(8aS)-N-[3-(4-carbamimidoylphenyl)-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]-4-oxo-2-(3-phenylpropanoyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide

C30H32N6O4S — CID 54027358

About (8aS)-N-[3-(4-carbamimidoylphenyl)-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]-4-oxo-2-(3-phenylpropanoyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide

(8aS)-N-[3-(4-carbamimidoylphenyl)-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]-4-oxo-2-(3-phenylpropanoyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide (PubChem CID 54027358) has the molecular formula C30H32N6O4S and a molecular weight of 572.69 g/mol. Its IUPAC name is (8aS)-N-[3-(4-carbamimidoylphenyl)-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]-4-oxo-2-(3-phenylpropanoyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide.

Molecular Properties

• Compound Name: (8aS)-N-[3-(4-carbamimidoylphenyl)-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]-4-oxo-2-(3-phenylpropanoyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide
• PubChem CID: 54027358
• Molecular Formula: C30H32N6O4S
• Molecular Weight: 572.69 g/mol
• Exact Mass: 572.22
• IUPAC Name: (8aS)-N-[3-(4-carbamimidoylphenyl)-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]-4-oxo-2-(3-phenylpropanoyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide
• SMILES: [H]/N=C(\N)c1ccc(CC(NC(=O)C2CC[C@H]3CN(C(=O)CCc4ccccc4)CC(=O)N23)C(=O)c2nccs2)cc1
• InChI: InChI=1S/C30H32N6O4S/c31-28(32)21-9-6-20(7-10-21)16-23(27(39)30-33-14-15-41-30)34-29(40)24-12-11-22-17-35(18-26(38)36(22)24)25(37)13-8-19-4-2-1-3-5-19/h1-7,9-10,14-15,22-24H,8,11-13,16-18H2,(H3,31,32)(H,34,40)/t22-,23?,24?/m0/s1
• InChIKey: LDDJGIKHDHJGSI-BOMBAVFCSA-N
• XLogP: 2.17
• TPSA: 149.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.69
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	3
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 (8aS)-N-[3-(4-carbamimidoylphenyl)-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]-4-oxo-2-(3-phenylpropanoyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide?

The IUPAC name of (8aS)-N-[3-(4-carbamimidoylphenyl)-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]-4-oxo-2-(3-phenylpropanoyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide (CID 54027358) is (8aS)-N-[3-(4-carbamimidoylphenyl)-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]-4-oxo-2-(3-phenylpropanoyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide.

What is the SMILES notation for (8aS)-N-[3-(4-carbamimidoylphenyl)-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]-4-oxo-2-(3-phenylpropanoyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide?

The canonical SMILES for (8aS)-N-[3-(4-carbamimidoylphenyl)-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]-4-oxo-2-(3-phenylpropanoyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide is [H]/N=C(\N)c1ccc(CC(NC(=O)C2CC[C@H]3CN(C(=O)CCc4ccccc4)CC(=O)N23)C(=O)c2nccs2)cc1.

What is the InChIKey of (8aS)-N-[3-(4-carbamimidoylphenyl)-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]-4-oxo-2-(3-phenylpropanoyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide?

The InChIKey is LDDJGIKHDHJGSI-BOMBAVFCSA-N. The full InChI is InChI=1S/C30H32N6O4S/c31-28(32)21-9-6-20(7-10-21)16-23(27(39)30-33-14-15-41-30)34-29(40)24-12-11-22-17-35(18-26(38)36(22)24)25(37)13-8-19-4-2-1-3-5-19/h1-7,9-10,14-15,22-24H,8,11-13,16-18H2,(H3,31,32)(H,34,40)/t22-,23?,24?/m0/s1.

What are the key properties of (8aS)-N-[3-(4-carbamimidoylphenyl)-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]-4-oxo-2-(3-phenylpropanoyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide?

(8aS)-N-[3-(4-carbamimidoylphenyl)-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]-4-oxo-2-(3-phenylpropanoyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide has a molecular weight of 572.69 g/mol, XLogP of 2.17, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (8aS)-N-[3-(4-carbamimidoylphenyl)-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]-4-oxo-2-(3-phenylpropanoyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide is sourced from PubChem (CID 54027358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).