(2'S,7aS)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1'-[(2S)-3,3-dimethyl-2-[[2-(pyrazine-2-carbonylamino)acetyl]amino]butanoyl]-1-oxo-2-prop-2-enylspiro[5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-3,4'-pyrrolidine]-2'-carboxamide

C35H49N9O7 — CID 89271322

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

(2'S,7aS)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1'-[(2S)-3,3-dimethyl-2-[[2-(pyrazine-2-carbonylamino)acetyl]amino]butanoyl]-1-oxo-2-prop-2-enylspiro[5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-3,4'-pyrrolidine]-2'-carboxamide (PubChem CID 89271322) has the molecular formula C35H49N9O7 and a molecular weight of 707.83 g/mol. Its IUPAC name is (2'S,7aS)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1'-[(2S)-3,3-dimethyl-2-[[2-(pyrazine-2-carbonylamino)acetyl]amino]butanoyl]-1-oxo-2-prop-2-enylspiro[5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-3,4'-pyrrolidine]-2'-carboxamide.

Molecular Properties

• Compound Name: (2'S,7aS)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1'-[(2S)-3,3-dimethyl-2-[[2-(pyrazine-2-carbonylamino)acetyl]amino]butanoyl]-1-oxo-2-prop-2-enylspiro[5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-3,4'-pyrrolidine]-2'-carboxamide
• PubChem CID: 89271322
• Molecular Formula: C35H49N9O7
• Molecular Weight: 707.83 g/mol
• Exact Mass: 707.38
• IUPAC Name: (2'S,7aS)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1'-[(2S)-3,3-dimethyl-2-[[2-(pyrazine-2-carbonylamino)acetyl]amino]butanoyl]-1-oxo-2-prop-2-enylspiro[5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-3,4'-pyrrolidine]-2'-carboxamide
• SMILES: C=CCN1C(=O)[C@@H]2CCCN2C12C[C@@H](C(=O)NC(CCC)C(=O)C(=O)NC1CC1)N(C(=O)[C@@H](NC(=O)CNC(=O)c1cnccn1)C(C)(C)C)C2
• InChI: InChI=1S/C35H49N9O7/c1-6-9-22(27(46)31(49)39-21-11-12-21)40-30(48)25-17-35(43-16-8-10-24(43)32(50)44(35)15-7-2)20-42(25)33(51)28(34(3,4)5)41-26(45)19-38-29(47)23-18-36-13-14-37-23/h7,13-14,18,21-22,24-25,28H,2,6,8-12,15-17,19-20H2,1,3-5H3,(H,38,47)(H,39,49)(H,40,48)(H,41,45)/t22?,24-,25-,28+,35?/m0/s1
• InChIKey: XMNGHZHZGDJVNZ-XXFYPCDCSA-N
• XLogP: -0.34
• TPSA: 203.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	707.83
LogP ≤ 5	-0.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2'S,7aS)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1'-[(2S)-3,3-dimethyl-2-[[2-(pyrazine-2-carbonylamino)acetyl]amino]butanoyl]-1-oxo-2-prop-2-enylspiro[5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-3,4'-pyrrolidine]-2'-carboxamide (CID 89271322) is (2'S,7aS)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1'-[(2S)-3,3-dimethyl-2-[[2-(pyrazine-2-carbonylamino)acetyl]amino]butanoyl]-1-oxo-2-prop-2-enylspiro[5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-3,4'-pyrrolidine]-2'-carboxamide.

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

The canonical SMILES for (2'S,7aS)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1'-[(2S)-3,3-dimethyl-2-[[2-(pyrazine-2-carbonylamino)acetyl]amino]butanoyl]-1-oxo-2-prop-2-enylspiro[5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-3,4'-pyrrolidine]-2'-carboxamide is C=CCN1C(=O)[C@@H]2CCCN2C12C[C@@H](C(=O)NC(CCC)C(=O)C(=O)NC1CC1)N(C(=O)[C@@H](NC(=O)CNC(=O)c1cnccn1)C(C)(C)C)C2.

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

The InChIKey is XMNGHZHZGDJVNZ-XXFYPCDCSA-N. The full InChI is InChI=1S/C35H49N9O7/c1-6-9-22(27(46)31(49)39-21-11-12-21)40-30(48)25-17-35(43-16-8-10-24(43)32(50)44(35)15-7-2)20-42(25)33(51)28(34(3,4)5)41-26(45)19-38-29(47)23-18-36-13-14-37-23/h7,13-14,18,21-22,24-25,28H,2,6,8-12,15-17,19-20H2,1,3-5H3,(H,38,47)(H,39,49)(H,40,48)(H,41,45)/t22?,24-,25-,28+,35?/m0/s1.

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

(2'S,7aS)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1'-[(2S)-3,3-dimethyl-2-[[2-(pyrazine-2-carbonylamino)acetyl]amino]butanoyl]-1-oxo-2-prop-2-enylspiro[5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-3,4'-pyrrolidine]-2'-carboxamide has a molecular weight of 707.83 g/mol, XLogP of -0.34, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2'S,7aS)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1'-[(2S)-3,3-dimethyl-2-[[2-(pyrazine-2-carbonylamino)acetyl]amino]butanoyl]-1-oxo-2-prop-2-enylspiro[5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-3,4'-pyrrolidine]-2'-carboxamide is sourced from PubChem (CID 89271322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).