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

C42H63N9O7 — CID 69241104

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

(2'S,7aR)-1'-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-6-methyl-1,2-dioxoheptan-3-yl]-2-ethyl-1-oxospiro[5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-3,4'-pyrrolidine]-2'-carboxamide (PubChem CID 69241104) has the molecular formula C42H63N9O7 and a molecular weight of 806.02 g/mol. Its IUPAC name is (2'S,7aR)-1'-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-6-methyl-1,2-dioxoheptan-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,7aR)-1'-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-6-methyl-1,2-dioxoheptan-3-yl]-2-ethyl-1-oxospiro[5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-3,4'-pyrrolidine]-2'-carboxamide
• PubChem CID: 69241104
• Molecular Formula: C42H63N9O7
• Molecular Weight: 806.02 g/mol
• Exact Mass: 805.49
• IUPAC Name: (2'S,7aR)-1'-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-6-methyl-1,2-dioxoheptan-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(CCC(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/C42H63N9O7/c1-7-50-39(57)30-14-11-21-51(30)42(50)22-31(36(54)46-28(18-15-25(2)3)33(52)38(56)45-27-16-17-27)49(24-42)40(58)34(41(4,5)6)48-37(55)32(26-12-9-8-10-13-26)47-35(53)29-23-43-19-20-44-29/h19-20,23,25-28,30-32,34H,7-18,21-22,24H2,1-6H3,(H,45,56)(H,46,54)(H,47,53)(H,48,55)/t28?,30-,31+,32+,34-,42?/m1/s1
• InChIKey: OHXFEJAZVBCEDA-OPOLNMQLSA-N
• XLogP: 2.08
• TPSA: 203.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	806.02
LogP ≤ 5	2.08
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,7aR)-1'-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-6-methyl-1,2-dioxoheptan-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,7aR)-1'-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-6-methyl-1,2-dioxoheptan-3-yl]-2-ethyl-1-oxospiro[5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-3,4'-pyrrolidine]-2'-carboxamide (CID 69241104) is (2'S,7aR)-1'-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-6-methyl-1,2-dioxoheptan-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,7aR)-1'-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-6-methyl-1,2-dioxoheptan-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,7aR)-1'-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-6-methyl-1,2-dioxoheptan-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(CCC(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,7aR)-1'-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-6-methyl-1,2-dioxoheptan-3-yl]-2-ethyl-1-oxospiro[5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-3,4'-pyrrolidine]-2'-carboxamide?

The InChIKey is OHXFEJAZVBCEDA-OPOLNMQLSA-N. The full InChI is InChI=1S/C42H63N9O7/c1-7-50-39(57)30-14-11-21-51(30)42(50)22-31(36(54)46-28(18-15-25(2)3)33(52)38(56)45-27-16-17-27)49(24-42)40(58)34(41(4,5)6)48-37(55)32(26-12-9-8-10-13-26)47-35(53)29-23-43-19-20-44-29/h19-20,23,25-28,30-32,34H,7-18,21-22,24H2,1-6H3,(H,45,56)(H,46,54)(H,47,53)(H,48,55)/t28?,30-,31+,32+,34-,42?/m1/s1.

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

(2'S,7aR)-1'-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-6-methyl-1,2-dioxoheptan-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 806.02 g/mol, XLogP of 2.08, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2'S,7aR)-1'-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-6-methyl-1,2-dioxoheptan-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 69241104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).