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

C45H52N8O5S2 — CID 58310279

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

2-hydroxy-N-[(2S)-1-[2-[5-[4-[6-[2-[1-[(2S)-2-(1-methoxyethenylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-benzimidazol-4-yl]thieno[3,2-b]thiophen-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide (PubChem CID 58310279) has the molecular formula C45H52N8O5S2 and a molecular weight of 849.10 g/mol. Its IUPAC name is 2-hydroxy-N-[(2S)-1-[2-[5-[4-[6-[2-[1-[(2S)-2-(1-methoxyethenylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-benzimidazol-4-yl]thieno[3,2-b]thiophen-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-hydroxy-N-[(2S)-1-[2-[5-[4-[6-[2-[1-[(2S)-2-(1-methoxyethenylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-benzimidazol-4-yl]thieno[3,2-b]thiophen-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide
• PubChem CID: 58310279
• Molecular Formula: C45H52N8O5S2
• Molecular Weight: 849.10 g/mol
• Exact Mass: 848.35
• IUPAC Name: 2-hydroxy-N-[(2S)-1-[2-[5-[4-[6-[2-[1-[(2S)-2-(1-methoxyethenylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-benzimidazol-4-yl]thieno[3,2-b]thiophen-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide
• SMILES: C=C(N[C@H](C(=O)N1CCCC1c1nc2c(-c3csc4c(-c5ccc(-c6cnc(C7CCCN7C(=O)[C@@H](NC(=O)CO)C(C)C)[nH]6)cc5)csc34)cccc2[nH]1)C(C)C)OC
• InChI: InChI=1S/C45H52N8O5S2/c1-24(2)37(47-26(5)58-6)44(56)53-19-9-13-35(53)43-48-32-11-7-10-29(39(32)51-43)31-23-60-40-30(22-59-41(31)40)27-14-16-28(17-15-27)33-20-46-42(49-33)34-12-8-18-52(34)45(57)38(25(3)4)50-36(55)21-54/h7,10-11,14-17,20,22-25,34-35,37-38,47,54H,5,8-9,12-13,18-19,21H2,1-4,6H3,(H,46,49)(H,48,51)(H,50,55)/t34?,35?,37-,38-/m0/s1
• InChIKey: GJDQGNCXLGVYLL-HEMJAJKESA-N
• XLogP: 7.76
• TPSA: 168.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	849.10
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-hydroxy-N-[(2S)-1-[2-[5-[4-[6-[2-[1-[(2S)-2-(1-methoxyethenylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-benzimidazol-4-yl]thieno[3,2-b]thiophen-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide (CID 58310279) is 2-hydroxy-N-[(2S)-1-[2-[5-[4-[6-[2-[1-[(2S)-2-(1-methoxyethenylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-benzimidazol-4-yl]thieno[3,2-b]thiophen-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide.

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

The canonical SMILES for 2-hydroxy-N-[(2S)-1-[2-[5-[4-[6-[2-[1-[(2S)-2-(1-methoxyethenylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-benzimidazol-4-yl]thieno[3,2-b]thiophen-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide is C=C(N[C@H](C(=O)N1CCCC1c1nc2c(-c3csc4c(-c5ccc(-c6cnc(C7CCCN7C(=O)[C@@H](NC(=O)CO)C(C)C)[nH]6)cc5)csc34)cccc2[nH]1)C(C)C)OC.

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

The InChIKey is GJDQGNCXLGVYLL-HEMJAJKESA-N. The full InChI is InChI=1S/C45H52N8O5S2/c1-24(2)37(47-26(5)58-6)44(56)53-19-9-13-35(53)43-48-32-11-7-10-29(39(32)51-43)31-23-60-40-30(22-59-41(31)40)27-14-16-28(17-15-27)33-20-46-42(49-33)34-12-8-18-52(34)45(57)38(25(3)4)50-36(55)21-54/h7,10-11,14-17,20,22-25,34-35,37-38,47,54H,5,8-9,12-13,18-19,21H2,1-4,6H3,(H,46,49)(H,48,51)(H,50,55)/t34?,35?,37-,38-/m0/s1.

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

2-hydroxy-N-[(2S)-1-[2-[5-[4-[6-[2-[1-[(2S)-2-(1-methoxyethenylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-benzimidazol-4-yl]thieno[3,2-b]thiophen-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide has a molecular weight of 849.10 g/mol, XLogP of 7.76, 14 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-N-[(2S)-1-[2-[5-[4-[6-[2-[1-[(2S)-2-(1-methoxyethenylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-benzimidazol-4-yl]thieno[3,2-b]thiophen-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide is sourced from PubChem (CID 58310279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).