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

C33H38ClN7O3S2 — CID 131730188

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

methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[3,2-b]thiophen-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;hydrochloride (PubChem CID 131730188) has the molecular formula C33H38ClN7O3S2 and a molecular weight of 680.30 g/mol. Its IUPAC name is methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[3,2-b]thiophen-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;hydrochloride.

Molecular Properties

• Compound Name: methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[3,2-b]thiophen-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;hydrochloride
• PubChem CID: 131730188
• Molecular Formula: C33H38ClN7O3S2
• Molecular Weight: 680.30 g/mol
• Exact Mass: 679.22
• IUPAC Name: methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[3,2-b]thiophen-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;hydrochloride
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3csc4c(-c5cnc([C@@H]6CCCN6)[nH]5)csc34)cc2)[nH]1)C(C)C.Cl
• InChI: InChI=1S/C33H37N7O3S2.ClH/c1-18(2)27(39-33(42)43-3)32(41)40-13-5-7-26(40)31-36-14-24(37-31)20-10-8-19(9-11-20)21-16-44-29-22(17-45-28(21)29)25-15-35-30(38-25)23-6-4-12-34-23;/h8-11,14-18,23,26-27,34H,4-7,12-13H2,1-3H3,(H,35,38)(H,36,37)(H,39,42);1H/t23-,26-,27-;/m0./s1
• InChIKey: LNQHEKVQAPBNTH-FBMCNNFUSA-N
• XLogP: 7.30
• TPSA: 128.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.30
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[3,2-b]thiophen-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;hydrochloride (CID 131730188) is methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[3,2-b]thiophen-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;hydrochloride.

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

The canonical SMILES for methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[3,2-b]thiophen-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;hydrochloride is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3csc4c(-c5cnc([C@@H]6CCCN6)[nH]5)csc34)cc2)[nH]1)C(C)C.Cl.

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

The InChIKey is LNQHEKVQAPBNTH-FBMCNNFUSA-N. The full InChI is InChI=1S/C33H37N7O3S2.ClH/c1-18(2)27(39-33(42)43-3)32(41)40-13-5-7-26(40)31-36-14-24(37-31)20-10-8-19(9-11-20)21-16-44-29-22(17-45-28(21)29)25-15-35-30(38-25)23-6-4-12-34-23;/h8-11,14-18,23,26-27,34H,4-7,12-13H2,1-3H3,(H,35,38)(H,36,37)(H,39,42);1H/t23-,26-,27-;/m0./s1.

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

methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[3,2-b]thiophen-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;hydrochloride has a molecular weight of 680.30 g/mol, XLogP of 7.30, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[3,2-b]thiophen-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;hydrochloride is sourced from PubChem (CID 131730188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).