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

C23H37N7O5 — CID 88938490

IUPAC3-[2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]butanoylamino]-5-[methyl(pentyl)amino]-4-oxopentanoic acid
SMILES[H]/N=C(CNc1nccn(C(CC)C(=O)NC(CC(=O)O)C(=O)CN(C)CCCCC)c1=O)\C(C)=N\[H]
InChIInChI=1S/C23H37N7O5/c1-5-7-8-10-29(4)14-19(31)17(12-20(32)33)28-22(34)18(6-2)30-11-9-26-21(23(30)35)27-13-16(25)15(3)24/h9,11,17-18,24-25H,5-8,10,12-14H2,1-4H3,(H,26,27)(H,28,34)(H,32,33)/b24-15+,25-16-
InChIKeyISIREWUVHUZLDJ-WFUJBAORSA-N
MW491.59 g/mol
LogP1.32
Rot. Bonds17

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

3-[2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]butanoylamino]-5-[methyl(pentyl)amino]-4-oxopentanoic acid (PubChem CID 88938490) has the molecular formula C23H37N7O5 and a molecular weight of 491.59 g/mol. Its IUPAC name is 3-[2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]butanoylamino]-5-[methyl(pentyl)amino]-4-oxopentanoic acid.

Molecular Properties

Compound Name3-[2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]butanoylamino]-5-[methyl(pentyl)amino]-4-oxopentanoic acid
PubChem CID88938490
Molecular FormulaC23H37N7O5
Molecular Weight491.59 g/mol
Exact Mass491.29
IUPAC Name3-[2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]butanoylamino]-5-[methyl(pentyl)amino]-4-oxopentanoic acid
SMILES[H]/N=C(CNc1nccn(C(CC)C(=O)NC(CC(=O)O)C(=O)CN(C)CCCCC)c1=O)\C(C)=N\[H]
InChIInChI=1S/C23H37N7O5/c1-5-7-8-10-29(4)14-19(31)17(12-20(32)33)28-22(34)18(6-2)30-11-9-26-21(23(30)35)27-13-16(25)15(3)24/h9,11,17-18,24-25H,5-8,10,12-14H2,1-4H3,(H,26,27)(H,28,34)(H,32,33)/b24-15+,25-16-
InChIKeyISIREWUVHUZLDJ-WFUJBAORSA-N
XLogP1.32
TPSA181.33 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 51.32
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'}

Analyze 3-[2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]butanoylamino]-5-[methyl(pentyl)amino]-4-oxopentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]butanoylamino]-5-[methyl(pentyl)amino]-4-oxopentanoic acid?
The IUPAC name of 3-[2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]butanoylamino]-5-[methyl(pentyl)amino]-4-oxopentanoic acid (CID 88938490) is 3-[2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]butanoylamino]-5-[methyl(pentyl)amino]-4-oxopentanoic acid.
What is the SMILES notation for 3-[2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]butanoylamino]-5-[methyl(pentyl)amino]-4-oxopentanoic acid?
The canonical SMILES for 3-[2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]butanoylamino]-5-[methyl(pentyl)amino]-4-oxopentanoic acid is [H]/N=C(CNc1nccn(C(CC)C(=O)NC(CC(=O)O)C(=O)CN(C)CCCCC)c1=O)\C(C)=N\[H].
What is the InChIKey of 3-[2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]butanoylamino]-5-[methyl(pentyl)amino]-4-oxopentanoic acid?
The InChIKey is ISIREWUVHUZLDJ-WFUJBAORSA-N. The full InChI is InChI=1S/C23H37N7O5/c1-5-7-8-10-29(4)14-19(31)17(12-20(32)33)28-22(34)18(6-2)30-11-9-26-21(23(30)35)27-13-16(25)15(3)24/h9,11,17-18,24-25H,5-8,10,12-14H2,1-4H3,(H,26,27)(H,28,34)(H,32,33)/b24-15+,25-16-.
What are the key properties of 3-[2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]butanoylamino]-5-[methyl(pentyl)amino]-4-oxopentanoic acid?
3-[2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]butanoylamino]-5-[methyl(pentyl)amino]-4-oxopentanoic acid has a molecular weight of 491.59 g/mol, XLogP of 1.32, 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-[methyl(pentyl)amino]-4-oxopentanoic acid is sourced from PubChem (CID 88938490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).