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

C23H36FN7O5 — CID 88938456

IUPAC3-[2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]butanoylamino]-5-[5-fluoropentyl(methyl)amino]-4-oxopentanoic acid
SMILES[H]/N=C(CNc1nccn(C(CC)C(=O)NC(CC(=O)O)C(=O)CN(C)CCCCCF)c1=O)\C(C)=N\[H]
InChIInChI=1S/C23H36FN7O5/c1-4-18(31-11-9-27-21(23(31)36)28-13-16(26)15(2)25)22(35)29-17(12-20(33)34)19(32)14-30(3)10-7-5-6-8-24/h9,11,17-18,25-26H,4-8,10,12-14H2,1-3H3,(H,27,28)(H,29,35)(H,33,34)/b25-15+,26-16-
InChIKeyQLFYAJLNSVGZID-NCSHVNCESA-N
MW509.58 g/mol
LogP1.27
Rot. Bonds18

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

3-[2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]butanoylamino]-5-[5-fluoropentyl(methyl)amino]-4-oxopentanoic acid (PubChem CID 88938456) has the molecular formula C23H36FN7O5 and a molecular weight of 509.58 g/mol. Its IUPAC name is 3-[2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]butanoylamino]-5-[5-fluoropentyl(methyl)amino]-4-oxopentanoic acid.

Molecular Properties

Compound Name3-[2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]butanoylamino]-5-[5-fluoropentyl(methyl)amino]-4-oxopentanoic acid
PubChem CID88938456
Molecular FormulaC23H36FN7O5
Molecular Weight509.58 g/mol
Exact Mass509.28
IUPAC Name3-[2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]butanoylamino]-5-[5-fluoropentyl(methyl)amino]-4-oxopentanoic acid
SMILES[H]/N=C(CNc1nccn(C(CC)C(=O)NC(CC(=O)O)C(=O)CN(C)CCCCCF)c1=O)\C(C)=N\[H]
InChIInChI=1S/C23H36FN7O5/c1-4-18(31-11-9-27-21(23(31)36)28-13-16(26)15(2)25)22(35)29-17(12-20(33)34)19(32)14-30(3)10-7-5-6-8-24/h9,11,17-18,25-26H,4-8,10,12-14H2,1-3H3,(H,27,28)(H,29,35)(H,33,34)/b25-15+,26-16-
InChIKeyQLFYAJLNSVGZID-NCSHVNCESA-N
XLogP1.27
TPSA181.33 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.58
LogP ≤ 51.27
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-[5-fluoropentyl(methyl)amino]-4-oxopentanoic acid?
The IUPAC name of 3-[2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]butanoylamino]-5-[5-fluoropentyl(methyl)amino]-4-oxopentanoic acid (CID 88938456) is 3-[2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]butanoylamino]-5-[5-fluoropentyl(methyl)amino]-4-oxopentanoic acid.
What is the SMILES notation for 3-[2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]butanoylamino]-5-[5-fluoropentyl(methyl)amino]-4-oxopentanoic acid?
The canonical SMILES for 3-[2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]butanoylamino]-5-[5-fluoropentyl(methyl)amino]-4-oxopentanoic acid is [H]/N=C(CNc1nccn(C(CC)C(=O)NC(CC(=O)O)C(=O)CN(C)CCCCCF)c1=O)\C(C)=N\[H].
What is the InChIKey of 3-[2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]butanoylamino]-5-[5-fluoropentyl(methyl)amino]-4-oxopentanoic acid?
The InChIKey is QLFYAJLNSVGZID-NCSHVNCESA-N. The full InChI is InChI=1S/C23H36FN7O5/c1-4-18(31-11-9-27-21(23(31)36)28-13-16(26)15(2)25)22(35)29-17(12-20(33)34)19(32)14-30(3)10-7-5-6-8-24/h9,11,17-18,25-26H,4-8,10,12-14H2,1-3H3,(H,27,28)(H,29,35)(H,33,34)/b25-15+,26-16-.
What are the key properties of 3-[2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]butanoylamino]-5-[5-fluoropentyl(methyl)amino]-4-oxopentanoic acid?
3-[2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]butanoylamino]-5-[5-fluoropentyl(methyl)amino]-4-oxopentanoic acid has a molecular weight of 509.58 g/mol, XLogP of 1.27, 18 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-[5-fluoropentyl(methyl)amino]-4-oxopentanoic acid is sourced from PubChem (CID 88938456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).