N-[(2S)-1-[2-[5-[4-[3-[2-[1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-4-methylfuro[3,2-b]pyrrol-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-hydroxyacetamide

C42H52N8O6 — CID 58310364

About N-[(2S)-1-[2-[5-[4-[3-[2-[1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-4-methylfuro[3,2-b]pyrrol-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]-4-methylfuro[3,2-b]pyrrol-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-hydroxyacetamide (PubChem CID 58310364) has the molecular formula C42H52N8O6 and a molecular weight of 764.93 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]-4-methylfuro[3,2-b]pyrrol-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]-4-methylfuro[3,2-b]pyrrol-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-hydroxyacetamide
• PubChem CID: 58310364
• Molecular Formula: C42H52N8O6
• Molecular Weight: 764.93 g/mol
• Exact Mass: 764.40
• IUPAC Name: N-[(2S)-1-[2-[5-[4-[3-[2-[1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-4-methylfuro[3,2-b]pyrrol-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(c2coc3c(-c4ccc(-c5cnc(C6CCCN6C(=O)[C@@H](NC(=O)CO)C(C)C)[nH]5)cc4)cn(C)c23)C1)C(C)C
• InChI: InChI=1S/C42H52N8O6/c1-23(2)36(45-25(5)52)41(54)49-15-7-9-33(49)31-17-28(18-43-31)30-22-56-39-29(20-48(6)38(30)39)26-11-13-27(14-12-26)32-19-44-40(46-32)34-10-8-16-50(34)42(55)37(24(3)4)47-35(53)21-51/h11-14,18-20,22-24,33-34,36-37,51H,7-10,15-17,21H2,1-6H3,(H,44,46)(H,45,52)(H,47,53)/t33?,34?,36-,37-/m0/s1
• InChIKey: YIELKSWHXFANOB-VARGTYSTSA-N
• XLogP: 4.96
• TPSA: 178.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	764.93
LogP ≤ 5	4.96
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]-4-methylfuro[3,2-b]pyrrol-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]-4-methylfuro[3,2-b]pyrrol-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-hydroxyacetamide (CID 58310364) is N-[(2S)-1-[2-[5-[4-[3-[2-[1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-4-methylfuro[3,2-b]pyrrol-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]-4-methylfuro[3,2-b]pyrrol-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]-4-methylfuro[3,2-b]pyrrol-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(c2coc3c(-c4ccc(-c5cnc(C6CCCN6C(=O)[C@@H](NC(=O)CO)C(C)C)[nH]5)cc4)cn(C)c23)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]-4-methylfuro[3,2-b]pyrrol-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-hydroxyacetamide?

The InChIKey is YIELKSWHXFANOB-VARGTYSTSA-N. The full InChI is InChI=1S/C42H52N8O6/c1-23(2)36(45-25(5)52)41(54)49-15-7-9-33(49)31-17-28(18-43-31)30-22-56-39-29(20-48(6)38(30)39)26-11-13-27(14-12-26)32-19-44-40(46-32)34-10-8-16-50(34)42(55)37(24(3)4)47-35(53)21-51/h11-14,18-20,22-24,33-34,36-37,51H,7-10,15-17,21H2,1-6H3,(H,44,46)(H,45,52)(H,47,53)/t33?,34?,36-,37-/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]-4-methylfuro[3,2-b]pyrrol-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]-4-methylfuro[3,2-b]pyrrol-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-hydroxyacetamide has a molecular weight of 764.93 g/mol, XLogP of 4.96, 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]-4-methylfuro[3,2-b]pyrrol-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-hydroxyacetamide is sourced from PubChem (CID 58310364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).