(2R)-1-[(2R)-3-[[(3R)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyldisulfanyl]-2-[(4-oxoazetidine-2-carbonyl)amino]propanoyl]pyrrolidine-2-carboxamide

C20H28N6O6S2 — CID 58843271

About (2R)-1-[(2R)-3-[[(3R)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyldisulfanyl]-2-[(4-oxoazetidine-2-carbonyl)amino]propanoyl]pyrrolidine-2-carboxamide

(2R)-1-[(2R)-3-[[(3R)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyldisulfanyl]-2-[(4-oxoazetidine-2-carbonyl)amino]propanoyl]pyrrolidine-2-carboxamide (PubChem CID 58843271) has the molecular formula C20H28N6O6S2 and a molecular weight of 512.61 g/mol. Its IUPAC name is (2R)-1-[(2R)-3-[[(3R)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyldisulfanyl]-2-[(4-oxoazetidine-2-carbonyl)amino]propanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-1-[(2R)-3-[[(3R)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyldisulfanyl]-2-[(4-oxoazetidine-2-carbonyl)amino]propanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 58843271
• Molecular Formula: C20H28N6O6S2
• Molecular Weight: 512.61 g/mol
• Exact Mass: 512.15
• IUPAC Name: (2R)-1-[(2R)-3-[[(3R)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyldisulfanyl]-2-[(4-oxoazetidine-2-carbonyl)amino]propanoyl]pyrrolidine-2-carboxamide
• SMILES: NC(=O)[C@H]1CCCN1C(=O)[C@H](CSSC[C@@H]1NC(=O)C2CCCN2C1=O)NC(=O)C1CC(=O)N1
• InChI: InChI=1S/C20H28N6O6S2/c21-16(28)13-3-1-5-25(13)19(31)11(23-17(29)10-7-15(27)22-10)8-33-34-9-12-20(32)26-6-2-4-14(26)18(30)24-12/h10-14H,1-9H2,(H2,21,28)(H,22,27)(H,23,29)(H,24,30)/t10?,11-,12-,13+,14?/m0/s1
• InChIKey: JOGIBCDBPICVIU-VWGAPNJBSA-N
• XLogP: -2.29
• TPSA: 171.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.61
LogP ≤ 5	-2.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2R)-3-[[(3R)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyldisulfanyl]-2-[(4-oxoazetidine-2-carbonyl)amino]propanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2R)-1-[(2R)-3-[[(3R)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyldisulfanyl]-2-[(4-oxoazetidine-2-carbonyl)amino]propanoyl]pyrrolidine-2-carboxamide (CID 58843271) is (2R)-1-[(2R)-3-[[(3R)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyldisulfanyl]-2-[(4-oxoazetidine-2-carbonyl)amino]propanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2R)-1-[(2R)-3-[[(3R)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyldisulfanyl]-2-[(4-oxoazetidine-2-carbonyl)amino]propanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2R)-1-[(2R)-3-[[(3R)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyldisulfanyl]-2-[(4-oxoazetidine-2-carbonyl)amino]propanoyl]pyrrolidine-2-carboxamide is NC(=O)[C@H]1CCCN1C(=O)[C@H](CSSC[C@@H]1NC(=O)C2CCCN2C1=O)NC(=O)C1CC(=O)N1.

What is the InChIKey of (2R)-1-[(2R)-3-[[(3R)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyldisulfanyl]-2-[(4-oxoazetidine-2-carbonyl)amino]propanoyl]pyrrolidine-2-carboxamide?

The InChIKey is JOGIBCDBPICVIU-VWGAPNJBSA-N. The full InChI is InChI=1S/C20H28N6O6S2/c21-16(28)13-3-1-5-25(13)19(31)11(23-17(29)10-7-15(27)22-10)8-33-34-9-12-20(32)26-6-2-4-14(26)18(30)24-12/h10-14H,1-9H2,(H2,21,28)(H,22,27)(H,23,29)(H,24,30)/t10?,11-,12-,13+,14?/m0/s1.

What are the key properties of (2R)-1-[(2R)-3-[[(3R)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyldisulfanyl]-2-[(4-oxoazetidine-2-carbonyl)amino]propanoyl]pyrrolidine-2-carboxamide?

(2R)-1-[(2R)-3-[[(3R)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyldisulfanyl]-2-[(4-oxoazetidine-2-carbonyl)amino]propanoyl]pyrrolidine-2-carboxamide has a molecular weight of 512.61 g/mol, XLogP of -2.29, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[(2R)-3-[[(3R)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyldisulfanyl]-2-[(4-oxoazetidine-2-carbonyl)amino]propanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 58843271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).