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

C43H46N8O6S2 — CID 67246543

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

methyl N-[2-[2-[5-[4-[6-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[3,2-b]thiophen-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 67246543) has the molecular formula C43H46N8O6S2 and a molecular weight of 835.03 g/mol. Its IUPAC name is methyl N-[2-[2-[5-[4-[6-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[3,2-b]thiophen-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[2-[5-[4-[6-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[3,2-b]thiophen-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 67246543
• Molecular Formula: C43H46N8O6S2
• Molecular Weight: 835.03 g/mol
• Exact Mass: 834.30
• IUPAC Name: methyl N-[2-[2-[5-[4-[6-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[3,2-b]thiophen-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc(-c3csc4c(-c5cnc(C6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)csc34)cc2)[nH]1)c1ccccc1
• InChI: InChI=1S/C43H46N8O6S2/c1-24(2)34(48-42(54)56-3)40(52)50-18-8-13-33(50)39-45-21-31(47-39)29-23-59-36-28(22-58-37(29)36)25-14-16-26(17-15-25)30-20-44-38(46-30)32-12-9-19-51(32)41(53)35(49-43(55)57-4)27-10-6-5-7-11-27/h5-7,10-11,14-17,20-24,32-35H,8-9,12-13,18-19H2,1-4H3,(H,44,46)(H,45,47)(H,48,54)(H,49,55)/t32?,33?,34-,35?/m0/s1
• InChIKey: YYFMZHZLIZUJTF-URPJYLLXSA-N
• XLogP: 8.21
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.03
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of methyl N-[2-[2-[5-[4-[6-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[3,2-b]thiophen-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 67246543) is methyl N-[2-[2-[5-[4-[6-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[3,2-b]thiophen-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

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

The canonical SMILES for methyl N-[2-[2-[5-[4-[6-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[3,2-b]thiophen-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc(-c3csc4c(-c5cnc(C6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)csc34)cc2)[nH]1)c1ccccc1.

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

The InChIKey is YYFMZHZLIZUJTF-URPJYLLXSA-N. The full InChI is InChI=1S/C43H46N8O6S2/c1-24(2)34(48-42(54)56-3)40(52)50-18-8-13-33(50)39-45-21-31(47-39)29-23-59-36-28(22-58-37(29)36)25-14-16-26(17-15-25)30-20-44-38(46-30)32-12-9-19-51(32)41(53)35(49-43(55)57-4)27-10-6-5-7-11-27/h5-7,10-11,14-17,20-24,32-35H,8-9,12-13,18-19H2,1-4H3,(H,44,46)(H,45,47)(H,48,54)(H,49,55)/t32?,33?,34-,35?/m0/s1.

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

methyl N-[2-[2-[5-[4-[6-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[3,2-b]thiophen-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 835.03 g/mol, XLogP of 8.21, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[2-[5-[4-[6-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[3,2-b]thiophen-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 67246543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).