methyl N-[2-[2-[5-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-phenylsulfanylphenyl]buta-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C47H48N8O6S — CID 126647033

About methyl N-[2-[2-[5-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-phenylsulfanylphenyl]buta-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

methyl N-[2-[2-[5-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-phenylsulfanylphenyl]buta-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 126647033) has the molecular formula C47H48N8O6S and a molecular weight of 853.02 g/mol. Its IUPAC name is methyl N-[2-[2-[5-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-phenylsulfanylphenyl]buta-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[2-[5-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-phenylsulfanylphenyl]buta-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 126647033
• Molecular Formula: C47H48N8O6S
• Molecular Weight: 853.02 g/mol
• Exact Mass: 852.34
• IUPAC Name: methyl N-[2-[2-[5-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-phenylsulfanylphenyl]buta-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCCC1c1ncc(C#CC#Cc2ccc(-c3cnc(C4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)cc2Sc2ccccc2)[nH]1)c1ccccc1
• InChI: InChI=1S/C47H48N8O6S/c1-30(2)40(52-46(58)60-3)44(56)54-25-14-22-38(54)43-49-29-36(51-43)33-24-23-31(39(27-33)62-35-19-9-6-10-20-35)15-11-12-18-34-28-48-42(50-34)37-21-13-26-55(37)45(57)41(53-47(59)61-4)32-16-7-5-8-17-32/h5-10,16-17,19-20,23-24,27-30,37-38,40-41H,13-14,21-22,25-26H2,1-4H3,(H,48,50)(H,49,51)(H,52,58)(H,53,59)/t37?,38?,40-,41?/m0/s1
• InChIKey: WGWSWZVWWJLMRX-XXEQEMIMSA-N
• XLogP: 7.16
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	853.02
LogP ≤ 5	7.16
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-[2-[2-[5-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-phenylsulfanylphenyl]buta-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The IUPAC name of methyl N-[2-[2-[5-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-phenylsulfanylphenyl]buta-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 126647033) is methyl N-[2-[2-[5-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-phenylsulfanylphenyl]buta-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

What is the SMILES notation for methyl N-[2-[2-[5-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-phenylsulfanylphenyl]buta-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The canonical SMILES for methyl N-[2-[2-[5-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-phenylsulfanylphenyl]buta-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is COC(=O)NC(C(=O)N1CCCC1c1ncc(C#CC#Cc2ccc(-c3cnc(C4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)cc2Sc2ccccc2)[nH]1)c1ccccc1.

What is the InChIKey of methyl N-[2-[2-[5-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-phenylsulfanylphenyl]buta-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The InChIKey is WGWSWZVWWJLMRX-XXEQEMIMSA-N. The full InChI is InChI=1S/C47H48N8O6S/c1-30(2)40(52-46(58)60-3)44(56)54-25-14-22-38(54)43-49-29-36(51-43)33-24-23-31(39(27-33)62-35-19-9-6-10-20-35)15-11-12-18-34-28-48-42(50-34)37-21-13-26-55(37)45(57)41(53-47(59)61-4)32-16-7-5-8-17-32/h5-10,16-17,19-20,23-24,27-30,37-38,40-41H,13-14,21-22,25-26H2,1-4H3,(H,48,50)(H,49,51)(H,52,58)(H,53,59)/t37?,38?,40-,41?/m0/s1.

What are the key properties of methyl N-[2-[2-[5-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-phenylsulfanylphenyl]buta-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

methyl N-[2-[2-[5-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-phenylsulfanylphenyl]buta-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 853.02 g/mol, XLogP of 7.16, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[2-[5-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-phenylsulfanylphenyl]buta-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 126647033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).