N-[(2S)-1-[(2S)-2-[5-[2-[5-[2-[1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]thieno[3,2-b]thiophen-2-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-hydroxyacetamide

C37H45N7O5S2 — CID 58310126

About N-[(2S)-1-[(2S)-2-[5-[2-[5-[2-[1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]thieno[3,2-b]thiophen-2-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-hydroxyacetamide

N-[(2S)-1-[(2S)-2-[5-[2-[5-[2-[1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]thieno[3,2-b]thiophen-2-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-hydroxyacetamide (PubChem CID 58310126) has the molecular formula C37H45N7O5S2 and a molecular weight of 731.95 g/mol. Its IUPAC name is N-[(2S)-1-[(2S)-2-[5-[2-[5-[2-[1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]thieno[3,2-b]thiophen-2-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-hydroxyacetamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[(2S)-2-[5-[2-[5-[2-[1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]thieno[3,2-b]thiophen-2-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-hydroxyacetamide
• PubChem CID: 58310126
• Molecular Formula: C37H45N7O5S2
• Molecular Weight: 731.95 g/mol
• Exact Mass: 731.29
• IUPAC Name: N-[(2S)-1-[(2S)-2-[5-[2-[5-[2-[1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]thieno[3,2-b]thiophen-2-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-hydroxyacetamide
• SMILES: CC(=O)N[C@H](C(=O)N1CCCC1C1=NC=C(c2cc3sc(C#Cc4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)CO)C(C)C)[nH]4)cc3s2)C1)C(C)C
• InChI: InChI=1S/C37H45N7O5S2/c1-20(2)33(40-22(5)46)36(48)43-12-6-8-27(43)26-14-23(17-38-26)29-16-31-30(51-29)15-25(50-31)11-10-24-18-39-35(41-24)28-9-7-13-44(28)37(49)34(21(3)4)42-32(47)19-45/h15-18,20-21,27-28,33-34,45H,6-9,12-14,19H2,1-5H3,(H,39,41)(H,40,46)(H,42,47)/t27?,28-,33-,34-/m0/s1
• InChIKey: UPAIXFSMUNPKMY-UTWRGKBISA-N
• XLogP: 4.22
• TPSA: 160.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	731.95
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(2S)-2-[5-[2-[5-[2-[1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]thieno[3,2-b]thiophen-2-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-hydroxyacetamide?

The IUPAC name of N-[(2S)-1-[(2S)-2-[5-[2-[5-[2-[1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]thieno[3,2-b]thiophen-2-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-hydroxyacetamide (CID 58310126) is N-[(2S)-1-[(2S)-2-[5-[2-[5-[2-[1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]thieno[3,2-b]thiophen-2-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-hydroxyacetamide.

What is the SMILES notation for N-[(2S)-1-[(2S)-2-[5-[2-[5-[2-[1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]thieno[3,2-b]thiophen-2-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-hydroxyacetamide?

The canonical SMILES for N-[(2S)-1-[(2S)-2-[5-[2-[5-[2-[1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]thieno[3,2-b]thiophen-2-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-hydroxyacetamide is CC(=O)N[C@H](C(=O)N1CCCC1C1=NC=C(c2cc3sc(C#Cc4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)CO)C(C)C)[nH]4)cc3s2)C1)C(C)C.

What is the InChIKey of N-[(2S)-1-[(2S)-2-[5-[2-[5-[2-[1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]thieno[3,2-b]thiophen-2-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-hydroxyacetamide?

The InChIKey is UPAIXFSMUNPKMY-UTWRGKBISA-N. The full InChI is InChI=1S/C37H45N7O5S2/c1-20(2)33(40-22(5)46)36(48)43-12-6-8-27(43)26-14-23(17-38-26)29-16-31-30(51-29)15-25(50-31)11-10-24-18-39-35(41-24)28-9-7-13-44(28)37(49)34(21(3)4)42-32(47)19-45/h15-18,20-21,27-28,33-34,45H,6-9,12-14,19H2,1-5H3,(H,39,41)(H,40,46)(H,42,47)/t27?,28-,33-,34-/m0/s1.

What are the key properties of N-[(2S)-1-[(2S)-2-[5-[2-[5-[2-[1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]thieno[3,2-b]thiophen-2-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-hydroxyacetamide?

N-[(2S)-1-[(2S)-2-[5-[2-[5-[2-[1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]thieno[3,2-b]thiophen-2-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-hydroxyacetamide has a molecular weight of 731.95 g/mol, XLogP of 4.22, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(2S)-2-[5-[2-[5-[2-[1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]thieno[3,2-b]thiophen-2-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-hydroxyacetamide is sourced from PubChem (CID 58310126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).