methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[2-[(2S,4S)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]imidazo[1,2-a]pyridin-6-yl]phenyl]-1H-thieno[2,3-d]imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C42H52N8O6S — CID 53497276

About methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[2-[(2S,4S)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]imidazo[1,2-a]pyridin-6-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-[4-[2-[(2S,4S)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]imidazo[1,2-a]pyridin-6-yl]phenyl]-1H-thieno[2,3-d]imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 53497276) has the molecular formula C42H52N8O6S and a molecular weight of 797.00 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[2-[(2S,4S)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]imidazo[1,2-a]pyridin-6-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-[4-[2-[(2S,4S)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]imidazo[1,2-a]pyridin-6-yl]phenyl]-1H-thieno[2,3-d]imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 53497276
• Molecular Formula: C42H52N8O6S
• Molecular Weight: 797.00 g/mol
• Exact Mass: 796.37
• IUPAC Name: methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[2-[(2S,4S)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]imidazo[1,2-a]pyridin-6-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(-c4ccc5nc([C@@H]6C[C@H](C)CN6C(=O)[C@H](NC(=O)OC)C(C)C)cn5c4)cc3)cc2[nH]1)C(C)C
• InChI: InChI=1S/C42H52N8O6S/c1-22(2)35(45-41(53)55-7)39(51)49-18-24(5)15-31(49)30-21-48-20-28(13-14-34(48)43-30)26-9-11-27(12-10-26)33-17-29-38(57-33)47-37(44-29)32-16-25(6)19-50(32)40(52)36(23(3)4)46-42(54)56-8/h9-14,17,20-25,31-32,35-36H,15-16,18-19H2,1-8H3,(H,44,47)(H,45,53)(H,46,54)/t24-,25-,31-,32-,35+,36-/m0/s1
• InChIKey: FTELTWRSHHLIOE-HIAGHZMFSA-N
• XLogP: 7.19
• TPSA: 163.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.00
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[2-[(2S,4S)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]imidazo[1,2-a]pyridin-6-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-[4-[2-[(2S,4S)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]imidazo[1,2-a]pyridin-6-yl]phenyl]-1H-thieno[2,3-d]imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 53497276) is methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[2-[(2S,4S)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]imidazo[1,2-a]pyridin-6-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-[4-[2-[(2S,4S)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]imidazo[1,2-a]pyridin-6-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-[4-[2-[(2S,4S)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]imidazo[1,2-a]pyridin-6-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(-c4ccc5nc([C@@H]6C[C@H](C)CN6C(=O)[C@H](NC(=O)OC)C(C)C)cn5c4)cc3)cc2[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[2-[(2S,4S)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]imidazo[1,2-a]pyridin-6-yl]phenyl]-1H-thieno[2,3-d]imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is FTELTWRSHHLIOE-HIAGHZMFSA-N. The full InChI is InChI=1S/C42H52N8O6S/c1-22(2)35(45-41(53)55-7)39(51)49-18-24(5)15-31(49)30-21-48-20-28(13-14-34(48)43-30)26-9-11-27(12-10-26)33-17-29-38(57-33)47-37(44-29)32-16-25(6)19-50(32)40(52)36(23(3)4)46-42(54)56-8/h9-14,17,20-25,31-32,35-36H,15-16,18-19H2,1-8H3,(H,44,47)(H,45,53)(H,46,54)/t24-,25-,31-,32-,35+,36-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[2-[(2S,4S)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]imidazo[1,2-a]pyridin-6-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-[4-[2-[(2S,4S)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]imidazo[1,2-a]pyridin-6-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 797.00 g/mol, XLogP of 7.19, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[2-[(2S,4S)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]imidazo[1,2-a]pyridin-6-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 53497276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).