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

C25H41N7O5 — CID 88938493

IUPAC3-[2-[3-(2,3-diiminobutylamino)-5-ethyl-2-oxopyrazin-1-yl]butanoylamino]-5-[methyl(pentyl)amino]-4-oxopentanoic acid
SMILES[H]/N=C(CNc1nc(CC)cn(C(CC)C(=O)NC(CC(=O)O)C(=O)CN(C)CCCCC)c1=O)\C(C)=N\[H]
InChIInChI=1S/C25H41N7O5/c1-6-9-10-11-31(5)15-21(33)19(12-22(34)35)30-24(36)20(8-3)32-14-17(7-2)29-23(25(32)37)28-13-18(27)16(4)26/h14,19-20,26-27H,6-13,15H2,1-5H3,(H,28,29)(H,30,36)(H,34,35)/b26-16+,27-18-
InChIKeyBWAUIKWSBBGMPG-COBSCTLGSA-N
MW519.65 g/mol
LogP1.88
Rot. Bonds18

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

3-[2-[3-(2,3-diiminobutylamino)-5-ethyl-2-oxopyrazin-1-yl]butanoylamino]-5-[methyl(pentyl)amino]-4-oxopentanoic acid (PubChem CID 88938493) has the molecular formula C25H41N7O5 and a molecular weight of 519.65 g/mol. Its IUPAC name is 3-[2-[3-(2,3-diiminobutylamino)-5-ethyl-2-oxopyrazin-1-yl]butanoylamino]-5-[methyl(pentyl)amino]-4-oxopentanoic acid.

Molecular Properties

Compound Name3-[2-[3-(2,3-diiminobutylamino)-5-ethyl-2-oxopyrazin-1-yl]butanoylamino]-5-[methyl(pentyl)amino]-4-oxopentanoic acid
PubChem CID88938493
Molecular FormulaC25H41N7O5
Molecular Weight519.65 g/mol
Exact Mass519.32
IUPAC Name3-[2-[3-(2,3-diiminobutylamino)-5-ethyl-2-oxopyrazin-1-yl]butanoylamino]-5-[methyl(pentyl)amino]-4-oxopentanoic acid
SMILES[H]/N=C(CNc1nc(CC)cn(C(CC)C(=O)NC(CC(=O)O)C(=O)CN(C)CCCCC)c1=O)\C(C)=N\[H]
InChIInChI=1S/C25H41N7O5/c1-6-9-10-11-31(5)15-21(33)19(12-22(34)35)30-24(36)20(8-3)32-14-17(7-2)29-23(25(32)37)28-13-18(27)16(4)26/h14,19-20,26-27H,6-13,15H2,1-5H3,(H,28,29)(H,30,36)(H,34,35)/b26-16+,27-18-
InChIKeyBWAUIKWSBBGMPG-COBSCTLGSA-N
XLogP1.88
TPSA181.33 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.65
LogP ≤ 51.88
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'}

Analyze 3-[2-[3-(2,3-diiminobutylamino)-5-ethyl-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)-5-ethyl-2-oxopyrazin-1-yl]butanoylamino]-5-[methyl(pentyl)amino]-4-oxopentanoic acid?
The IUPAC name of 3-[2-[3-(2,3-diiminobutylamino)-5-ethyl-2-oxopyrazin-1-yl]butanoylamino]-5-[methyl(pentyl)amino]-4-oxopentanoic acid (CID 88938493) is 3-[2-[3-(2,3-diiminobutylamino)-5-ethyl-2-oxopyrazin-1-yl]butanoylamino]-5-[methyl(pentyl)amino]-4-oxopentanoic acid.
What is the SMILES notation for 3-[2-[3-(2,3-diiminobutylamino)-5-ethyl-2-oxopyrazin-1-yl]butanoylamino]-5-[methyl(pentyl)amino]-4-oxopentanoic acid?
The canonical SMILES for 3-[2-[3-(2,3-diiminobutylamino)-5-ethyl-2-oxopyrazin-1-yl]butanoylamino]-5-[methyl(pentyl)amino]-4-oxopentanoic acid is [H]/N=C(CNc1nc(CC)cn(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)-5-ethyl-2-oxopyrazin-1-yl]butanoylamino]-5-[methyl(pentyl)amino]-4-oxopentanoic acid?
The InChIKey is BWAUIKWSBBGMPG-COBSCTLGSA-N. The full InChI is InChI=1S/C25H41N7O5/c1-6-9-10-11-31(5)15-21(33)19(12-22(34)35)30-24(36)20(8-3)32-14-17(7-2)29-23(25(32)37)28-13-18(27)16(4)26/h14,19-20,26-27H,6-13,15H2,1-5H3,(H,28,29)(H,30,36)(H,34,35)/b26-16+,27-18-.
What are the key properties of 3-[2-[3-(2,3-diiminobutylamino)-5-ethyl-2-oxopyrazin-1-yl]butanoylamino]-5-[methyl(pentyl)amino]-4-oxopentanoic acid?
3-[2-[3-(2,3-diiminobutylamino)-5-ethyl-2-oxopyrazin-1-yl]butanoylamino]-5-[methyl(pentyl)amino]-4-oxopentanoic acid has a molecular weight of 519.65 g/mol, XLogP of 1.88, 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)-5-ethyl-2-oxopyrazin-1-yl]butanoylamino]-5-[methyl(pentyl)amino]-4-oxopentanoic acid is sourced from PubChem (CID 88938493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).