methyl N-[(2S)-1-[(2S,4S)-2-[2-[4-[4-[5-iodo-2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-6H-thieno[3,2-b]pyrrol-5-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C45H54IN7O6S — CID 157318485

About methyl N-[(2S)-1-[(2S,4S)-2-[2-[4-[4-[5-iodo-2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-6H-thieno[3,2-b]pyrrol-5-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S,4S)-2-[2-[4-[4-[5-iodo-2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-6H-thieno[3,2-b]pyrrol-5-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 157318485) has the molecular formula C45H54IN7O6S and a molecular weight of 947.94 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S,4S)-2-[2-[4-[4-[5-iodo-2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-6H-thieno[3,2-b]pyrrol-5-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S,4S)-2-[2-[4-[4-[5-iodo-2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-6H-thieno[3,2-b]pyrrol-5-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 157318485
• Molecular Formula: C45H54IN7O6S
• Molecular Weight: 947.94 g/mol
• Exact Mass: 947.29
• IUPAC Name: methyl N-[(2S)-1-[(2S,4S)-2-[2-[4-[4-[5-iodo-2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-6H-thieno[3,2-b]pyrrol-5-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H]1C1=Nc2cc(-c3ccc(-c4ccc(-c5nc([C@@H]6C[C@H](C)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5I)cc4)cc3)sc2C1)C(C)C
• InChI: InChI=1S/C45H54IN7O6S/c1-23(2)37(49-44(56)58-7)42(54)52-21-25(5)17-33(52)31-19-36-32(47-31)20-35(60-36)29-13-9-27(10-14-29)28-11-15-30(16-12-28)39-40(46)51-41(48-39)34-18-26(6)22-53(34)43(55)38(24(3)4)50-45(57)59-8/h9-16,20,23-26,33-34,37-38H,17-19,21-22H2,1-8H3,(H,48,51)(H,49,56)(H,50,57)/t25-,26-,33-,34-,37-,38-/m0/s1
• InChIKey: BDWRMPDLDDECTM-SRNRRFKASA-N
• XLogP: 8.61
• TPSA: 158.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	947.94
LogP ≤ 5	8.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S,4S)-2-[2-[4-[4-[5-iodo-2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-6H-thieno[3,2-b]pyrrol-5-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S,4S)-2-[2-[4-[4-[5-iodo-2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-6H-thieno[3,2-b]pyrrol-5-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 157318485) is methyl N-[(2S)-1-[(2S,4S)-2-[2-[4-[4-[5-iodo-2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-6H-thieno[3,2-b]pyrrol-5-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S,4S)-2-[2-[4-[4-[5-iodo-2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-6H-thieno[3,2-b]pyrrol-5-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S,4S)-2-[2-[4-[4-[5-iodo-2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-6H-thieno[3,2-b]pyrrol-5-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H]1C1=Nc2cc(-c3ccc(-c4ccc(-c5nc([C@@H]6C[C@H](C)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5I)cc4)cc3)sc2C1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S,4S)-2-[2-[4-[4-[5-iodo-2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-6H-thieno[3,2-b]pyrrol-5-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is BDWRMPDLDDECTM-SRNRRFKASA-N. The full InChI is InChI=1S/C45H54IN7O6S/c1-23(2)37(49-44(56)58-7)42(54)52-21-25(5)17-33(52)31-19-36-32(47-31)20-35(60-36)29-13-9-27(10-14-29)28-11-15-30(16-12-28)39-40(46)51-41(48-39)34-18-26(6)22-53(34)43(55)38(24(3)4)50-45(57)59-8/h9-16,20,23-26,33-34,37-38H,17-19,21-22H2,1-8H3,(H,48,51)(H,49,56)(H,50,57)/t25-,26-,33-,34-,37-,38-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S,4S)-2-[2-[4-[4-[5-iodo-2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-6H-thieno[3,2-b]pyrrol-5-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S,4S)-2-[2-[4-[4-[5-iodo-2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-6H-thieno[3,2-b]pyrrol-5-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 947.94 g/mol, XLogP of 8.61, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S,4S)-2-[2-[4-[4-[5-iodo-2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-6H-thieno[3,2-b]pyrrol-5-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 157318485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).