N-[(1S,2S)-1-hydroxy-3-phenyl-1-[(2R)-pyrrolidin-2-yl]propan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-pyrazin-2-ylbenzamide

C33H36N6O3S — CID 57496077

About N-[(1S,2S)-1-hydroxy-3-phenyl-1-[(2R)-pyrrolidin-2-yl]propan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-pyrazin-2-ylbenzamide

N-[(1S,2S)-1-hydroxy-3-phenyl-1-[(2R)-pyrrolidin-2-yl]propan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-pyrazin-2-ylbenzamide (PubChem CID 57496077) has the molecular formula C33H36N6O3S and a molecular weight of 596.76 g/mol. Its IUPAC name is N-[(1S,2S)-1-hydroxy-3-phenyl-1-[(2R)-pyrrolidin-2-yl]propan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-pyrazin-2-ylbenzamide.

Molecular Properties

• Compound Name: N-[(1S,2S)-1-hydroxy-3-phenyl-1-[(2R)-pyrrolidin-2-yl]propan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-pyrazin-2-ylbenzamide
• PubChem CID: 57496077
• Molecular Formula: C33H36N6O3S
• Molecular Weight: 596.76 g/mol
• Exact Mass: 596.26
• IUPAC Name: N-[(1S,2S)-1-hydroxy-3-phenyl-1-[(2R)-pyrrolidin-2-yl]propan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-pyrazin-2-ylbenzamide
• SMILES: Cc1csc([C@H]2CCCN2C(=O)c2cc(C(=O)N[C@@H](Cc3ccccc3)[C@@H](O)[C@H]3CCCN3)cc(-c3cnccn3)c2)n1
• InChI: InChI=1S/C33H36N6O3S/c1-21-20-43-32(37-21)29-10-6-14-39(29)33(42)25-17-23(28-19-34-12-13-36-28)16-24(18-25)31(41)38-27(15-22-7-3-2-4-8-22)30(40)26-9-5-11-35-26/h2-4,7-8,12-13,16-20,26-27,29-30,35,40H,5-6,9-11,14-15H2,1H3,(H,38,41)/t26-,27+,29-,30+/m1/s1
• InChIKey: UGZSFNUBDVIVDQ-JJILFORISA-N
• XLogP: 4.34
• TPSA: 120.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.76
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-1-hydroxy-3-phenyl-1-[(2R)-pyrrolidin-2-yl]propan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-pyrazin-2-ylbenzamide?

The IUPAC name of N-[(1S,2S)-1-hydroxy-3-phenyl-1-[(2R)-pyrrolidin-2-yl]propan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-pyrazin-2-ylbenzamide (CID 57496077) is N-[(1S,2S)-1-hydroxy-3-phenyl-1-[(2R)-pyrrolidin-2-yl]propan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-pyrazin-2-ylbenzamide.

What is the SMILES notation for N-[(1S,2S)-1-hydroxy-3-phenyl-1-[(2R)-pyrrolidin-2-yl]propan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-pyrazin-2-ylbenzamide?

The canonical SMILES for N-[(1S,2S)-1-hydroxy-3-phenyl-1-[(2R)-pyrrolidin-2-yl]propan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-pyrazin-2-ylbenzamide is Cc1csc([C@H]2CCCN2C(=O)c2cc(C(=O)N[C@@H](Cc3ccccc3)[C@@H](O)[C@H]3CCCN3)cc(-c3cnccn3)c2)n1.

What is the InChIKey of N-[(1S,2S)-1-hydroxy-3-phenyl-1-[(2R)-pyrrolidin-2-yl]propan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-pyrazin-2-ylbenzamide?

The InChIKey is UGZSFNUBDVIVDQ-JJILFORISA-N. The full InChI is InChI=1S/C33H36N6O3S/c1-21-20-43-32(37-21)29-10-6-14-39(29)33(42)25-17-23(28-19-34-12-13-36-28)16-24(18-25)31(41)38-27(15-22-7-3-2-4-8-22)30(40)26-9-5-11-35-26/h2-4,7-8,12-13,16-20,26-27,29-30,35,40H,5-6,9-11,14-15H2,1H3,(H,38,41)/t26-,27+,29-,30+/m1/s1.

What are the key properties of N-[(1S,2S)-1-hydroxy-3-phenyl-1-[(2R)-pyrrolidin-2-yl]propan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-pyrazin-2-ylbenzamide?

N-[(1S,2S)-1-hydroxy-3-phenyl-1-[(2R)-pyrrolidin-2-yl]propan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-pyrazin-2-ylbenzamide has a molecular weight of 596.76 g/mol, XLogP of 4.34, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,2S)-1-hydroxy-3-phenyl-1-[(2R)-pyrrolidin-2-yl]propan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-pyrazin-2-ylbenzamide is sourced from PubChem (CID 57496077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).