2-[1-[4-oxo-2-(3-phenylpropanoyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carbonyl]-5-(1,3-thiazole-2-carbonyl)pyrrolidin-3-yl]guanidine

C26H31N7O4S — CID 18788277

About 2-[1-[4-oxo-2-(3-phenylpropanoyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carbonyl]-5-(1,3-thiazole-2-carbonyl)pyrrolidin-3-yl]guanidine

2-[1-[4-oxo-2-(3-phenylpropanoyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carbonyl]-5-(1,3-thiazole-2-carbonyl)pyrrolidin-3-yl]guanidine (PubChem CID 18788277) has the molecular formula C26H31N7O4S and a molecular weight of 537.65 g/mol. Its IUPAC name is 2-[1-[4-oxo-2-(3-phenylpropanoyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carbonyl]-5-(1,3-thiazole-2-carbonyl)pyrrolidin-3-yl]guanidine.

Molecular Properties

• Compound Name: 2-[1-[4-oxo-2-(3-phenylpropanoyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carbonyl]-5-(1,3-thiazole-2-carbonyl)pyrrolidin-3-yl]guanidine
• PubChem CID: 18788277
• Molecular Formula: C26H31N7O4S
• Molecular Weight: 537.65 g/mol
• Exact Mass: 537.22
• IUPAC Name: 2-[1-[4-oxo-2-(3-phenylpropanoyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carbonyl]-5-(1,3-thiazole-2-carbonyl)pyrrolidin-3-yl]guanidine
• SMILES: NC(N)=NC1CC(C(=O)c2nccs2)N(C(=O)C2CCC3CN(C(=O)CCc4ccccc4)CC(=O)N32)C1
• InChI: InChI=1S/C26H31N7O4S/c27-26(28)30-17-12-20(23(36)24-29-10-11-38-24)32(13-17)25(37)19-8-7-18-14-31(15-22(35)33(18)19)21(34)9-6-16-4-2-1-3-5-16/h1-5,10-11,17-20H,6-9,12-15H2,(H4,27,28,30)
• InChIKey: XPUXYMWUVSJVML-UHFFFAOYSA-N
• XLogP: 0.40
• TPSA: 155.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.65
LogP ≤ 5	0.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-oxo-2-(3-phenylpropanoyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carbonyl]-5-(1,3-thiazole-2-carbonyl)pyrrolidin-3-yl]guanidine?

The IUPAC name of 2-[1-[4-oxo-2-(3-phenylpropanoyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carbonyl]-5-(1,3-thiazole-2-carbonyl)pyrrolidin-3-yl]guanidine (CID 18788277) is 2-[1-[4-oxo-2-(3-phenylpropanoyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carbonyl]-5-(1,3-thiazole-2-carbonyl)pyrrolidin-3-yl]guanidine.

What is the SMILES notation for 2-[1-[4-oxo-2-(3-phenylpropanoyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carbonyl]-5-(1,3-thiazole-2-carbonyl)pyrrolidin-3-yl]guanidine?

The canonical SMILES for 2-[1-[4-oxo-2-(3-phenylpropanoyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carbonyl]-5-(1,3-thiazole-2-carbonyl)pyrrolidin-3-yl]guanidine is NC(N)=NC1CC(C(=O)c2nccs2)N(C(=O)C2CCC3CN(C(=O)CCc4ccccc4)CC(=O)N32)C1.

What is the InChIKey of 2-[1-[4-oxo-2-(3-phenylpropanoyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carbonyl]-5-(1,3-thiazole-2-carbonyl)pyrrolidin-3-yl]guanidine?

The InChIKey is XPUXYMWUVSJVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O4S/c27-26(28)30-17-12-20(23(36)24-29-10-11-38-24)32(13-17)25(37)19-8-7-18-14-31(15-22(35)33(18)19)21(34)9-6-16-4-2-1-3-5-16/h1-5,10-11,17-20H,6-9,12-15H2,(H4,27,28,30).

What are the key properties of 2-[1-[4-oxo-2-(3-phenylpropanoyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carbonyl]-5-(1,3-thiazole-2-carbonyl)pyrrolidin-3-yl]guanidine?

2-[1-[4-oxo-2-(3-phenylpropanoyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carbonyl]-5-(1,3-thiazole-2-carbonyl)pyrrolidin-3-yl]guanidine has a molecular weight of 537.65 g/mol, XLogP of 0.40, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[4-oxo-2-(3-phenylpropanoyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carbonyl]-5-(1,3-thiazole-2-carbonyl)pyrrolidin-3-yl]guanidine is sourced from PubChem (CID 18788277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).