[4-[[4-[1-[[1-carboxy-4-[4-fluorobutyl(methyl)amino]-3-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]azanium

C22H35FN7O5+ — CID 142039023

IUPAC[4-[[4-[1-[[1-carboxy-4-[4-fluorobutyl(methyl)amino]-3-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]azanium
SMILES[H]/N=C(/CNc1nccn(C(CC)C(=O)NC(CC(=O)O)C(=O)CN(C)CCCCF)c1=O)C(C)=[NH2+]
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)/p+1/b24-14?,25-15-
InChIKeyXSDBCYXEWIONSX-YMTQIILDSA-O
MW496.56 g/mol
LogP-0.94
Rot. Bonds17

About [4-[[4-[1-[[1-carboxy-4-[4-fluorobutyl(methyl)amino]-3-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]azanium

[4-[[4-[1-[[1-carboxy-4-[4-fluorobutyl(methyl)amino]-3-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]azanium (PubChem CID 142039023) has the molecular formula C22H35FN7O5+ and a molecular weight of 496.56 g/mol. Its IUPAC name is [4-[[4-[1-[[1-carboxy-4-[4-fluorobutyl(methyl)amino]-3-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]azanium.

Molecular Properties

Compound Name[4-[[4-[1-[[1-carboxy-4-[4-fluorobutyl(methyl)amino]-3-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]azanium
PubChem CID142039023
Molecular FormulaC22H35FN7O5+
Molecular Weight496.56 g/mol
Exact Mass496.27
IUPAC Name[4-[[4-[1-[[1-carboxy-4-[4-fluorobutyl(methyl)amino]-3-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]azanium
SMILES[H]/N=C(/CNc1nccn(C(CC)C(=O)NC(CC(=O)O)C(=O)CN(C)CCCCF)c1=O)C(C)=[NH2+]
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)/p+1/b24-14?,25-15-
InChIKeyXSDBCYXEWIONSX-YMTQIILDSA-O
XLogP-0.94
TPSA183.07 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.56
LogP ≤ 5-0.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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 [4-[[4-[1-[[1-carboxy-4-[4-fluorobutyl(methyl)amino]-3-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]azanium 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 [4-[[4-[1-[[1-carboxy-4-[4-fluorobutyl(methyl)amino]-3-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]azanium?
The IUPAC name of [4-[[4-[1-[[1-carboxy-4-[4-fluorobutyl(methyl)amino]-3-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]azanium (CID 142039023) is [4-[[4-[1-[[1-carboxy-4-[4-fluorobutyl(methyl)amino]-3-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]azanium.
What is the SMILES notation for [4-[[4-[1-[[1-carboxy-4-[4-fluorobutyl(methyl)amino]-3-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]azanium?
The canonical SMILES for [4-[[4-[1-[[1-carboxy-4-[4-fluorobutyl(methyl)amino]-3-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]azanium is [H]/N=C(/CNc1nccn(C(CC)C(=O)NC(CC(=O)O)C(=O)CN(C)CCCCF)c1=O)C(C)=[NH2+].
What is the InChIKey of [4-[[4-[1-[[1-carboxy-4-[4-fluorobutyl(methyl)amino]-3-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]azanium?
The InChIKey is XSDBCYXEWIONSX-YMTQIILDSA-O. 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)/p+1/b24-14?,25-15-.
What are the key properties of [4-[[4-[1-[[1-carboxy-4-[4-fluorobutyl(methyl)amino]-3-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]azanium?
[4-[[4-[1-[[1-carboxy-4-[4-fluorobutyl(methyl)amino]-3-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]azanium has a molecular weight of 496.56 g/mol, XLogP of -0.94, 17 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[1-[[1-carboxy-4-[4-fluorobutyl(methyl)amino]-3-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]azanium is sourced from PubChem (CID 142039023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).