(2'S,7aS)-1'-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-5-methyl-1,2-dioxohexan-3-yl]-2-ethyl-1-oxospiro[5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-3,4'-pyrrolidine]-2'-carboxamide

C41H61N9O7 — CID 24954868

About (2'S,7aS)-1'-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-5-methyl-1,2-dioxohexan-3-yl]-2-ethyl-1-oxospiro[5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-3,4'-pyrrolidine]-2'-carboxamide

(2'S,7aS)-1'-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-5-methyl-1,2-dioxohexan-3-yl]-2-ethyl-1-oxospiro[5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-3,4'-pyrrolidine]-2'-carboxamide (PubChem CID 24954868) has the molecular formula C41H61N9O7 and a molecular weight of 791.99 g/mol. Its IUPAC name is (2'S,7aS)-1'-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-5-methyl-1,2-dioxohexan-3-yl]-2-ethyl-1-oxospiro[5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-3,4'-pyrrolidine]-2'-carboxamide.

Molecular Properties

• Compound Name: (2'S,7aS)-1'-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-5-methyl-1,2-dioxohexan-3-yl]-2-ethyl-1-oxospiro[5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-3,4'-pyrrolidine]-2'-carboxamide
• PubChem CID: 24954868
• Molecular Formula: C41H61N9O7
• Molecular Weight: 791.99 g/mol
• Exact Mass: 791.47
• IUPAC Name: (2'S,7aS)-1'-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-5-methyl-1,2-dioxohexan-3-yl]-2-ethyl-1-oxospiro[5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-3,4'-pyrrolidine]-2'-carboxamide
• SMILES: CCN1C(=O)[C@@H]2CCCN2C12C[C@@H](C(=O)NC(CC(C)C)C(=O)C(=O)NC1CC1)N(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C2
• InChI: InChI=1S/C41H61N9O7/c1-7-49-38(56)29-14-11-19-50(29)41(49)21-30(35(53)45-27(20-24(2)3)32(51)37(55)44-26-15-16-26)48(23-41)39(57)33(40(4,5)6)47-36(54)31(25-12-9-8-10-13-25)46-34(52)28-22-42-17-18-43-28/h17-18,22,24-27,29-31,33H,7-16,19-21,23H2,1-6H3,(H,44,55)(H,45,53)(H,46,52)(H,47,54)/t27?,29-,30-,31-,33+,41?/m0/s1
• InChIKey: JBHQXITYLQUVDR-GKLTYOHKSA-N
• XLogP: 1.69
• TPSA: 203.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	791.99
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2'S,7aS)-1'-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-5-methyl-1,2-dioxohexan-3-yl]-2-ethyl-1-oxospiro[5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-3,4'-pyrrolidine]-2'-carboxamide?

The IUPAC name of (2'S,7aS)-1'-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-5-methyl-1,2-dioxohexan-3-yl]-2-ethyl-1-oxospiro[5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-3,4'-pyrrolidine]-2'-carboxamide (CID 24954868) is (2'S,7aS)-1'-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-5-methyl-1,2-dioxohexan-3-yl]-2-ethyl-1-oxospiro[5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-3,4'-pyrrolidine]-2'-carboxamide.

What is the SMILES notation for (2'S,7aS)-1'-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-5-methyl-1,2-dioxohexan-3-yl]-2-ethyl-1-oxospiro[5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-3,4'-pyrrolidine]-2'-carboxamide?

The canonical SMILES for (2'S,7aS)-1'-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-5-methyl-1,2-dioxohexan-3-yl]-2-ethyl-1-oxospiro[5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-3,4'-pyrrolidine]-2'-carboxamide is CCN1C(=O)[C@@H]2CCCN2C12C[C@@H](C(=O)NC(CC(C)C)C(=O)C(=O)NC1CC1)N(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C2.

What is the InChIKey of (2'S,7aS)-1'-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-5-methyl-1,2-dioxohexan-3-yl]-2-ethyl-1-oxospiro[5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-3,4'-pyrrolidine]-2'-carboxamide?

The InChIKey is JBHQXITYLQUVDR-GKLTYOHKSA-N. The full InChI is InChI=1S/C41H61N9O7/c1-7-49-38(56)29-14-11-19-50(29)41(49)21-30(35(53)45-27(20-24(2)3)32(51)37(55)44-26-15-16-26)48(23-41)39(57)33(40(4,5)6)47-36(54)31(25-12-9-8-10-13-25)46-34(52)28-22-42-17-18-43-28/h17-18,22,24-27,29-31,33H,7-16,19-21,23H2,1-6H3,(H,44,55)(H,45,53)(H,46,52)(H,47,54)/t27?,29-,30-,31-,33+,41?/m0/s1.

What are the key properties of (2'S,7aS)-1'-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-5-methyl-1,2-dioxohexan-3-yl]-2-ethyl-1-oxospiro[5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-3,4'-pyrrolidine]-2'-carboxamide?

(2'S,7aS)-1'-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-5-methyl-1,2-dioxohexan-3-yl]-2-ethyl-1-oxospiro[5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-3,4'-pyrrolidine]-2'-carboxamide has a molecular weight of 791.99 g/mol, XLogP of 1.69, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2'S,7aS)-1'-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-5-methyl-1,2-dioxohexan-3-yl]-2-ethyl-1-oxospiro[5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-3,4'-pyrrolidine]-2'-carboxamide is sourced from PubChem (CID 24954868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).