2-[4-[2-[(3R)-4-[(2S)-2-amino-3-methylbutanoyl]thiomorpholin-3-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 70649530) has the molecular formula C38H46N8O4S and a molecular weight of 710.91 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[6-[2-[4-[2-[(3R)-4-[(2S)-2-amino-3-methylbutanoyl]thiomorpholin-3-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[6-[2-[4-[2-[(3R)-4-[(2S)-2-amino-3-methylbutanoyl]thiomorpholin-3-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 70649530
• Molecular Formula: C38H46N8O4S
• Molecular Weight: 710.91 g/mol
• Exact Mass: 710.34
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[6-[2-[4-[2-[(3R)-4-[(2S)-2-amino-3-methylbutanoyl]thiomorpholin-3-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(C#Cc3ccc(-c4cnc([C@@H]5CSCCN5C(=O)[C@@H](N)C(C)C)[nH]4)cc3)cc2[nH]1)C(C)C
• InChI: InChI=1S/C38H46N8O4S/c1-22(2)32(39)36(47)46-17-18-51-21-31(46)34-40-20-29(43-34)26-13-10-24(11-14-26)8-9-25-12-15-27-28(19-25)42-35(41-27)30-7-6-16-45(30)37(48)33(23(3)4)44-38(49)50-5/h10-15,19-20,22-23,30-33H,6-7,16-18,21,39H2,1-5H3,(H,40,43)(H,41,42)(H,44,49)/t30-,31-,32-,33-/m0/s1
• InChIKey: HJZIDRXKXNBXLC-YRCZKMHPSA-N
• XLogP: 5.00
• TPSA: 162.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	710.91
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	4
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 methyl N-[(2S)-1-[(2S)-2-[6-[2-[4-[2-[(3R)-4-[(2S)-2-amino-3-methylbutanoyl]thiomorpholin-3-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[6-[2-[4-[2-[(3R)-4-[(2S)-2-amino-3-methylbutanoyl]thiomorpholin-3-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 70649530) is methyl N-[(2S)-1-[(2S)-2-[6-[2-[4-[2-[(3R)-4-[(2S)-2-amino-3-methylbutanoyl]thiomorpholin-3-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[6-[2-[4-[2-[(3R)-4-[(2S)-2-amino-3-methylbutanoyl]thiomorpholin-3-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(C#Cc3ccc(-c4cnc([C@@H]5CSCCN5C(=O)[C@@H](N)C(C)C)[nH]4)cc3)cc2[nH]1)C(C)C.

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

The InChIKey is HJZIDRXKXNBXLC-YRCZKMHPSA-N. The full InChI is InChI=1S/C38H46N8O4S/c1-22(2)32(39)36(47)46-17-18-51-21-31(46)34-40-20-29(43-34)26-13-10-24(11-14-26)8-9-25-12-15-27-28(19-25)42-35(41-27)30-7-6-16-45(30)37(48)33(23(3)4)44-38(49)50-5/h10-15,19-20,22-23,30-33H,6-7,16-18,21,39H2,1-5H3,(H,40,43)(H,41,42)(H,44,49)/t30-,31-,32-,33-/m0/s1.

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

methyl N-[(2S)-1-[(2S)-2-[6-[2-[4-[2-[(3R)-4-[(2S)-2-amino-3-methylbutanoyl]thiomorpholin-3-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 710.91 g/mol, XLogP of 5.00, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[6-[2-[4-[2-[(3R)-4-[(2S)-2-amino-3-methylbutanoyl]thiomorpholin-3-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 70649530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).