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

C41H52N8O6S — CID 89467279

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

methyl N-[(2S)-1-[(2S)-2-[6-[4-[2-[2-[(4R)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,1-dimethyl-1,3-thiazolidin-4-yl]-1H-imidazol-5-yl]ethynyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 89467279) has the molecular formula C41H52N8O6S and a molecular weight of 784.98 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[6-[4-[2-[2-[(4R)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,1-dimethyl-1,3-thiazolidin-4-yl]-1H-imidazol-5-yl]ethynyl]phenyl]-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-[4-[2-[2-[(4R)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,1-dimethyl-1,3-thiazolidin-4-yl]-1H-imidazol-5-yl]ethynyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 89467279
• Molecular Formula: C41H52N8O6S
• Molecular Weight: 784.98 g/mol
• Exact Mass: 784.37
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[6-[4-[2-[2-[(4R)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,1-dimethyl-1,3-thiazolidin-4-yl]-1H-imidazol-5-yl]ethynyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CS(C)(C)C[C@H]1c1ncc(C#Cc2ccc(-c3ccc4nc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c4c3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C41H52N8O6S/c1-24(2)34(46-40(52)54-5)38(50)48-19-9-10-32(48)37-44-30-18-16-28(20-31(30)45-37)27-14-11-26(12-15-27)13-17-29-21-42-36(43-29)33-22-56(7,8)23-49(33)39(51)35(25(3)4)47-41(53)55-6/h11-12,14-16,18,20-21,24-25,32-35H,9-10,19,22-23H2,1-8H3,(H,42,43)(H,44,45)(H,46,52)(H,47,53)/t32-,33-,34-,35-/m0/s1
• InChIKey: QVZFGHIIRWCARY-BBACVFHCSA-N
• XLogP: 5.68
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.98
LogP ≤ 5	5.68
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-[4-[2-[2-[(4R)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,1-dimethyl-1,3-thiazolidin-4-yl]-1H-imidazol-5-yl]ethynyl]phenyl]-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-[4-[2-[2-[(4R)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,1-dimethyl-1,3-thiazolidin-4-yl]-1H-imidazol-5-yl]ethynyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 89467279) is methyl N-[(2S)-1-[(2S)-2-[6-[4-[2-[2-[(4R)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,1-dimethyl-1,3-thiazolidin-4-yl]-1H-imidazol-5-yl]ethynyl]phenyl]-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-[4-[2-[2-[(4R)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,1-dimethyl-1,3-thiazolidin-4-yl]-1H-imidazol-5-yl]ethynyl]phenyl]-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-[4-[2-[2-[(4R)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,1-dimethyl-1,3-thiazolidin-4-yl]-1H-imidazol-5-yl]ethynyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CS(C)(C)C[C@H]1c1ncc(C#Cc2ccc(-c3ccc4nc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c4c3)cc2)[nH]1)C(C)C.

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

The InChIKey is QVZFGHIIRWCARY-BBACVFHCSA-N. The full InChI is InChI=1S/C41H52N8O6S/c1-24(2)34(46-40(52)54-5)38(50)48-19-9-10-32(48)37-44-30-18-16-28(20-31(30)45-37)27-14-11-26(12-15-27)13-17-29-21-42-36(43-29)33-22-56(7,8)23-49(33)39(51)35(25(3)4)47-41(53)55-6/h11-12,14-16,18,20-21,24-25,32-35H,9-10,19,22-23H2,1-8H3,(H,42,43)(H,44,45)(H,46,52)(H,47,53)/t32-,33-,34-,35-/m0/s1.

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

methyl N-[(2S)-1-[(2S)-2-[6-[4-[2-[2-[(4R)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,1-dimethyl-1,3-thiazolidin-4-yl]-1H-imidazol-5-yl]ethynyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 784.98 g/mol, XLogP of 5.68, 9 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-[4-[2-[2-[(4R)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,1-dimethyl-1,3-thiazolidin-4-yl]-1H-imidazol-5-yl]ethynyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 89467279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).