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

C37H42N8O6S — CID 58310339

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

N-[(2S)-1-[(2S)-2-[5-[2-[6-[2-[(2S)-1-[(2R)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-2-oxoethyl]imidazo[2,1-b][1,3]thiazol-2-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-hydroxyacetamide (PubChem CID 58310339) has the molecular formula C37H42N8O6S and a molecular weight of 726.86 g/mol. Its IUPAC name is N-[(2S)-1-[(2S)-2-[5-[2-[6-[2-[(2S)-1-[(2R)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-2-oxoethyl]imidazo[2,1-b][1,3]thiazol-2-yl]ethynyl]-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-[2-[6-[2-[(2S)-1-[(2R)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-2-oxoethyl]imidazo[2,1-b][1,3]thiazol-2-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-hydroxyacetamide
• PubChem CID: 58310339
• Molecular Formula: C37H42N8O6S
• Molecular Weight: 726.86 g/mol
• Exact Mass: 726.29
• IUPAC Name: N-[(2S)-1-[(2S)-2-[5-[2-[6-[2-[(2S)-1-[(2R)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-2-oxoethyl]imidazo[2,1-b][1,3]thiazol-2-yl]ethynyl]-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(C#Cc3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)CO)C(C)C)[nH]3)sc2n1)c1ccccc1
• InChI: InChI=1S/C37H42N8O6S/c1-22(2)32(42-31(49)21-46)35(50)45-16-8-12-29(45)34-38-18-25(40-34)13-14-27-20-43-19-26(41-37(43)52-27)17-30(48)28-11-7-15-44(28)36(51)33(39-23(3)47)24-9-5-4-6-10-24/h4-6,9-10,18-20,22,28-29,32-33,46H,7-8,11-12,15-17,21H2,1-3H3,(H,38,40)(H,39,47)(H,42,49)/t28-,29-,32-,33+/m0/s1
• InChIKey: FQENEGBCQGWMTN-JIYSQGDMSA-N
• XLogP: 2.30
• TPSA: 182.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	726.86
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(2S)-2-[5-[2-[6-[2-[(2S)-1-[(2R)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-2-oxoethyl]imidazo[2,1-b][1,3]thiazol-2-yl]ethynyl]-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-[2-[6-[2-[(2S)-1-[(2R)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-2-oxoethyl]imidazo[2,1-b][1,3]thiazol-2-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-hydroxyacetamide (CID 58310339) is N-[(2S)-1-[(2S)-2-[5-[2-[6-[2-[(2S)-1-[(2R)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-2-oxoethyl]imidazo[2,1-b][1,3]thiazol-2-yl]ethynyl]-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-[2-[6-[2-[(2S)-1-[(2R)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-2-oxoethyl]imidazo[2,1-b][1,3]thiazol-2-yl]ethynyl]-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-[2-[6-[2-[(2S)-1-[(2R)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-2-oxoethyl]imidazo[2,1-b][1,3]thiazol-2-yl]ethynyl]-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(C#Cc3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)CO)C(C)C)[nH]3)sc2n1)c1ccccc1.

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

The InChIKey is FQENEGBCQGWMTN-JIYSQGDMSA-N. The full InChI is InChI=1S/C37H42N8O6S/c1-22(2)32(42-31(49)21-46)35(50)45-16-8-12-29(45)34-38-18-25(40-34)13-14-27-20-43-19-26(41-37(43)52-27)17-30(48)28-11-7-15-44(28)36(51)33(39-23(3)47)24-9-5-4-6-10-24/h4-6,9-10,18-20,22,28-29,32-33,46H,7-8,11-12,15-17,21H2,1-3H3,(H,38,40)(H,39,47)(H,42,49)/t28-,29-,32-,33+/m0/s1.

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

N-[(2S)-1-[(2S)-2-[5-[2-[6-[2-[(2S)-1-[(2R)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-2-oxoethyl]imidazo[2,1-b][1,3]thiazol-2-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-hydroxyacetamide has a molecular weight of 726.86 g/mol, XLogP of 2.30, 11 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-[2-[6-[2-[(2S)-1-[(2R)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-2-oxoethyl]imidazo[2,1-b][1,3]thiazol-2-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-hydroxyacetamide is sourced from PubChem (CID 58310339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).