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

C37H55N7O6 — CID 123873022

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

2-[2-[[3-cyclohexyl-3-(pyrazine-2-carbonylamino)propanoyl]amino]-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (PubChem CID 123873022) has the molecular formula C37H55N7O6 and a molecular weight of 693.89 g/mol. Its IUPAC name is 2-[2-[[3-cyclohexyl-3-(pyrazine-2-carbonylamino)propanoyl]amino]-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 2-[2-[[3-cyclohexyl-3-(pyrazine-2-carbonylamino)propanoyl]amino]-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
• PubChem CID: 123873022
• Molecular Formula: C37H55N7O6
• Molecular Weight: 693.89 g/mol
• Exact Mass: 693.42
• IUPAC Name: 2-[2-[[3-cyclohexyl-3-(pyrazine-2-carbonylamino)propanoyl]amino]-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
• SMILES: CCCC(NC(=O)C1C2CCCC2CN1C(=O)C(NC(=O)CC(NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1
• InChI: InChI=1S/C37H55N7O6/c1-5-10-26(31(46)35(49)40-24-15-16-24)41-34(48)30-25-14-9-13-23(25)21-44(30)36(50)32(37(2,3)4)43-29(45)19-27(22-11-7-6-8-12-22)42-33(47)28-20-38-17-18-39-28/h17-18,20,22-27,30,32H,5-16,19,21H2,1-4H3,(H,40,49)(H,41,48)(H,42,47)(H,43,45)
• InChIKey: ADZPDQSHLAJXBJ-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 179.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	693.89
LogP ≤ 5	2.84
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 2-[2-[[3-cyclohexyl-3-(pyrazine-2-carbonylamino)propanoyl]amino]-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

The IUPAC name of 2-[2-[[3-cyclohexyl-3-(pyrazine-2-carbonylamino)propanoyl]amino]-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (CID 123873022) is 2-[2-[[3-cyclohexyl-3-(pyrazine-2-carbonylamino)propanoyl]amino]-3,3-dimethylbutanoyl]-N-[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 2-[2-[[3-cyclohexyl-3-(pyrazine-2-carbonylamino)propanoyl]amino]-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

The canonical SMILES for 2-[2-[[3-cyclohexyl-3-(pyrazine-2-carbonylamino)propanoyl]amino]-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is CCCC(NC(=O)C1C2CCCC2CN1C(=O)C(NC(=O)CC(NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1.

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

The InChIKey is ADZPDQSHLAJXBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H55N7O6/c1-5-10-26(31(46)35(49)40-24-15-16-24)41-34(48)30-25-14-9-13-23(25)21-44(30)36(50)32(37(2,3)4)43-29(45)19-27(22-11-7-6-8-12-22)42-33(47)28-20-38-17-18-39-28/h17-18,20,22-27,30,32H,5-16,19,21H2,1-4H3,(H,40,49)(H,41,48)(H,42,47)(H,43,45).

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

2-[2-[[3-cyclohexyl-3-(pyrazine-2-carbonylamino)propanoyl]amino]-3,3-dimethylbutanoyl]-N-[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 693.89 g/mol, XLogP of 2.84, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[3-cyclohexyl-3-(pyrazine-2-carbonylamino)propanoyl]amino]-3,3-dimethylbutanoyl]-N-[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 123873022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).