N-[(1R)-2-[2-[5-[4-[3-[2-[1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]thieno[3,2-b]thiophen-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-2-hydroxyacetamide

C44H47N7O5S2 — CID 58310457

About N-[(1R)-2-[2-[5-[4-[3-[2-[1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]thieno[3,2-b]thiophen-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-2-hydroxyacetamide

N-[(1R)-2-[2-[5-[4-[3-[2-[1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]thieno[3,2-b]thiophen-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-2-hydroxyacetamide (PubChem CID 58310457) has the molecular formula C44H47N7O5S2 and a molecular weight of 818.04 g/mol. Its IUPAC name is N-[(1R)-2-[2-[5-[4-[3-[2-[1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]thieno[3,2-b]thiophen-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-2-hydroxyacetamide.

Molecular Properties

• Compound Name: N-[(1R)-2-[2-[5-[4-[3-[2-[1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]thieno[3,2-b]thiophen-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-2-hydroxyacetamide
• PubChem CID: 58310457
• Molecular Formula: C44H47N7O5S2
• Molecular Weight: 818.04 g/mol
• Exact Mass: 817.31
• IUPAC Name: N-[(1R)-2-[2-[5-[4-[3-[2-[1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]thieno[3,2-b]thiophen-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-2-hydroxyacetamide
• SMILES: CC(=O)N[C@H](C(=O)N1CCCC1C1=NC=C(c2csc3c(-c4ccc(-c5cnc(C6CCCN6C(=O)[C@H](NC(=O)CO)c6ccccc6)[nH]5)cc4)csc23)C1)C(C)C
• InChI: InChI=1S/C44H47N7O5S2/c1-25(2)38(47-26(3)53)43(55)50-17-7-11-35(50)33-19-30(20-45-33)32-24-58-40-31(23-57-41(32)40)27-13-15-28(16-14-27)34-21-46-42(48-34)36-12-8-18-51(36)44(56)39(49-37(54)22-52)29-9-5-4-6-10-29/h4-6,9-10,13-16,20-21,23-25,35-36,38-39,52H,7-8,11-12,17-19,22H2,1-3H3,(H,46,48)(H,47,53)(H,49,54)/t35?,36?,38-,39+/m0/s1
• InChIKey: WRPJQNPYUFERGE-ULVXQNJWSA-N
• XLogP: 6.87
• TPSA: 160.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.04
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-[2-[5-[4-[3-[2-[1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]thieno[3,2-b]thiophen-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-2-hydroxyacetamide?

The IUPAC name of N-[(1R)-2-[2-[5-[4-[3-[2-[1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]thieno[3,2-b]thiophen-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-2-hydroxyacetamide (CID 58310457) is N-[(1R)-2-[2-[5-[4-[3-[2-[1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]thieno[3,2-b]thiophen-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-2-hydroxyacetamide.

What is the SMILES notation for N-[(1R)-2-[2-[5-[4-[3-[2-[1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]thieno[3,2-b]thiophen-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-2-hydroxyacetamide?

The canonical SMILES for N-[(1R)-2-[2-[5-[4-[3-[2-[1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]thieno[3,2-b]thiophen-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-2-hydroxyacetamide is CC(=O)N[C@H](C(=O)N1CCCC1C1=NC=C(c2csc3c(-c4ccc(-c5cnc(C6CCCN6C(=O)[C@H](NC(=O)CO)c6ccccc6)[nH]5)cc4)csc23)C1)C(C)C.

What is the InChIKey of N-[(1R)-2-[2-[5-[4-[3-[2-[1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]thieno[3,2-b]thiophen-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-2-hydroxyacetamide?

The InChIKey is WRPJQNPYUFERGE-ULVXQNJWSA-N. The full InChI is InChI=1S/C44H47N7O5S2/c1-25(2)38(47-26(3)53)43(55)50-17-7-11-35(50)33-19-30(20-45-33)32-24-58-40-31(23-57-41(32)40)27-13-15-28(16-14-27)34-21-46-42(48-34)36-12-8-18-51(36)44(56)39(49-37(54)22-52)29-9-5-4-6-10-29/h4-6,9-10,13-16,20-21,23-25,35-36,38-39,52H,7-8,11-12,17-19,22H2,1-3H3,(H,46,48)(H,47,53)(H,49,54)/t35?,36?,38-,39+/m0/s1.

What are the key properties of N-[(1R)-2-[2-[5-[4-[3-[2-[1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]thieno[3,2-b]thiophen-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-2-hydroxyacetamide?

N-[(1R)-2-[2-[5-[4-[3-[2-[1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]thieno[3,2-b]thiophen-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-2-hydroxyacetamide has a molecular weight of 818.04 g/mol, XLogP of 6.87, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-2-[2-[5-[4-[3-[2-[1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]thieno[3,2-b]thiophen-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-2-hydroxyacetamide is sourced from PubChem (CID 58310457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).