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

C46H63N9O8 — CID 24951669

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

(2'S,6S,7aS)-1'-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-ethyl-1-oxo-6-phenoxyspiro[5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-3,4'-pyrrolidine]-2'-carboxamide (PubChem CID 24951669) has the molecular formula C46H63N9O8 and a molecular weight of 870.06 g/mol. Its IUPAC name is (2'S,6S,7aS)-1'-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-ethyl-1-oxo-6-phenoxyspiro[5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-3,4'-pyrrolidine]-2'-carboxamide.

Molecular Properties

• Compound Name: (2'S,6S,7aS)-1'-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-ethyl-1-oxo-6-phenoxyspiro[5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-3,4'-pyrrolidine]-2'-carboxamide
• PubChem CID: 24951669
• Molecular Formula: C46H63N9O8
• Molecular Weight: 870.06 g/mol
• Exact Mass: 869.48
• IUPAC Name: (2'S,6S,7aS)-1'-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-ethyl-1-oxo-6-phenoxyspiro[5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-3,4'-pyrrolidine]-2'-carboxamide
• SMILES: CCCC(NC(=O)[C@@H]1CC2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)N(CC)C(=O)[C@@H]1C[C@H](Oc3ccccc3)CN12)C(=O)C(=O)NC1CC1
• InChI: InChI=1S/C46H63N9O8/c1-6-14-32(37(56)42(60)49-29-19-20-29)50-40(58)35-24-46(54(7-2)43(61)34-23-31(26-55(34)46)63-30-17-12-9-13-18-30)27-53(35)44(62)38(45(3,4)5)52-41(59)36(28-15-10-8-11-16-28)51-39(57)33-25-47-21-22-48-33/h9,12-13,17-18,21-22,25,28-29,31-32,34-36,38H,6-8,10-11,14-16,19-20,23-24,26-27H2,1-5H3,(H,49,60)(H,50,58)(H,51,57)(H,52,59)/t31-,32?,34-,35-,36-,38+,46?/m0/s1
• InChIKey: TTWFCEKQACWYGL-HOCVOEMQSA-N
• XLogP: 2.50
• TPSA: 212.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	870.06
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2'S,6S,7aS)-1'-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-ethyl-1-oxo-6-phenoxyspiro[5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-3,4'-pyrrolidine]-2'-carboxamide (CID 24951669) is (2'S,6S,7aS)-1'-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-ethyl-1-oxo-6-phenoxyspiro[5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-3,4'-pyrrolidine]-2'-carboxamide.

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

The canonical SMILES for (2'S,6S,7aS)-1'-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-ethyl-1-oxo-6-phenoxyspiro[5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-3,4'-pyrrolidine]-2'-carboxamide is CCCC(NC(=O)[C@@H]1CC2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)N(CC)C(=O)[C@@H]1C[C@H](Oc3ccccc3)CN12)C(=O)C(=O)NC1CC1.

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

The InChIKey is TTWFCEKQACWYGL-HOCVOEMQSA-N. The full InChI is InChI=1S/C46H63N9O8/c1-6-14-32(37(56)42(60)49-29-19-20-29)50-40(58)35-24-46(54(7-2)43(61)34-23-31(26-55(34)46)63-30-17-12-9-13-18-30)27-53(35)44(62)38(45(3,4)5)52-41(59)36(28-15-10-8-11-16-28)51-39(57)33-25-47-21-22-48-33/h9,12-13,17-18,21-22,25,28-29,31-32,34-36,38H,6-8,10-11,14-16,19-20,23-24,26-27H2,1-5H3,(H,49,60)(H,50,58)(H,51,57)(H,52,59)/t31-,32?,34-,35-,36-,38+,46?/m0/s1.

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

(2'S,6S,7aS)-1'-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-ethyl-1-oxo-6-phenoxyspiro[5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-3,4'-pyrrolidine]-2'-carboxamide has a molecular weight of 870.06 g/mol, XLogP of 2.50, 16 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2'S,6S,7aS)-1'-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-ethyl-1-oxo-6-phenoxyspiro[5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-3,4'-pyrrolidine]-2'-carboxamide is sourced from PubChem (CID 24951669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).