methyl N-[(2S)-1-[(2S,4S)-2-[5-[2-fluoro-4-[2-[(2R,4R)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1H-thieno[2,3-d]imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C38H49FN8O6S — CID 53496078

About methyl N-[(2S)-1-[(2S,4S)-2-[5-[2-fluoro-4-[2-[(2R,4R)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1H-thieno[2,3-d]imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S,4S)-2-[5-[2-fluoro-4-[2-[(2R,4R)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1H-thieno[2,3-d]imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 53496078) has the molecular formula C38H49FN8O6S and a molecular weight of 764.92 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S,4S)-2-[5-[2-fluoro-4-[2-[(2R,4R)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1H-thieno[2,3-d]imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S,4S)-2-[5-[2-fluoro-4-[2-[(2R,4R)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1H-thieno[2,3-d]imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 53496078
• Molecular Formula: C38H49FN8O6S
• Molecular Weight: 764.92 g/mol
• Exact Mass: 764.35
• IUPAC Name: methyl N-[(2S)-1-[(2S,4S)-2-[5-[2-fluoro-4-[2-[(2R,4R)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1H-thieno[2,3-d]imidazol-2-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]1c1nc2sc(-c3ccc(-c4cnc([C@H]5C[C@@H](C)CN5C(=O)[C@H](NC(=O)OC)C(C)C)[nH]4)cc3F)cc2[nH]1)C(C)C
• InChI: InChI=1S/C38H49FN8O6S/c1-18(2)30(43-37(50)52-7)35(48)46-16-20(5)11-27(46)32-40-15-26(42-32)22-9-10-23(24(39)13-22)29-14-25-34(54-29)45-33(41-25)28-12-21(6)17-47(28)36(49)31(19(3)4)44-38(51)53-8/h9-10,13-15,18-21,27-28,30-31H,11-12,16-17H2,1-8H3,(H,40,42)(H,41,45)(H,43,50)(H,44,51)/t20-,21+,27-,28+,30-,31+/m1/s1
• InChIKey: IVASVCNWANVDSR-ZBIQQRLXSA-N
• XLogP: 6.40
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.92
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of methyl N-[(2S)-1-[(2S,4S)-2-[5-[2-fluoro-4-[2-[(2R,4R)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1H-thieno[2,3-d]imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 53496078) is methyl N-[(2S)-1-[(2S,4S)-2-[5-[2-fluoro-4-[2-[(2R,4R)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1H-thieno[2,3-d]imidazol-2-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-[5-[2-fluoro-4-[2-[(2R,4R)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1H-thieno[2,3-d]imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S,4S)-2-[5-[2-fluoro-4-[2-[(2R,4R)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1H-thieno[2,3-d]imidazol-2-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]1c1nc2sc(-c3ccc(-c4cnc([C@H]5C[C@@H](C)CN5C(=O)[C@H](NC(=O)OC)C(C)C)[nH]4)cc3F)cc2[nH]1)C(C)C.

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

The InChIKey is IVASVCNWANVDSR-ZBIQQRLXSA-N. The full InChI is InChI=1S/C38H49FN8O6S/c1-18(2)30(43-37(50)52-7)35(48)46-16-20(5)11-27(46)32-40-15-26(42-32)22-9-10-23(24(39)13-22)29-14-25-34(54-29)45-33(41-25)28-12-21(6)17-47(28)36(49)31(19(3)4)44-38(51)53-8/h9-10,13-15,18-21,27-28,30-31H,11-12,16-17H2,1-8H3,(H,40,42)(H,41,45)(H,43,50)(H,44,51)/t20-,21+,27-,28+,30-,31+/m1/s1.

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

methyl N-[(2S)-1-[(2S,4S)-2-[5-[2-fluoro-4-[2-[(2R,4R)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1H-thieno[2,3-d]imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 764.92 g/mol, XLogP of 6.40, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S,4S)-2-[5-[2-fluoro-4-[2-[(2R,4R)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1H-thieno[2,3-d]imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 53496078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).