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

C42H52N8O6S2 — CID 53497131

About methyl N-[(2S)-1-[(2S,4S)-2-[5-[5-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thiophen-2-yl]-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-[5-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thiophen-2-yl]-1H-thieno[2,3-d]imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 53497131) has the molecular formula C42H52N8O6S2 and a molecular weight of 829.06 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S,4S)-2-[5-[5-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thiophen-2-yl]-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-[5-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thiophen-2-yl]-1H-thieno[2,3-d]imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 53497131
• Molecular Formula: C42H52N8O6S2
• Molecular Weight: 829.06 g/mol
• Exact Mass: 828.35
• IUPAC Name: methyl N-[(2S)-1-[(2S,4S)-2-[5-[5-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thiophen-2-yl]-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]1c1ncc(-c2ccc(-c3ccc(-c4cc5[nH]c([C@@H]6C[C@H](C)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)nc5s4)s3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C42H52N8O6S2/c1-21(2)34(46-41(53)55-7)39(51)49-19-23(5)15-29(49)36-43-18-28(45-36)25-9-11-26(12-10-25)31-13-14-32(57-31)33-17-27-38(58-33)48-37(44-27)30-16-24(6)20-50(30)40(52)35(22(3)4)47-42(54)56-8/h9-14,17-18,21-24,29-30,34-35H,15-16,19-20H2,1-8H3,(H,43,45)(H,44,48)(H,46,53)(H,47,54)/t23-,24-,29-,30-,34-,35-/m0/s1
• InChIKey: YCBGAHFPRWRCEG-VDNLBMKXSA-N
• XLogP: 7.99
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	829.06
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S,4S)-2-[5-[5-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thiophen-2-yl]-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-[5-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thiophen-2-yl]-1H-thieno[2,3-d]imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 53497131) is methyl N-[(2S)-1-[(2S,4S)-2-[5-[5-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thiophen-2-yl]-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-[5-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thiophen-2-yl]-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-[5-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thiophen-2-yl]-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]1c1ncc(-c2ccc(-c3ccc(-c4cc5[nH]c([C@@H]6C[C@H](C)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)nc5s4)s3)cc2)[nH]1)C(C)C.

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

The InChIKey is YCBGAHFPRWRCEG-VDNLBMKXSA-N. The full InChI is InChI=1S/C42H52N8O6S2/c1-21(2)34(46-41(53)55-7)39(51)49-19-23(5)15-29(49)36-43-18-28(45-36)25-9-11-26(12-10-25)31-13-14-32(57-31)33-17-27-38(58-33)48-37(44-27)30-16-24(6)20-50(30)40(52)35(22(3)4)47-42(54)56-8/h9-14,17-18,21-24,29-30,34-35H,15-16,19-20H2,1-8H3,(H,43,45)(H,44,48)(H,46,53)(H,47,54)/t23-,24-,29-,30-,34-,35-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S,4S)-2-[5-[5-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thiophen-2-yl]-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-[5-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thiophen-2-yl]-1H-thieno[2,3-d]imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 829.06 g/mol, XLogP of 7.99, 11 rotatable bonds, 4 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-[5-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thiophen-2-yl]-1H-thieno[2,3-d]imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 53497131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).