methyl N-[(2R)-1-[(2R)-2-[5-[6-[2-[(2R)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[3,2-b]thiophen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C34H44N8O6S2 — CID 171350683

About methyl N-[(2R)-1-[(2R)-2-[5-[6-[2-[(2R)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[3,2-b]thiophen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2R)-1-[(2R)-2-[5-[6-[2-[(2R)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[3,2-b]thiophen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 171350683) has the molecular formula C34H44N8O6S2 and a molecular weight of 724.91 g/mol. Its IUPAC name is methyl N-[(2R)-1-[(2R)-2-[5-[6-[2-[(2R)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[3,2-b]thiophen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2R)-1-[(2R)-2-[5-[6-[2-[(2R)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[3,2-b]thiophen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 171350683
• Molecular Formula: C34H44N8O6S2
• Molecular Weight: 724.91 g/mol
• Exact Mass: 724.28
• IUPAC Name: methyl N-[(2R)-1-[(2R)-2-[5-[6-[2-[(2R)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[3,2-b]thiophen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@@H](C(=O)N1CCC[C@@H]1c1ncc(-c2csc3c(-c4cnc([C@H]5CCCN5C(=O)[C@H](NC(=O)OC)C(C)C)[nH]4)csc23)[nH]1)C(C)C
• InChI: InChI=1S/C34H44N8O6S2/c1-17(2)25(39-33(45)47-5)31(43)41-11-7-9-23(41)29-35-13-21(37-29)19-15-49-28-20(16-50-27(19)28)22-14-36-30(38-22)24-10-8-12-42(24)32(44)26(18(3)4)40-34(46)48-6/h13-18,23-26H,7-12H2,1-6H3,(H,35,37)(H,36,38)(H,39,45)(H,40,46)/t23-,24-,25-,26-/m1/s1
• InChIKey: XJPXRAUIIFQVLM-VEYUFSJPSA-N
• XLogP: 5.83
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.91
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of methyl N-[(2R)-1-[(2R)-2-[5-[6-[2-[(2R)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[3,2-b]thiophen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 171350683) is methyl N-[(2R)-1-[(2R)-2-[5-[6-[2-[(2R)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[3,2-b]thiophen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for methyl N-[(2R)-1-[(2R)-2-[5-[6-[2-[(2R)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[3,2-b]thiophen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@@H](C(=O)N1CCC[C@@H]1c1ncc(-c2csc3c(-c4cnc([C@H]5CCCN5C(=O)[C@H](NC(=O)OC)C(C)C)[nH]4)csc23)[nH]1)C(C)C.

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

The InChIKey is XJPXRAUIIFQVLM-VEYUFSJPSA-N. The full InChI is InChI=1S/C34H44N8O6S2/c1-17(2)25(39-33(45)47-5)31(43)41-11-7-9-23(41)29-35-13-21(37-29)19-15-49-28-20(16-50-27(19)28)22-14-36-30(38-22)24-10-8-12-42(24)32(44)26(18(3)4)40-34(46)48-6/h13-18,23-26H,7-12H2,1-6H3,(H,35,37)(H,36,38)(H,39,45)(H,40,46)/t23-,24-,25-,26-/m1/s1.

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

methyl N-[(2R)-1-[(2R)-2-[5-[6-[2-[(2R)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[3,2-b]thiophen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 724.91 g/mol, XLogP of 5.83, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2R)-1-[(2R)-2-[5-[6-[2-[(2R)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[3,2-b]thiophen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 171350683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).