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

C22H34FN7O5 — CID 142038949

IUPAC3-[2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]butanoylamino]-5-[4-fluorobutyl(methyl)amino]-4-oxopentanoic acid
SMILES[H]/N=C(CNc1nccn(C(CC)C(=O)NC(CC(=O)O)C(=O)CN(C)CCCCF)c1=O)\C(C)=N\[H]
InChIInChI=1S/C22H34FN7O5/c1-4-17(30-10-8-26-20(22(30)35)27-12-15(25)14(2)24)21(34)28-16(11-19(32)33)18(31)13-29(3)9-6-5-7-23/h8,10,16-17,24-25H,4-7,9,11-13H2,1-3H3,(H,26,27)(H,28,34)(H,32,33)/b24-14+,25-15-
InChIKeyXSDBCYXEWIONSX-LUWDBDBNSA-N
MW495.56 g/mol
LogP0.88
Rot. Bonds17

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

3-[2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]butanoylamino]-5-[4-fluorobutyl(methyl)amino]-4-oxopentanoic acid (PubChem CID 142038949) has the molecular formula C22H34FN7O5 and a molecular weight of 495.56 g/mol. Its IUPAC name is 3-[2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]butanoylamino]-5-[4-fluorobutyl(methyl)amino]-4-oxopentanoic acid.

Molecular Properties

Compound Name3-[2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]butanoylamino]-5-[4-fluorobutyl(methyl)amino]-4-oxopentanoic acid
PubChem CID142038949
Molecular FormulaC22H34FN7O5
Molecular Weight495.56 g/mol
Exact Mass495.26
IUPAC Name3-[2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]butanoylamino]-5-[4-fluorobutyl(methyl)amino]-4-oxopentanoic acid
SMILES[H]/N=C(CNc1nccn(C(CC)C(=O)NC(CC(=O)O)C(=O)CN(C)CCCCF)c1=O)\C(C)=N\[H]
InChIInChI=1S/C22H34FN7O5/c1-4-17(30-10-8-26-20(22(30)35)27-12-15(25)14(2)24)21(34)28-16(11-19(32)33)18(31)13-29(3)9-6-5-7-23/h8,10,16-17,24-25H,4-7,9,11-13H2,1-3H3,(H,26,27)(H,28,34)(H,32,33)/b24-14+,25-15-
InChIKeyXSDBCYXEWIONSX-LUWDBDBNSA-N
XLogP0.88
TPSA181.33 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.56
LogP ≤ 50.88
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-[4-fluorobutyl(methyl)amino]-4-oxopentanoic acid?
The IUPAC name of 3-[2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]butanoylamino]-5-[4-fluorobutyl(methyl)amino]-4-oxopentanoic acid (CID 142038949) is 3-[2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]butanoylamino]-5-[4-fluorobutyl(methyl)amino]-4-oxopentanoic acid.
What is the SMILES notation for 3-[2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]butanoylamino]-5-[4-fluorobutyl(methyl)amino]-4-oxopentanoic acid?
The canonical SMILES for 3-[2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]butanoylamino]-5-[4-fluorobutyl(methyl)amino]-4-oxopentanoic acid is [H]/N=C(CNc1nccn(C(CC)C(=O)NC(CC(=O)O)C(=O)CN(C)CCCCF)c1=O)\C(C)=N\[H].
What is the InChIKey of 3-[2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]butanoylamino]-5-[4-fluorobutyl(methyl)amino]-4-oxopentanoic acid?
The InChIKey is XSDBCYXEWIONSX-LUWDBDBNSA-N. The full InChI is InChI=1S/C22H34FN7O5/c1-4-17(30-10-8-26-20(22(30)35)27-12-15(25)14(2)24)21(34)28-16(11-19(32)33)18(31)13-29(3)9-6-5-7-23/h8,10,16-17,24-25H,4-7,9,11-13H2,1-3H3,(H,26,27)(H,28,34)(H,32,33)/b24-14+,25-15-.
What are the key properties of 3-[2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]butanoylamino]-5-[4-fluorobutyl(methyl)amino]-4-oxopentanoic acid?
3-[2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]butanoylamino]-5-[4-fluorobutyl(methyl)amino]-4-oxopentanoic acid has a molecular weight of 495.56 g/mol, XLogP of 0.88, 17 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-[4-fluorobutyl(methyl)amino]-4-oxopentanoic acid is sourced from PubChem (CID 142038949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).