methyl (2S,3R)-2-[[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetyl]amino]-3-methylpentanoate

C23H38N4O4+2 — CID 8917626

IUPACmethyl (2S,3R)-2-[[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetyl]amino]-3-methylpentanoate
SMILESCC[C@@H](C)[C@H](NC(=O)C[NH+]1CC[NH+](CC(=O)Nc2c(C)cccc2C)CC1)C(=O)OC
InChIInChI=1S/C23H36N4O4/c1-6-16(2)22(23(30)31-5)25-20(29)15-27-12-10-26(11-13-27)14-19(28)24-21-17(3)8-7-9-18(21)4/h7-9,16,22H,6,10-15H2,1-5H3,(H,24,28)(H,25,29)/p+2/t16-,22+/m1/s1
InChIKeyYWAJWUSOZMJGKB-ZHRRBRCNSA-P
MW434.58 g/mol
LogP-1.27
Rot. Bonds9

About methyl (2S,3R)-2-[[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetyl]amino]-3-methylpentanoate

methyl (2S,3R)-2-[[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetyl]amino]-3-methylpentanoate (PubChem CID 8917626) has the molecular formula C23H38N4O4+2 and a molecular weight of 434.58 g/mol. Its IUPAC name is methyl (2S,3R)-2-[[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetyl]amino]-3-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-2-[[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetyl]amino]-3-methylpentanoate
PubChem CID8917626
Molecular FormulaC23H38N4O4+2
Molecular Weight434.58 g/mol
Exact Mass434.29
IUPAC Namemethyl (2S,3R)-2-[[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetyl]amino]-3-methylpentanoate
SMILESCC[C@@H](C)[C@H](NC(=O)C[NH+]1CC[NH+](CC(=O)Nc2c(C)cccc2C)CC1)C(=O)OC
InChIInChI=1S/C23H36N4O4/c1-6-16(2)22(23(30)31-5)25-20(29)15-27-12-10-26(11-13-27)14-19(28)24-21-17(3)8-7-9-18(21)4/h7-9,16,22H,6,10-15H2,1-5H3,(H,24,28)(H,25,29)/p+2/t16-,22+/m1/s1
InChIKeyYWAJWUSOZMJGKB-ZHRRBRCNSA-P
XLogP-1.27
TPSA93.38 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 5-1.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2R,3R)-2-[[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetyl]amino]-3-methylpentanoate
CID 8917633
methyl (2R,3S)-3-methyl-2-[[2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]pentanoate
CID 8597807
[2-(2,6-dimethylanilino)-2-oxoethyl]-[2-[[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-methylazanium
CID 8793798
N-(2,6-dimethylphenyl)-2-[4-[2-[[(2R)-5-methylhexan-2-yl]amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
CID 8917691
methyl (2R,3S)-3-methyl-2-[[2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetyl]amino]pentanoate
CID 8621746
methyl (2S,3R)-2-[[2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]-3-methylpentanoate
CID 8997792
2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-methylphenyl)acetamide
CID 9435717
methyl (2S,3R)-2-[[2-(4-benzoylpiperazin-1-ium-1-yl)acetyl]amino]-3-methylpentanoate
CID 8597256
methyl (2S,3S)-3-methyl-2-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]pentanoate
CID 8692094
methyl (2R,3R)-2-[[2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]-3-methylpentanoate
CID 8972318
N-(2,6-dimethylphenyl)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8744806
2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-hexylacetamide
CID 8917672

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-2-[[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetyl]amino]-3-methylpentanoate?
The IUPAC name of methyl (2S,3R)-2-[[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetyl]amino]-3-methylpentanoate (CID 8917626) is methyl (2S,3R)-2-[[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetyl]amino]-3-methylpentanoate.
What is the SMILES notation for methyl (2S,3R)-2-[[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetyl]amino]-3-methylpentanoate?
The canonical SMILES for methyl (2S,3R)-2-[[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetyl]amino]-3-methylpentanoate is CC[C@@H](C)[C@H](NC(=O)C[NH+]1CC[NH+](CC(=O)Nc2c(C)cccc2C)CC1)C(=O)OC.
What is the InChIKey of methyl (2S,3R)-2-[[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetyl]amino]-3-methylpentanoate?
The InChIKey is YWAJWUSOZMJGKB-ZHRRBRCNSA-P. The full InChI is InChI=1S/C23H36N4O4/c1-6-16(2)22(23(30)31-5)25-20(29)15-27-12-10-26(11-13-27)14-19(28)24-21-17(3)8-7-9-18(21)4/h7-9,16,22H,6,10-15H2,1-5H3,(H,24,28)(H,25,29)/p+2/t16-,22+/m1/s1.
What are the key properties of methyl (2S,3R)-2-[[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetyl]amino]-3-methylpentanoate?
methyl (2S,3R)-2-[[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetyl]amino]-3-methylpentanoate has a molecular weight of 434.58 g/mol, XLogP of -1.27, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-2-[[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetyl]amino]-3-methylpentanoate is sourced from PubChem (CID 8917626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).