2-[[4-[4-[[(Z)-2,4-diaminopent-2-enoyl]amino]phenyl]cyclohexanecarbonyl]amino]-2-methylpropanoic acid

C22H32N4O4 — CID 143736750

IUPAC2-[[4-[4-[[(Z)-2,4-diaminopent-2-enoyl]amino]phenyl]cyclohexanecarbonyl]amino]-2-methylpropanoic acid
SMILESCC(N)/C=C(\N)C(=O)Nc1ccc(C2CCC(C(=O)NC(C)(C)C(=O)O)CC2)cc1
InChIInChI=1S/C22H32N4O4/c1-13(23)12-18(24)20(28)25-17-10-8-15(9-11-17)14-4-6-16(7-5-14)19(27)26-22(2,3)21(29)30/h8-14,16H,4-7,23-24H2,1-3H3,(H,25,28)(H,26,27)(H,29,30)/b18-12-
InChIKeyYEKZWSXVMWIXLM-PDGQHHTCSA-N
MW416.52 g/mol
LogP2.07
Rot. Bonds7

About 2-[[4-[4-[[(Z)-2,4-diaminopent-2-enoyl]amino]phenyl]cyclohexanecarbonyl]amino]-2-methylpropanoic acid

2-[[4-[4-[[(Z)-2,4-diaminopent-2-enoyl]amino]phenyl]cyclohexanecarbonyl]amino]-2-methylpropanoic acid (PubChem CID 143736750) has the molecular formula C22H32N4O4 and a molecular weight of 416.52 g/mol. Its IUPAC name is 2-[[4-[4-[[(Z)-2,4-diaminopent-2-enoyl]amino]phenyl]cyclohexanecarbonyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[4-[4-[[(Z)-2,4-diaminopent-2-enoyl]amino]phenyl]cyclohexanecarbonyl]amino]-2-methylpropanoic acid
PubChem CID143736750
Molecular FormulaC22H32N4O4
Molecular Weight416.52 g/mol
Exact Mass416.24
IUPAC Name2-[[4-[4-[[(Z)-2,4-diaminopent-2-enoyl]amino]phenyl]cyclohexanecarbonyl]amino]-2-methylpropanoic acid
SMILESCC(N)/C=C(\N)C(=O)Nc1ccc(C2CCC(C(=O)NC(C)(C)C(=O)O)CC2)cc1
InChIInChI=1S/C22H32N4O4/c1-13(23)12-18(24)20(28)25-17-10-8-15(9-11-17)14-4-6-16(7-5-14)19(27)26-22(2,3)21(29)30/h8-14,16H,4-7,23-24H2,1-3H3,(H,25,28)(H,26,27)(H,29,30)/b18-12-
InChIKeyYEKZWSXVMWIXLM-PDGQHHTCSA-N
XLogP2.07
TPSA147.54 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 52.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[[4-[4-[[(Z)-2,4-diaminopent-2-enoyl]amino]phenyl]cyclohexanecarbonyl]amino]-2-methylpropanoic 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 2-[[4-[4-[[(Z)-2,4-diaminopent-2-enoyl]amino]phenyl]cyclohexanecarbonyl]amino]-2-methylpropanoic acid?
The IUPAC name of 2-[[4-[4-[[(Z)-2,4-diaminopent-2-enoyl]amino]phenyl]cyclohexanecarbonyl]amino]-2-methylpropanoic acid (CID 143736750) is 2-[[4-[4-[[(Z)-2,4-diaminopent-2-enoyl]amino]phenyl]cyclohexanecarbonyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[4-[4-[[(Z)-2,4-diaminopent-2-enoyl]amino]phenyl]cyclohexanecarbonyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 2-[[4-[4-[[(Z)-2,4-diaminopent-2-enoyl]amino]phenyl]cyclohexanecarbonyl]amino]-2-methylpropanoic acid is CC(N)/C=C(\N)C(=O)Nc1ccc(C2CCC(C(=O)NC(C)(C)C(=O)O)CC2)cc1.
What is the InChIKey of 2-[[4-[4-[[(Z)-2,4-diaminopent-2-enoyl]amino]phenyl]cyclohexanecarbonyl]amino]-2-methylpropanoic acid?
The InChIKey is YEKZWSXVMWIXLM-PDGQHHTCSA-N. The full InChI is InChI=1S/C22H32N4O4/c1-13(23)12-18(24)20(28)25-17-10-8-15(9-11-17)14-4-6-16(7-5-14)19(27)26-22(2,3)21(29)30/h8-14,16H,4-7,23-24H2,1-3H3,(H,25,28)(H,26,27)(H,29,30)/b18-12-.
What are the key properties of 2-[[4-[4-[[(Z)-2,4-diaminopent-2-enoyl]amino]phenyl]cyclohexanecarbonyl]amino]-2-methylpropanoic acid?
2-[[4-[4-[[(Z)-2,4-diaminopent-2-enoyl]amino]phenyl]cyclohexanecarbonyl]amino]-2-methylpropanoic acid has a molecular weight of 416.52 g/mol, XLogP of 2.07, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-[[(Z)-2,4-diaminopent-2-enoyl]amino]phenyl]cyclohexanecarbonyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 143736750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).