(3S,3aS,6aR)-2-[(2S)-2-[[(2S,3S)-3-cyclohexyl-1,1,1-trifluoro-3-(pyrazine-2-carbonylamino)propan-2-yl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

C37H54F3N7O5 — CID 25266292

About (3S,3aS,6aR)-2-[(2S)-2-[[(2S,3S)-3-cyclohexyl-1,1,1-trifluoro-3-(pyrazine-2-carbonylamino)propan-2-yl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

(3S,3aS,6aR)-2-[(2S)-2-[[(2S,3S)-3-cyclohexyl-1,1,1-trifluoro-3-(pyrazine-2-carbonylamino)propan-2-yl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (PubChem CID 25266292) has the molecular formula C37H54F3N7O5 and a molecular weight of 733.88 g/mol. Its IUPAC name is (3S,3aS,6aR)-2-[(2S)-2-[[(2S,3S)-3-cyclohexyl-1,1,1-trifluoro-3-(pyrazine-2-carbonylamino)propan-2-yl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: (3S,3aS,6aR)-2-[(2S)-2-[[(2S,3S)-3-cyclohexyl-1,1,1-trifluoro-3-(pyrazine-2-carbonylamino)propan-2-yl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
• PubChem CID: 25266292
• Molecular Formula: C37H54F3N7O5
• Molecular Weight: 733.88 g/mol
• Exact Mass: 733.41
• IUPAC Name: (3S,3aS,6aR)-2-[(2S)-2-[[(2S,3S)-3-cyclohexyl-1,1,1-trifluoro-3-(pyrazine-2-carbonylamino)propan-2-yl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
• SMILES: CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](N[C@@H]([C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(F)(F)F)C(C)(C)C)C(=O)C(=O)NC1CC1
• InChI: InChI=1S/C37H54F3N7O5/c1-5-10-25(29(48)34(51)43-23-15-16-23)44-33(50)28-24-14-9-13-22(24)20-47(28)35(52)31(36(2,3)4)46-30(37(38,39)40)27(21-11-7-6-8-12-21)45-32(49)26-19-41-17-18-42-26/h17-19,21-25,27-28,30-31,46H,5-16,20H2,1-4H3,(H,43,51)(H,44,50)(H,45,49)/t22-,24-,25-,27-,28-,30-,31+/m0/s1
• InChIKey: VKVMSKUQTLLUGF-WKSYWPMYSA-N
• XLogP: 3.85
• TPSA: 162.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	733.88
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aR)-2-[(2S)-2-[[(2S,3S)-3-cyclohexyl-1,1,1-trifluoro-3-(pyrazine-2-carbonylamino)propan-2-yl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

The IUPAC name of (3S,3aS,6aR)-2-[(2S)-2-[[(2S,3S)-3-cyclohexyl-1,1,1-trifluoro-3-(pyrazine-2-carbonylamino)propan-2-yl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (CID 25266292) is (3S,3aS,6aR)-2-[(2S)-2-[[(2S,3S)-3-cyclohexyl-1,1,1-trifluoro-3-(pyrazine-2-carbonylamino)propan-2-yl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.

What is the SMILES notation for (3S,3aS,6aR)-2-[(2S)-2-[[(2S,3S)-3-cyclohexyl-1,1,1-trifluoro-3-(pyrazine-2-carbonylamino)propan-2-yl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

The canonical SMILES for (3S,3aS,6aR)-2-[(2S)-2-[[(2S,3S)-3-cyclohexyl-1,1,1-trifluoro-3-(pyrazine-2-carbonylamino)propan-2-yl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](N[C@@H]([C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(F)(F)F)C(C)(C)C)C(=O)C(=O)NC1CC1.

What is the InChIKey of (3S,3aS,6aR)-2-[(2S)-2-[[(2S,3S)-3-cyclohexyl-1,1,1-trifluoro-3-(pyrazine-2-carbonylamino)propan-2-yl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

The InChIKey is VKVMSKUQTLLUGF-WKSYWPMYSA-N. The full InChI is InChI=1S/C37H54F3N7O5/c1-5-10-25(29(48)34(51)43-23-15-16-23)44-33(50)28-24-14-9-13-22(24)20-47(28)35(52)31(36(2,3)4)46-30(37(38,39)40)27(21-11-7-6-8-12-21)45-32(49)26-19-41-17-18-42-26/h17-19,21-25,27-28,30-31,46H,5-16,20H2,1-4H3,(H,43,51)(H,44,50)(H,45,49)/t22-,24-,25-,27-,28-,30-,31+/m0/s1.

What are the key properties of (3S,3aS,6aR)-2-[(2S)-2-[[(2S,3S)-3-cyclohexyl-1,1,1-trifluoro-3-(pyrazine-2-carbonylamino)propan-2-yl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

(3S,3aS,6aR)-2-[(2S)-2-[[(2S,3S)-3-cyclohexyl-1,1,1-trifluoro-3-(pyrazine-2-carbonylamino)propan-2-yl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide has a molecular weight of 733.88 g/mol, XLogP of 3.85, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aS,6aR)-2-[(2S)-2-[[(2S,3S)-3-cyclohexyl-1,1,1-trifluoro-3-(pyrazine-2-carbonylamino)propan-2-yl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is sourced from PubChem (CID 25266292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).