[(Z)-4-amino-3-cyano-2-oxopent-3-enyl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoate

C20H25N3O5 — CID 98576086

IUPAC[(Z)-4-amino-3-cyano-2-oxopent-3-enyl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoate
SMILESC/C(N)=C(\C#N)C(=O)COC(=O)[C@H](CC(C)C)N1C(=O)[C@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C20H25N3O5/c1-11(2)8-16(20(27)28-10-17(24)15(9-21)12(3)22)23-18(25)13-6-4-5-7-14(13)19(23)26/h4-5,11,13-14,16H,6-8,10,22H2,1-3H3/b15-12-/t13-,14+,16-/m0/s1
InChIKeyPCCYXMDXUKAHGC-LGYHHDLISA-N
MW387.44 g/mol
LogP1.22
Rot. Bonds7

About [(Z)-4-amino-3-cyano-2-oxopent-3-enyl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoate

[(Z)-4-amino-3-cyano-2-oxopent-3-enyl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoate (PubChem CID 98576086) has the molecular formula C20H25N3O5 and a molecular weight of 387.44 g/mol. Its IUPAC name is [(Z)-4-amino-3-cyano-2-oxopent-3-enyl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoate.

Molecular Properties

Compound Name[(Z)-4-amino-3-cyano-2-oxopent-3-enyl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoate
PubChem CID98576086
Molecular FormulaC20H25N3O5
Molecular Weight387.44 g/mol
Exact Mass387.18
IUPAC Name[(Z)-4-amino-3-cyano-2-oxopent-3-enyl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoate
SMILESC/C(N)=C(\C#N)C(=O)COC(=O)[C@H](CC(C)C)N1C(=O)[C@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C20H25N3O5/c1-11(2)8-16(20(27)28-10-17(24)15(9-21)12(3)22)23-18(25)13-6-4-5-7-14(13)19(23)26/h4-5,11,13-14,16H,6-8,10,22H2,1-3H3/b15-12-/t13-,14+,16-/m0/s1
InChIKeyPCCYXMDXUKAHGC-LGYHHDLISA-N
XLogP1.22
TPSA130.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-4-amino-3-cyano-2-oxopent-3-enyl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoate?
The IUPAC name of [(Z)-4-amino-3-cyano-2-oxopent-3-enyl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoate (CID 98576086) is [(Z)-4-amino-3-cyano-2-oxopent-3-enyl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoate.
What is the SMILES notation for [(Z)-4-amino-3-cyano-2-oxopent-3-enyl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoate?
The canonical SMILES for [(Z)-4-amino-3-cyano-2-oxopent-3-enyl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoate is C/C(N)=C(\C#N)C(=O)COC(=O)[C@H](CC(C)C)N1C(=O)[C@H]2CC=CC[C@H]2C1=O.
What is the InChIKey of [(Z)-4-amino-3-cyano-2-oxopent-3-enyl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoate?
The InChIKey is PCCYXMDXUKAHGC-LGYHHDLISA-N. The full InChI is InChI=1S/C20H25N3O5/c1-11(2)8-16(20(27)28-10-17(24)15(9-21)12(3)22)23-18(25)13-6-4-5-7-14(13)19(23)26/h4-5,11,13-14,16H,6-8,10,22H2,1-3H3/b15-12-/t13-,14+,16-/m0/s1.
What are the key properties of [(Z)-4-amino-3-cyano-2-oxopent-3-enyl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoate?
[(Z)-4-amino-3-cyano-2-oxopent-3-enyl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoate has a molecular weight of 387.44 g/mol, XLogP of 1.22, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-4-amino-3-cyano-2-oxopent-3-enyl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoate is sourced from PubChem (CID 98576086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).