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

C36H54N8O6 — CID 90144563

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

(3aS,6S)-5-[(2S)-2-[[(2S)-3-cyclohexyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole-6-carboxamide (PubChem CID 90144563) has the molecular formula C36H54N8O6 and a molecular weight of 694.88 g/mol. Its IUPAC name is (3aS,6S)-5-[(2S)-2-[[(2S)-3-cyclohexyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole-6-carboxamide.

Molecular Properties

• Compound Name: (3aS,6S)-5-[(2S)-2-[[(2S)-3-cyclohexyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole-6-carboxamide
• PubChem CID: 90144563
• Molecular Formula: C36H54N8O6
• Molecular Weight: 694.88 g/mol
• Exact Mass: 694.42
• IUPAC Name: (3aS,6S)-5-[(2S)-2-[[(2S)-3-cyclohexyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole-6-carboxamide
• SMILES: CCC[C@H](NC(=O)[C@@H]1C2NCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cnccn1)C(C)(C)C)C(=O)C(=O)NC1CC1
• InChI: InChI=1S/C36H54N8O6/c1-5-9-24(29(45)34(49)40-23-12-13-23)41-33(48)28-27-22(14-15-39-27)20-44(28)35(50)30(36(2,3)4)43-31(46)25(18-21-10-7-6-8-11-21)42-32(47)26-19-37-16-17-38-26/h16-17,19,21-25,27-28,30,39H,5-15,18,20H2,1-4H3,(H,40,49)(H,41,48)(H,42,47)(H,43,46)/t22-,24-,25-,27?,28-,30+/m0/s1
• InChIKey: ABQMPBWIMDULNT-BGYRKIJNSA-N
• XLogP: 1.40
• TPSA: 191.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	694.88
LogP ≤ 5	1.40
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3aS,6S)-5-[(2S)-2-[[(2S)-3-cyclohexyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole-6-carboxamide (CID 90144563) is (3aS,6S)-5-[(2S)-2-[[(2S)-3-cyclohexyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole-6-carboxamide.

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

The canonical SMILES for (3aS,6S)-5-[(2S)-2-[[(2S)-3-cyclohexyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole-6-carboxamide is CCC[C@H](NC(=O)[C@@H]1C2NCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cnccn1)C(C)(C)C)C(=O)C(=O)NC1CC1.

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

The InChIKey is ABQMPBWIMDULNT-BGYRKIJNSA-N. The full InChI is InChI=1S/C36H54N8O6/c1-5-9-24(29(45)34(49)40-23-12-13-23)41-33(48)28-27-22(14-15-39-27)20-44(28)35(50)30(36(2,3)4)43-31(46)25(18-21-10-7-6-8-11-21)42-32(47)26-19-37-16-17-38-26/h16-17,19,21-25,27-28,30,39H,5-15,18,20H2,1-4H3,(H,40,49)(H,41,48)(H,42,47)(H,43,46)/t22-,24-,25-,27?,28-,30+/m0/s1.

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

(3aS,6S)-5-[(2S)-2-[[(2S)-3-cyclohexyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole-6-carboxamide has a molecular weight of 694.88 g/mol, XLogP of 1.40, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6S)-5-[(2S)-2-[[(2S)-3-cyclohexyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole-6-carboxamide is sourced from PubChem (CID 90144563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).