5-(1,3-dihydroisoindol-2-yl)-3-[2-[2-(2,3-diiminobutylimino)-3-hydroxy-1,3-dihydropyrazin-4-yl]butanoylamino]-4-oxopentanoic acid

C25H33N7O5 — CID 142038960

IUPAC5-(1,3-dihydroisoindol-2-yl)-3-[2-[2-(2,3-diiminobutylimino)-3-hydroxy-1,3-dihydropyrazin-4-yl]butanoylamino]-4-oxopentanoic acid
SMILES[H]/N=C(C/N=C1\NC=CN(C(CC)C(=O)NC(CC(=O)O)C(=O)CN2Cc3ccccc3C2)C1O)\C(C)=N\[H]
InChIInChI=1S/C25H33N7O5/c1-3-20(32-9-8-28-23(25(32)37)29-11-18(27)15(2)26)24(36)30-19(10-22(34)35)21(33)14-31-12-16-6-4-5-7-17(16)13-31/h4-9,19-20,25-27,37H,3,10-14H2,1-2H3,(H,28,29)(H,30,36)(H,34,35)/b26-15+,27-18-
InChIKeyFXYBQLGNQFANTL-CIUWNPIFSA-N
MW511.58 g/mol
LogP0.46
Rot. Bonds12

About 5-(1,3-dihydroisoindol-2-yl)-3-[2-[2-(2,3-diiminobutylimino)-3-hydroxy-1,3-dihydropyrazin-4-yl]butanoylamino]-4-oxopentanoic acid

5-(1,3-dihydroisoindol-2-yl)-3-[2-[2-(2,3-diiminobutylimino)-3-hydroxy-1,3-dihydropyrazin-4-yl]butanoylamino]-4-oxopentanoic acid (PubChem CID 142038960) has the molecular formula C25H33N7O5 and a molecular weight of 511.58 g/mol. Its IUPAC name is 5-(1,3-dihydroisoindol-2-yl)-3-[2-[2-(2,3-diiminobutylimino)-3-hydroxy-1,3-dihydropyrazin-4-yl]butanoylamino]-4-oxopentanoic acid.

Molecular Properties

Compound Name5-(1,3-dihydroisoindol-2-yl)-3-[2-[2-(2,3-diiminobutylimino)-3-hydroxy-1,3-dihydropyrazin-4-yl]butanoylamino]-4-oxopentanoic acid
PubChem CID142038960
Molecular FormulaC25H33N7O5
Molecular Weight511.58 g/mol
Exact Mass511.25
IUPAC Name5-(1,3-dihydroisoindol-2-yl)-3-[2-[2-(2,3-diiminobutylimino)-3-hydroxy-1,3-dihydropyrazin-4-yl]butanoylamino]-4-oxopentanoic acid
SMILES[H]/N=C(C/N=C1\NC=CN(C(CC)C(=O)NC(CC(=O)O)C(=O)CN2Cc3ccccc3C2)C1O)\C(C)=N\[H]
InChIInChI=1S/C25H33N7O5/c1-3-20(32-9-8-28-23(25(32)37)29-11-18(27)15(2)26)24(36)30-19(10-22(34)35)21(33)14-31-12-16-6-4-5-7-17(16)13-31/h4-9,19-20,25-27,37H,3,10-14H2,1-2H3,(H,28,29)(H,30,36)(H,34,35)/b26-15+,27-18-
InChIKeyFXYBQLGNQFANTL-CIUWNPIFSA-N
XLogP0.46
TPSA182.27 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.58
LogP ≤ 50.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-dihydroisoindol-2-yl)-3-[2-[2-(2,3-diiminobutylimino)-3-hydroxy-1,3-dihydropyrazin-4-yl]butanoylamino]-4-oxopentanoic acid?
The IUPAC name of 5-(1,3-dihydroisoindol-2-yl)-3-[2-[2-(2,3-diiminobutylimino)-3-hydroxy-1,3-dihydropyrazin-4-yl]butanoylamino]-4-oxopentanoic acid (CID 142038960) is 5-(1,3-dihydroisoindol-2-yl)-3-[2-[2-(2,3-diiminobutylimino)-3-hydroxy-1,3-dihydropyrazin-4-yl]butanoylamino]-4-oxopentanoic acid.
What is the SMILES notation for 5-(1,3-dihydroisoindol-2-yl)-3-[2-[2-(2,3-diiminobutylimino)-3-hydroxy-1,3-dihydropyrazin-4-yl]butanoylamino]-4-oxopentanoic acid?
The canonical SMILES for 5-(1,3-dihydroisoindol-2-yl)-3-[2-[2-(2,3-diiminobutylimino)-3-hydroxy-1,3-dihydropyrazin-4-yl]butanoylamino]-4-oxopentanoic acid is [H]/N=C(C/N=C1\NC=CN(C(CC)C(=O)NC(CC(=O)O)C(=O)CN2Cc3ccccc3C2)C1O)\C(C)=N\[H].
What is the InChIKey of 5-(1,3-dihydroisoindol-2-yl)-3-[2-[2-(2,3-diiminobutylimino)-3-hydroxy-1,3-dihydropyrazin-4-yl]butanoylamino]-4-oxopentanoic acid?
The InChIKey is FXYBQLGNQFANTL-CIUWNPIFSA-N. The full InChI is InChI=1S/C25H33N7O5/c1-3-20(32-9-8-28-23(25(32)37)29-11-18(27)15(2)26)24(36)30-19(10-22(34)35)21(33)14-31-12-16-6-4-5-7-17(16)13-31/h4-9,19-20,25-27,37H,3,10-14H2,1-2H3,(H,28,29)(H,30,36)(H,34,35)/b26-15+,27-18-.
What are the key properties of 5-(1,3-dihydroisoindol-2-yl)-3-[2-[2-(2,3-diiminobutylimino)-3-hydroxy-1,3-dihydropyrazin-4-yl]butanoylamino]-4-oxopentanoic acid?
5-(1,3-dihydroisoindol-2-yl)-3-[2-[2-(2,3-diiminobutylimino)-3-hydroxy-1,3-dihydropyrazin-4-yl]butanoylamino]-4-oxopentanoic acid has a molecular weight of 511.58 g/mol, XLogP of 0.46, 12 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-dihydroisoindol-2-yl)-3-[2-[2-(2,3-diiminobutylimino)-3-hydroxy-1,3-dihydropyrazin-4-yl]butanoylamino]-4-oxopentanoic acid is sourced from PubChem (CID 142038960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).