N-[(2S)-1-[(2S)-2-[5-[4-[3-[4-[2-[1-(2-acetamido-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]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

C45H52N10O5S — CID 58310278

About N-[(2S)-1-[(2S)-2-[5-[4-[3-[4-[2-[1-(2-acetamido-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]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-[3-[4-[2-[1-(2-acetamido-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]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 58310278) has the molecular formula C45H52N10O5S and a molecular weight of 845.04 g/mol. Its IUPAC name is N-[(2S)-1-[(2S)-2-[5-[4-[3-[4-[2-[1-(2-acetamido-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]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-[3-[4-[2-[1-(2-acetamido-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]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: 58310278
• Molecular Formula: C45H52N10O5S
• Molecular Weight: 845.04 g/mol
• Exact Mass: 844.38
• IUPAC Name: N-[(2S)-1-[(2S)-2-[5-[4-[3-[4-[2-[1-(2-acetamido-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]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)NC(C(=O)N1CCCC1c1ncc(-c2ccc(-c3csc4nc(-c5ccc(-c6cnc([C@@H]7CCCN7C(=O)[C@@H](NC(=O)CO)C(C)C)[nH]6)cc5)cn34)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C45H52N10O5S/c1-25(2)39(48-27(5)57)43(59)53-18-6-8-35(53)41-47-21-33(50-41)29-14-16-31(17-15-29)37-24-61-45-51-34(22-55(37)45)30-12-10-28(11-13-30)32-20-46-42(49-32)36-9-7-19-54(36)44(60)40(26(3)4)52-38(58)23-56/h10-17,20-22,24-26,35-36,39-40,56H,6-9,18-19,23H2,1-5H3,(H,46,49)(H,47,50)(H,48,57)(H,52,58)/t35?,36-,39?,40-/m0/s1
• InChIKey: YWALSXXSROCKCW-YGFQBIJRSA-N
• XLogP: 6.13
• TPSA: 193.71 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.04
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(2S)-2-[5-[4-[3-[4-[2-[1-(2-acetamido-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]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-[3-[4-[2-[1-(2-acetamido-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]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 58310278) is N-[(2S)-1-[(2S)-2-[5-[4-[3-[4-[2-[1-(2-acetamido-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]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-[3-[4-[2-[1-(2-acetamido-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]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-[3-[4-[2-[1-(2-acetamido-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]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)NC(C(=O)N1CCCC1c1ncc(-c2ccc(-c3csc4nc(-c5ccc(-c6cnc([C@@H]7CCCN7C(=O)[C@@H](NC(=O)CO)C(C)C)[nH]6)cc5)cn34)cc2)[nH]1)C(C)C.

What is the InChIKey of N-[(2S)-1-[(2S)-2-[5-[4-[3-[4-[2-[1-(2-acetamido-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]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 YWALSXXSROCKCW-YGFQBIJRSA-N. The full InChI is InChI=1S/C45H52N10O5S/c1-25(2)39(48-27(5)57)43(59)53-18-6-8-35(53)41-47-21-33(50-41)29-14-16-31(17-15-29)37-24-61-45-51-34(22-55(37)45)30-12-10-28(11-13-30)32-20-46-42(49-32)36-9-7-19-54(36)44(60)40(26(3)4)52-38(58)23-56/h10-17,20-22,24-26,35-36,39-40,56H,6-9,18-19,23H2,1-5H3,(H,46,49)(H,47,50)(H,48,57)(H,52,58)/t35?,36-,39?,40-/m0/s1.

What are the key properties of N-[(2S)-1-[(2S)-2-[5-[4-[3-[4-[2-[1-(2-acetamido-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]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-[3-[4-[2-[1-(2-acetamido-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]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 845.04 g/mol, XLogP of 6.13, 13 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(2S)-2-[5-[4-[3-[4-[2-[1-(2-acetamido-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]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 58310278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).