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

C38H48N8O6S — CID 58310159

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

N-[(2S)-1-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-hydroxyacetamide (PubChem CID 58310159) has the molecular formula C38H48N8O6S and a molecular weight of 744.92 g/mol. Its IUPAC name is N-[(2S)-1-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]imidazo[2,1-b][1,3]thiazol-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-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-hydroxyacetamide
• PubChem CID: 58310159
• Molecular Formula: C38H48N8O6S
• Molecular Weight: 744.92 g/mol
• Exact Mass: 744.34
• IUPAC Name: N-[(2S)-1-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]imidazo[2,1-b][1,3]thiazol-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)N1CCC[C@H]1C(=O)Cc1cn2cc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)CO)C(C)C)[nH]4)cc3)nc2s1)C(C)C
• InChI: InChI=1S/C38H48N8O6S/c1-21(2)33(40-23(5)48)36(51)45-14-6-8-29(45)31(49)16-26-18-44-19-28(42-38(44)53-26)25-12-10-24(11-13-25)27-17-39-35(41-27)30-9-7-15-46(30)37(52)34(22(3)4)43-32(50)20-47/h10-13,17-19,21-22,29-30,33-34,47H,6-9,14-16,20H2,1-5H3,(H,39,41)(H,40,48)(H,43,50)/t29-,30-,33-,34-/m0/s1
• InChIKey: YFOSGMMYOWDUIE-ANFUHZJESA-N
• XLogP: 3.51
• TPSA: 182.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	744.92
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]imidazo[2,1-b][1,3]thiazol-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-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-hydroxyacetamide (CID 58310159) is N-[(2S)-1-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]imidazo[2,1-b][1,3]thiazol-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-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]imidazo[2,1-b][1,3]thiazol-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-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]imidazo[2,1-b][1,3]thiazol-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)N1CCC[C@H]1C(=O)Cc1cn2cc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)CO)C(C)C)[nH]4)cc3)nc2s1)C(C)C.

What is the InChIKey of N-[(2S)-1-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-hydroxyacetamide?

The InChIKey is YFOSGMMYOWDUIE-ANFUHZJESA-N. The full InChI is InChI=1S/C38H48N8O6S/c1-21(2)33(40-23(5)48)36(51)45-14-6-8-29(45)31(49)16-26-18-44-19-28(42-38(44)53-26)25-12-10-24(11-13-25)27-17-39-35(41-27)30-9-7-15-46(30)37(52)34(22(3)4)43-32(50)20-47/h10-13,17-19,21-22,29-30,33-34,47H,6-9,14-16,20H2,1-5H3,(H,39,41)(H,40,48)(H,43,50)/t29-,30-,33-,34-/m0/s1.

What are the key properties of N-[(2S)-1-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-hydroxyacetamide?

N-[(2S)-1-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-hydroxyacetamide has a molecular weight of 744.92 g/mol, XLogP of 3.51, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-hydroxyacetamide is sourced from PubChem (CID 58310159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).