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

C44H50N8O6S2 — CID 58310182

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

methyl N-[(2S)-1-[2-[6-[3-[4-[2-[1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]thiophen-6-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 58310182) has the molecular formula C44H50N8O6S2 and a molecular weight of 851.07 g/mol. Its IUPAC name is methyl N-[(2S)-1-[2-[6-[3-[4-[2-[1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]thiophen-6-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[2-[6-[3-[4-[2-[1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]thiophen-6-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 58310182
• Molecular Formula: C44H50N8O6S2
• Molecular Weight: 851.07 g/mol
• Exact Mass: 850.33
• IUPAC Name: methyl N-[(2S)-1-[2-[6-[3-[4-[2-[1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]thiophen-6-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCCC1c1nc2ccc(-c3csc4c(-c5ccc(-c6cnc(C7CCCN7C(=O)[C@@H](NC(=O)CO)C(C)C)[nH]6)cc5)csc34)cc2[nH]1)C(C)C
• InChI: InChI=1S/C44H50N8O6S2/c1-23(2)36(49-35(54)20-53)42(55)51-16-6-8-33(51)40-45-19-32(48-40)26-12-10-25(11-13-26)28-21-59-39-29(22-60-38(28)39)27-14-15-30-31(18-27)47-41(46-30)34-9-7-17-52(34)43(56)37(24(3)4)50-44(57)58-5/h10-15,18-19,21-24,33-34,36-37,53H,6-9,16-17,20H2,1-5H3,(H,45,48)(H,46,47)(H,49,54)(H,50,57)/t33?,34?,36-,37-/m0/s1
• InChIKey: RJAHTVXNWIEBTB-VARGTYSTSA-N
• XLogP: 7.40
• TPSA: 185.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.07
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of methyl N-[(2S)-1-[2-[6-[3-[4-[2-[1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]thiophen-6-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 58310182) is methyl N-[(2S)-1-[2-[6-[3-[4-[2-[1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]thiophen-6-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for methyl N-[(2S)-1-[2-[6-[3-[4-[2-[1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]thiophen-6-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCCC1c1nc2ccc(-c3csc4c(-c5ccc(-c6cnc(C7CCCN7C(=O)[C@@H](NC(=O)CO)C(C)C)[nH]6)cc5)csc34)cc2[nH]1)C(C)C.

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

The InChIKey is RJAHTVXNWIEBTB-VARGTYSTSA-N. The full InChI is InChI=1S/C44H50N8O6S2/c1-23(2)36(49-35(54)20-53)42(55)51-16-6-8-33(51)40-45-19-32(48-40)26-12-10-25(11-13-26)28-21-59-39-29(22-60-38(28)39)27-14-15-30-31(18-27)47-41(46-30)34-9-7-17-52(34)43(56)37(24(3)4)50-44(57)58-5/h10-15,18-19,21-24,33-34,36-37,53H,6-9,16-17,20H2,1-5H3,(H,45,48)(H,46,47)(H,49,54)(H,50,57)/t33?,34?,36-,37-/m0/s1.

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

methyl N-[(2S)-1-[2-[6-[3-[4-[2-[1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]thiophen-6-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 851.07 g/mol, XLogP of 7.40, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[2-[6-[3-[4-[2-[1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]thiophen-6-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 58310182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).