[(Z)-[1-[[4-[1-[[3-[cyclohexyl(methyl)amino]-2-oxopropyl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]amino]oxidanium

C22H36N7O4+ — CID 142039066

IUPAC[(Z)-[1-[[4-[1-[[3-[cyclohexyl(methyl)amino]-2-oxopropyl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]amino]oxidanium
SMILES[H]/N=C(C)/C(CNc1nccn(C(CC)C(=O)NCC(=O)CN(C)C2CCCCC2)c1=O)=N\[OH2+]
InChIInChI=1S/C22H35N7O4/c1-4-19(21(31)26-12-17(30)14-28(3)16-8-6-5-7-9-16)29-11-10-24-20(22(29)32)25-13-18(27-33)15(2)23/h10-11,16,19,23,33H,4-9,12-14H2,1-3H3,(H,24,25)(H,26,31)/p+1/b23-15+,27-18-
InChIKeyCVNOPODOOSNPQR-SPOPVUIMSA-O
MW462.58 g/mol
LogP0.68
Rot. Bonds12

About [(Z)-[1-[[4-[1-[[3-[cyclohexyl(methyl)amino]-2-oxopropyl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]amino]oxidanium

[(Z)-[1-[[4-[1-[[3-[cyclohexyl(methyl)amino]-2-oxopropyl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]amino]oxidanium (PubChem CID 142039066) has the molecular formula C22H36N7O4+ and a molecular weight of 462.58 g/mol. Its IUPAC name is [(Z)-[1-[[4-[1-[[3-[cyclohexyl(methyl)amino]-2-oxopropyl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]amino]oxidanium.

Molecular Properties

Compound Name[(Z)-[1-[[4-[1-[[3-[cyclohexyl(methyl)amino]-2-oxopropyl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]amino]oxidanium
PubChem CID142039066
Molecular FormulaC22H36N7O4+
Molecular Weight462.58 g/mol
Exact Mass462.28
IUPAC Name[(Z)-[1-[[4-[1-[[3-[cyclohexyl(methyl)amino]-2-oxopropyl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]amino]oxidanium
SMILES[H]/N=C(C)/C(CNc1nccn(C(CC)C(=O)NCC(=O)CN(C)C2CCCCC2)c1=O)=N\[OH2+]
InChIInChI=1S/C22H35N7O4/c1-4-19(21(31)26-12-17(30)14-28(3)16-8-6-5-7-9-16)29-11-10-24-20(22(29)32)25-13-18(27-33)15(2)23/h10-11,16,19,23,33H,4-9,12-14H2,1-3H3,(H,24,25)(H,26,31)/p+1/b23-15+,27-18-
InChIKeyCVNOPODOOSNPQR-SPOPVUIMSA-O
XLogP0.68
TPSA155.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(Z)-[1-[[4-[1-[[3-[cyclohexyl(methyl)amino]-2-oxopropyl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]amino]oxidanium with MolForge

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Related Compounds

N-[3-[cyclohexyl(methyl)amino]-2-oxopropyl]-2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]butanamide
CID 88938553
2-[3-[[(3Z)-2-imino-3-methoxyiminobutyl]amino]-2-oxopyrazin-1-yl]-N-(2-oxopropyl)butanamide
CID 89257532
2-[3-[[(3Z)-3-hydroxyimino-2-iminobutyl]amino]-2-oxopyrazin-1-yl]-N-(2-oxopropyl)butanamide
CID 136436639
(2S)-N-[3-(7-azabicyclo[2.2.1]heptan-7-yl)-2-oxopropyl]-2-[3-[[(3Z)-3-hydroxyimino-2-iminobutyl]amino]-2-oxopyrazin-1-yl]butanamide
CID 136436641
2-[5-[[(3Z)-3-hydroxyimino-2-iminobutyl]amino]-6-oxo-2,3-dihydropyrazin-1-yl]-N-[4-[methyl(prop-2-enyl)amino]-3-oxobutan-2-yl]butanamide
CID 136436653
N-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxopropyl]-2-[3-[[(3Z)-3-hydroxyimino-2-methyliminobutyl]amino]-2-oxopyrazin-1-yl]butanamide
CID 136436661
2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]-N-(2-oxopropyl)butanamide
CID 142039095
[4-imino-6-[[3-oxo-4-[(2S)-1-oxo-1-[(2-oxo-3-pyrrolidin-1-ylpropyl)amino]butan-2-yl]pyrazin-2-yl]amino]hexan-3-ylidene]azanide
CID 142039138
N-[3-[cyclohexyl(methyl)amino]-2-oxopropyl]-2-[3-[[(2Z)-2-hydroxyimino-3-iminobutyl]amino]-2-oxopyrazin-1-yl]butanamide
CID 142039067
(2S)-2-[3-(3,4-diiminohexylamino)-2-oxopyrazin-1-yl]-N-(2-oxo-3-pyrrolidin-1-ylpropyl)butanamide
CID 142039139

Frequently Asked Questions

What is the IUPAC name of [(Z)-[1-[[4-[1-[[3-[cyclohexyl(methyl)amino]-2-oxopropyl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]amino]oxidanium?
The IUPAC name of [(Z)-[1-[[4-[1-[[3-[cyclohexyl(methyl)amino]-2-oxopropyl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]amino]oxidanium (CID 142039066) is [(Z)-[1-[[4-[1-[[3-[cyclohexyl(methyl)amino]-2-oxopropyl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]amino]oxidanium.
What is the SMILES notation for [(Z)-[1-[[4-[1-[[3-[cyclohexyl(methyl)amino]-2-oxopropyl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]amino]oxidanium?
The canonical SMILES for [(Z)-[1-[[4-[1-[[3-[cyclohexyl(methyl)amino]-2-oxopropyl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]amino]oxidanium is [H]/N=C(C)/C(CNc1nccn(C(CC)C(=O)NCC(=O)CN(C)C2CCCCC2)c1=O)=N\[OH2+].
What is the InChIKey of [(Z)-[1-[[4-[1-[[3-[cyclohexyl(methyl)amino]-2-oxopropyl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]amino]oxidanium?
The InChIKey is CVNOPODOOSNPQR-SPOPVUIMSA-O. The full InChI is InChI=1S/C22H35N7O4/c1-4-19(21(31)26-12-17(30)14-28(3)16-8-6-5-7-9-16)29-11-10-24-20(22(29)32)25-13-18(27-33)15(2)23/h10-11,16,19,23,33H,4-9,12-14H2,1-3H3,(H,24,25)(H,26,31)/p+1/b23-15+,27-18-.
What are the key properties of [(Z)-[1-[[4-[1-[[3-[cyclohexyl(methyl)amino]-2-oxopropyl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]amino]oxidanium?
[(Z)-[1-[[4-[1-[[3-[cyclohexyl(methyl)amino]-2-oxopropyl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]amino]oxidanium has a molecular weight of 462.58 g/mol, XLogP of 0.68, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[1-[[4-[1-[[3-[cyclohexyl(methyl)amino]-2-oxopropyl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]amino]oxidanium is sourced from PubChem (CID 142039066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).