3-[2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]butanoylamino]-5-[6-fluorohexyl(methyl)amino]-4-oxopentanoic acid

C24H38FN7O5 — CID 142038950

IUPAC3-[2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]butanoylamino]-5-[6-fluorohexyl(methyl)amino]-4-oxopentanoic acid
SMILES[H]/N=C(CNc1nccn(C(CC)C(=O)NC(CC(=O)O)C(=O)CN(C)CCCCCCF)c1=O)\C(C)=N\[H]
InChIInChI=1S/C24H38FN7O5/c1-4-19(32-12-10-28-22(24(32)37)29-14-17(27)16(2)26)23(36)30-18(13-21(34)35)20(33)15-31(3)11-8-6-5-7-9-25/h10,12,18-19,26-27H,4-9,11,13-15H2,1-3H3,(H,28,29)(H,30,36)(H,34,35)/b26-16+,27-17-
InChIKeyWPBDGTGHPNDMJD-DWSYLPIJSA-N
MW523.61 g/mol
LogP1.66
Rot. Bonds19

About 3-[2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]butanoylamino]-5-[6-fluorohexyl(methyl)amino]-4-oxopentanoic acid

3-[2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]butanoylamino]-5-[6-fluorohexyl(methyl)amino]-4-oxopentanoic acid (PubChem CID 142038950) has the molecular formula C24H38FN7O5 and a molecular weight of 523.61 g/mol. Its IUPAC name is 3-[2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]butanoylamino]-5-[6-fluorohexyl(methyl)amino]-4-oxopentanoic acid.

Molecular Properties

Compound Name3-[2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]butanoylamino]-5-[6-fluorohexyl(methyl)amino]-4-oxopentanoic acid
PubChem CID142038950
Molecular FormulaC24H38FN7O5
Molecular Weight523.61 g/mol
Exact Mass523.29
IUPAC Name3-[2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]butanoylamino]-5-[6-fluorohexyl(methyl)amino]-4-oxopentanoic acid
SMILES[H]/N=C(CNc1nccn(C(CC)C(=O)NC(CC(=O)O)C(=O)CN(C)CCCCCCF)c1=O)\C(C)=N\[H]
InChIInChI=1S/C24H38FN7O5/c1-4-19(32-12-10-28-22(24(32)37)29-14-17(27)16(2)26)23(36)30-18(13-21(34)35)20(33)15-31(3)11-8-6-5-7-9-25/h10,12,18-19,26-27H,4-9,11,13-15H2,1-3H3,(H,28,29)(H,30,36)(H,34,35)/b26-16+,27-17-
InChIKeyWPBDGTGHPNDMJD-DWSYLPIJSA-N
XLogP1.66
TPSA181.33 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.61
LogP ≤ 51.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]butanoylamino]-5-[6-fluorohexyl(methyl)amino]-4-oxopentanoic acid?
The IUPAC name of 3-[2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]butanoylamino]-5-[6-fluorohexyl(methyl)amino]-4-oxopentanoic acid (CID 142038950) is 3-[2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]butanoylamino]-5-[6-fluorohexyl(methyl)amino]-4-oxopentanoic acid.
What is the SMILES notation for 3-[2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]butanoylamino]-5-[6-fluorohexyl(methyl)amino]-4-oxopentanoic acid?
The canonical SMILES for 3-[2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]butanoylamino]-5-[6-fluorohexyl(methyl)amino]-4-oxopentanoic acid is [H]/N=C(CNc1nccn(C(CC)C(=O)NC(CC(=O)O)C(=O)CN(C)CCCCCCF)c1=O)\C(C)=N\[H].
What is the InChIKey of 3-[2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]butanoylamino]-5-[6-fluorohexyl(methyl)amino]-4-oxopentanoic acid?
The InChIKey is WPBDGTGHPNDMJD-DWSYLPIJSA-N. The full InChI is InChI=1S/C24H38FN7O5/c1-4-19(32-12-10-28-22(24(32)37)29-14-17(27)16(2)26)23(36)30-18(13-21(34)35)20(33)15-31(3)11-8-6-5-7-9-25/h10,12,18-19,26-27H,4-9,11,13-15H2,1-3H3,(H,28,29)(H,30,36)(H,34,35)/b26-16+,27-17-.
What are the key properties of 3-[2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]butanoylamino]-5-[6-fluorohexyl(methyl)amino]-4-oxopentanoic acid?
3-[2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]butanoylamino]-5-[6-fluorohexyl(methyl)amino]-4-oxopentanoic acid has a molecular weight of 523.61 g/mol, XLogP of 1.66, 19 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]butanoylamino]-5-[6-fluorohexyl(methyl)amino]-4-oxopentanoic acid is sourced from PubChem (CID 142038950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).