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

C34H39ClN6O3S2 — CID 123167333

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

methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[3-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]thieno[3,2-b]thiophen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;hydrochloride (PubChem CID 123167333) has the molecular formula C34H39ClN6O3S2 and a molecular weight of 679.31 g/mol. Its IUPAC name is methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[3-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]thieno[3,2-b]thiophen-6-yl]-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-[3-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]thieno[3,2-b]thiophen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;hydrochloride
• PubChem CID: 123167333
• Molecular Formula: C34H39ClN6O3S2
• Molecular Weight: 679.31 g/mol
• Exact Mass: 678.22
• IUPAC Name: methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[3-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]thieno[3,2-b]thiophen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;hydrochloride
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2csc3c(-c4ccc(C5=CN=C([C@@H]6CCCN6)C5)cc4)csc23)[nH]1)C(C)C.Cl
• InChI: InChI=1S/C34H38N6O3S2.ClH/c1-19(2)29(39-34(42)43-3)33(41)40-13-5-7-28(40)32-37-16-27(38-32)24-18-45-30-23(17-44-31(24)30)21-10-8-20(9-11-21)22-14-26(36-15-22)25-6-4-12-35-25;/h8-11,15-19,25,28-29,35H,4-7,12-14H2,1-3H3,(H,37,38)(H,39,42);1H/t25-,28-,29-;/m0./s1
• InChIKey: AATNWGKCOKAVHM-SJJWEBCOSA-N
• XLogP: 7.42
• TPSA: 111.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.31
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	3
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-[3-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]thieno[3,2-b]thiophen-6-yl]-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-[3-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]thieno[3,2-b]thiophen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;hydrochloride (CID 123167333) is methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[3-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]thieno[3,2-b]thiophen-6-yl]-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-[3-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]thieno[3,2-b]thiophen-6-yl]-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-[3-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]thieno[3,2-b]thiophen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;hydrochloride is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2csc3c(-c4ccc(C5=CN=C([C@@H]6CCCN6)C5)cc4)csc23)[nH]1)C(C)C.Cl.

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

The InChIKey is AATNWGKCOKAVHM-SJJWEBCOSA-N. The full InChI is InChI=1S/C34H38N6O3S2.ClH/c1-19(2)29(39-34(42)43-3)33(41)40-13-5-7-28(40)32-37-16-27(38-32)24-18-45-30-23(17-44-31(24)30)21-10-8-20(9-11-21)22-14-26(36-15-22)25-6-4-12-35-25;/h8-11,15-19,25,28-29,35H,4-7,12-14H2,1-3H3,(H,37,38)(H,39,42);1H/t25-,28-,29-;/m0./s1.

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

methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[3-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]thieno[3,2-b]thiophen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;hydrochloride has a molecular weight of 679.31 g/mol, XLogP of 7.42, 8 rotatable bonds, 3 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-[3-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]thieno[3,2-b]thiophen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;hydrochloride is sourced from PubChem (CID 123167333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).