methyl N-[(1R)-2-[2-[6-[2-[4-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]thiophen-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C47H48N8O6S2 — CID 58310346

About methyl N-[(1R)-2-[2-[6-[2-[4-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]thiophen-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

methyl N-[(1R)-2-[2-[6-[2-[4-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]thiophen-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 58310346) has the molecular formula C47H48N8O6S2 and a molecular weight of 885.09 g/mol. Its IUPAC name is methyl N-[(1R)-2-[2-[6-[2-[4-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]thiophen-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1R)-2-[2-[6-[2-[4-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]thiophen-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 58310346
• Molecular Formula: C47H48N8O6S2
• Molecular Weight: 885.09 g/mol
• Exact Mass: 884.31
• IUPAC Name: methyl N-[(1R)-2-[2-[6-[2-[4-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]thiophen-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• SMILES: COC(=O)N[C@@H](C(=O)N1CCCC1c1nc2ccc(-c3cc4sc(-c5ccc(-c6cnc([C@@H]7CCCN7C(=O)[C@@H](NC(=O)CO)C(C)C)[nH]6)cc5)cc4s3)cc2[nH]1)c1ccccc1
• InChI: InChI=1S/C47H48N8O6S2/c1-26(2)41(52-40(57)25-56)45(58)54-19-7-11-34(54)43-48-24-33(51-43)27-13-15-28(16-14-27)36-22-38-39(62-36)23-37(63-38)30-17-18-31-32(21-30)50-44(49-31)35-12-8-20-55(35)46(59)42(53-47(60)61-3)29-9-5-4-6-10-29/h4-6,9-10,13-18,21-24,26,34-35,41-42,56H,7-8,11-12,19-20,25H2,1-3H3,(H,48,51)(H,49,50)(H,52,57)(H,53,60)/t34-,35?,41-,42+/m0/s1
• InChIKey: MHOJIZAOJYGCLR-LUCZGVBKSA-N
• XLogP: 8.12
• TPSA: 185.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	885.09
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R)-2-[2-[6-[2-[4-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]thiophen-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The IUPAC name of methyl N-[(1R)-2-[2-[6-[2-[4-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]thiophen-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 58310346) is methyl N-[(1R)-2-[2-[6-[2-[4-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]thiophen-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

What is the SMILES notation for methyl N-[(1R)-2-[2-[6-[2-[4-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]thiophen-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The canonical SMILES for methyl N-[(1R)-2-[2-[6-[2-[4-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]thiophen-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is COC(=O)N[C@@H](C(=O)N1CCCC1c1nc2ccc(-c3cc4sc(-c5ccc(-c6cnc([C@@H]7CCCN7C(=O)[C@@H](NC(=O)CO)C(C)C)[nH]6)cc5)cc4s3)cc2[nH]1)c1ccccc1.

What is the InChIKey of methyl N-[(1R)-2-[2-[6-[2-[4-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]thiophen-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The InChIKey is MHOJIZAOJYGCLR-LUCZGVBKSA-N. The full InChI is InChI=1S/C47H48N8O6S2/c1-26(2)41(52-40(57)25-56)45(58)54-19-7-11-34(54)43-48-24-33(51-43)27-13-15-28(16-14-27)36-22-38-39(62-36)23-37(63-38)30-17-18-31-32(21-30)50-44(49-31)35-12-8-20-55(35)46(59)42(53-47(60)61-3)29-9-5-4-6-10-29/h4-6,9-10,13-18,21-24,26,34-35,41-42,56H,7-8,11-12,19-20,25H2,1-3H3,(H,48,51)(H,49,50)(H,52,57)(H,53,60)/t34-,35?,41-,42+/m0/s1.

What are the key properties of methyl N-[(1R)-2-[2-[6-[2-[4-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]thiophen-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

methyl N-[(1R)-2-[2-[6-[2-[4-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]thiophen-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 885.09 g/mol, XLogP of 8.12, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1R)-2-[2-[6-[2-[4-[2-[(2S)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]thiophen-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 58310346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).