N-[3-[cyclohexyl(methyl)amino]-2-oxopropyl]-2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]butanamide

C22H35N7O3 — CID 88938553

IUPACN-[3-[cyclohexyl(methyl)amino]-2-oxopropyl]-2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]butanamide
SMILES[H]/N=C(CNc1nccn(C(CC)C(=O)NCC(=O)CN(C)C2CCCCC2)c1=O)\C(C)=N\[H]
InChIInChI=1S/C22H35N7O3/c1-4-19(29-11-10-25-20(22(29)32)26-13-18(24)15(2)23)21(31)27-12-17(30)14-28(3)16-8-6-5-7-9-16/h10-11,16,19,23-24H,4-9,12-14H2,1-3H3,(H,25,26)(H,27,31)/b23-15+,24-18-
InChIKeyONCZBGJUAFLQHP-YPTSKYFGSA-N
MW445.57 g/mol
LogP1.62
Rot. Bonds12

About N-[3-[cyclohexyl(methyl)amino]-2-oxopropyl]-2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]butanamide

N-[3-[cyclohexyl(methyl)amino]-2-oxopropyl]-2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]butanamide (PubChem CID 88938553) has the molecular formula C22H35N7O3 and a molecular weight of 445.57 g/mol. Its IUPAC name is N-[3-[cyclohexyl(methyl)amino]-2-oxopropyl]-2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]butanamide.

Molecular Properties

Compound NameN-[3-[cyclohexyl(methyl)amino]-2-oxopropyl]-2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]butanamide
PubChem CID88938553
Molecular FormulaC22H35N7O3
Molecular Weight445.57 g/mol
Exact Mass445.28
IUPAC NameN-[3-[cyclohexyl(methyl)amino]-2-oxopropyl]-2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]butanamide
SMILES[H]/N=C(CNc1nccn(C(CC)C(=O)NCC(=O)CN(C)C2CCCCC2)c1=O)\C(C)=N\[H]
InChIInChI=1S/C22H35N7O3/c1-4-19(29-11-10-25-20(22(29)32)26-13-18(24)15(2)23)21(31)27-12-17(30)14-28(3)16-8-6-5-7-9-16/h10-11,16,19,23-24H,4-9,12-14H2,1-3H3,(H,25,26)(H,27,31)/b23-15+,24-18-
InChIKeyONCZBGJUAFLQHP-YPTSKYFGSA-N
XLogP1.62
TPSA144.03 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 51.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[cyclohexyl(methyl)amino]-2-oxopropyl]-2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]butanamide?
The IUPAC name of N-[3-[cyclohexyl(methyl)amino]-2-oxopropyl]-2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]butanamide (CID 88938553) is N-[3-[cyclohexyl(methyl)amino]-2-oxopropyl]-2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]butanamide.
What is the SMILES notation for N-[3-[cyclohexyl(methyl)amino]-2-oxopropyl]-2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]butanamide?
The canonical SMILES for N-[3-[cyclohexyl(methyl)amino]-2-oxopropyl]-2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]butanamide is [H]/N=C(CNc1nccn(C(CC)C(=O)NCC(=O)CN(C)C2CCCCC2)c1=O)\C(C)=N\[H].
What is the InChIKey of N-[3-[cyclohexyl(methyl)amino]-2-oxopropyl]-2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]butanamide?
The InChIKey is ONCZBGJUAFLQHP-YPTSKYFGSA-N. The full InChI is InChI=1S/C22H35N7O3/c1-4-19(29-11-10-25-20(22(29)32)26-13-18(24)15(2)23)21(31)27-12-17(30)14-28(3)16-8-6-5-7-9-16/h10-11,16,19,23-24H,4-9,12-14H2,1-3H3,(H,25,26)(H,27,31)/b23-15+,24-18-.
What are the key properties of N-[3-[cyclohexyl(methyl)amino]-2-oxopropyl]-2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]butanamide?
N-[3-[cyclohexyl(methyl)amino]-2-oxopropyl]-2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]butanamide has a molecular weight of 445.57 g/mol, XLogP of 1.62, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[cyclohexyl(methyl)amino]-2-oxopropyl]-2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]butanamide is sourced from PubChem (CID 88938553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).