diethyl-[(4S)-4-[3-[(5-methylpyrazine-2-carbonyl)-propylamino]propanoylamino]pentyl]azanium

C21H38N5O2+ — CID 7293187

IUPACdiethyl-[(4S)-4-[3-[(5-methylpyrazine-2-carbonyl)-propylamino]propanoylamino]pentyl]azanium
SMILESCCCN(CCC(=O)N[C@@H](C)CCC[NH+](CC)CC)C(=O)c1cnc(C)cn1
InChIInChI=1S/C21H37N5O2/c1-6-12-26(21(28)19-16-22-18(5)15-23-19)14-11-20(27)24-17(4)10-9-13-25(7-2)8-3/h15-17H,6-14H2,1-5H3,(H,24,27)/p+1/t17-/m0/s1
InChIKeyRKUYAKLAEMBTFU-KRWDZBQOSA-O
MW392.57 g/mol
LogP1.24
Rot. Bonds13

About diethyl-[(4S)-4-[3-[(5-methylpyrazine-2-carbonyl)-propylamino]propanoylamino]pentyl]azanium

diethyl-[(4S)-4-[3-[(5-methylpyrazine-2-carbonyl)-propylamino]propanoylamino]pentyl]azanium (PubChem CID 7293187) has the molecular formula C21H38N5O2+ and a molecular weight of 392.57 g/mol. Its IUPAC name is diethyl-[(4S)-4-[3-[(5-methylpyrazine-2-carbonyl)-propylamino]propanoylamino]pentyl]azanium.

Molecular Properties

Compound Namediethyl-[(4S)-4-[3-[(5-methylpyrazine-2-carbonyl)-propylamino]propanoylamino]pentyl]azanium
PubChem CID7293187
Molecular FormulaC21H38N5O2+
Molecular Weight392.57 g/mol
Exact Mass392.30
IUPAC Namediethyl-[(4S)-4-[3-[(5-methylpyrazine-2-carbonyl)-propylamino]propanoylamino]pentyl]azanium
SMILESCCCN(CCC(=O)N[C@@H](C)CCC[NH+](CC)CC)C(=O)c1cnc(C)cn1
InChIInChI=1S/C21H37N5O2/c1-6-12-26(21(28)19-16-22-18(5)15-23-19)14-11-20(27)24-17(4)10-9-13-25(7-2)8-3/h15-17H,6-14H2,1-5H3,(H,24,27)/p+1/t17-/m0/s1
InChIKeyRKUYAKLAEMBTFU-KRWDZBQOSA-O
XLogP1.24
TPSA79.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.57
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of diethyl-[(4S)-4-[3-[(5-methylpyrazine-2-carbonyl)-propylamino]propanoylamino]pentyl]azanium?
The IUPAC name of diethyl-[(4S)-4-[3-[(5-methylpyrazine-2-carbonyl)-propylamino]propanoylamino]pentyl]azanium (CID 7293187) is diethyl-[(4S)-4-[3-[(5-methylpyrazine-2-carbonyl)-propylamino]propanoylamino]pentyl]azanium.
What is the SMILES notation for diethyl-[(4S)-4-[3-[(5-methylpyrazine-2-carbonyl)-propylamino]propanoylamino]pentyl]azanium?
The canonical SMILES for diethyl-[(4S)-4-[3-[(5-methylpyrazine-2-carbonyl)-propylamino]propanoylamino]pentyl]azanium is CCCN(CCC(=O)N[C@@H](C)CCC[NH+](CC)CC)C(=O)c1cnc(C)cn1.
What is the InChIKey of diethyl-[(4S)-4-[3-[(5-methylpyrazine-2-carbonyl)-propylamino]propanoylamino]pentyl]azanium?
The InChIKey is RKUYAKLAEMBTFU-KRWDZBQOSA-O. The full InChI is InChI=1S/C21H37N5O2/c1-6-12-26(21(28)19-16-22-18(5)15-23-19)14-11-20(27)24-17(4)10-9-13-25(7-2)8-3/h15-17H,6-14H2,1-5H3,(H,24,27)/p+1/t17-/m0/s1.
What are the key properties of diethyl-[(4S)-4-[3-[(5-methylpyrazine-2-carbonyl)-propylamino]propanoylamino]pentyl]azanium?
diethyl-[(4S)-4-[3-[(5-methylpyrazine-2-carbonyl)-propylamino]propanoylamino]pentyl]azanium has a molecular weight of 392.57 g/mol, XLogP of 1.24, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[(4S)-4-[3-[(5-methylpyrazine-2-carbonyl)-propylamino]propanoylamino]pentyl]azanium is sourced from PubChem (CID 7293187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).