N-[(2S)-1-[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]-3-methyl-1-oxobutan-2-yl]-2-hydroxyacetamide

C41H49N7O5S2 — CID 58310044

About N-[(2S)-1-[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]-3-methyl-1-oxobutan-2-yl]-2-hydroxyacetamide

N-[(2S)-1-[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]-3-methyl-1-oxobutan-2-yl]-2-hydroxyacetamide (PubChem CID 58310044) has the molecular formula C41H49N7O5S2 and a molecular weight of 784.02 g/mol. Its IUPAC name is N-[(2S)-1-[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]-3-methyl-1-oxobutan-2-yl]-2-hydroxyacetamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[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]-3-methyl-1-oxobutan-2-yl]-2-hydroxyacetamide
• PubChem CID: 58310044
• Molecular Formula: C41H49N7O5S2
• Molecular Weight: 784.02 g/mol
• Exact Mass: 783.32
• IUPAC Name: N-[(2S)-1-[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]-3-methyl-1-oxobutan-2-yl]-2-hydroxyacetamide
• SMILES: CC(=O)N[C@H](C(=O)N1CCCC1C1=NC=C(c2csc3c(-c4ccc(-c5cnc(C6CCCN6C(=O)[C@@H](NC(=O)CO)C(C)C)[nH]5)cc4)csc23)C1)C(C)C
• InChI: InChI=1S/C41H49N7O5S2/c1-22(2)35(44-24(5)50)40(52)47-14-6-8-32(47)30-16-27(17-42-30)29-21-55-37-28(20-54-38(29)37)25-10-12-26(13-11-25)31-18-43-39(45-31)33-9-7-15-48(33)41(53)36(23(3)4)46-34(51)19-49/h10-13,17-18,20-23,32-33,35-36,49H,6-9,14-16,19H2,1-5H3,(H,43,45)(H,44,50)(H,46,51)/t32?,33?,35-,36-/m0/s1
• InChIKey: FESJTGRXEKVFMR-LCCXZTGISA-N
• XLogP: 6.15
• TPSA: 160.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.02
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[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]-3-methyl-1-oxobutan-2-yl]-2-hydroxyacetamide?

The IUPAC name of N-[(2S)-1-[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]-3-methyl-1-oxobutan-2-yl]-2-hydroxyacetamide (CID 58310044) is N-[(2S)-1-[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]-3-methyl-1-oxobutan-2-yl]-2-hydroxyacetamide.

What is the SMILES notation for N-[(2S)-1-[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]-3-methyl-1-oxobutan-2-yl]-2-hydroxyacetamide?

The canonical SMILES for N-[(2S)-1-[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]-3-methyl-1-oxobutan-2-yl]-2-hydroxyacetamide is CC(=O)N[C@H](C(=O)N1CCCC1C1=NC=C(c2csc3c(-c4ccc(-c5cnc(C6CCCN6C(=O)[C@@H](NC(=O)CO)C(C)C)[nH]5)cc4)csc23)C1)C(C)C.

What is the InChIKey of N-[(2S)-1-[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]-3-methyl-1-oxobutan-2-yl]-2-hydroxyacetamide?

The InChIKey is FESJTGRXEKVFMR-LCCXZTGISA-N. The full InChI is InChI=1S/C41H49N7O5S2/c1-22(2)35(44-24(5)50)40(52)47-14-6-8-32(47)30-16-27(17-42-30)29-21-55-37-28(20-54-38(29)37)25-10-12-26(13-11-25)31-18-43-39(45-31)33-9-7-15-48(33)41(53)36(23(3)4)46-34(51)19-49/h10-13,17-18,20-23,32-33,35-36,49H,6-9,14-16,19H2,1-5H3,(H,43,45)(H,44,50)(H,46,51)/t32?,33?,35-,36-/m0/s1.

What are the key properties of N-[(2S)-1-[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]-3-methyl-1-oxobutan-2-yl]-2-hydroxyacetamide?

N-[(2S)-1-[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]-3-methyl-1-oxobutan-2-yl]-2-hydroxyacetamide has a molecular weight of 784.02 g/mol, XLogP of 6.15, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[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]-3-methyl-1-oxobutan-2-yl]-2-hydroxyacetamide is sourced from PubChem (CID 58310044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).