acetic acid;3-[[2-[4-(4-carbamimidoylphenyl)-2-oxopiperazin-1-yl]acetyl]amino]-3-pyridin-2-ylpropanoic acid

C23H28N6O6 — CID 70154204

IUPACacetic acid;3-[[2-[4-(4-carbamimidoylphenyl)-2-oxopiperazin-1-yl]acetyl]amino]-3-pyridin-2-ylpropanoic acid
SMILESCC(=O)O.[H]/N=C(\N)c1ccc(N2CCN(CC(=O)NC(CC(=O)O)c3ccccn3)C(=O)C2)cc1
InChIInChI=1S/C21H24N6O4.C2H4O2/c22-21(23)14-4-6-15(7-5-14)26-9-10-27(19(29)13-26)12-18(28)25-17(11-20(30)31)16-3-1-2-8-24-16;1-2(3)4/h1-8,17H,9-13H2,(H3,22,23)(H,25,28)(H,30,31);1H3,(H,3,4)
InChIKeyWKFXSPKNBRMEEJ-UHFFFAOYSA-N
MW484.51 g/mol
LogP0.44
Rot. Bonds8

About acetic acid;3-[[2-[4-(4-carbamimidoylphenyl)-2-oxopiperazin-1-yl]acetyl]amino]-3-pyridin-2-ylpropanoic acid

acetic acid;3-[[2-[4-(4-carbamimidoylphenyl)-2-oxopiperazin-1-yl]acetyl]amino]-3-pyridin-2-ylpropanoic acid (PubChem CID 70154204) has the molecular formula C23H28N6O6 and a molecular weight of 484.51 g/mol. Its IUPAC name is acetic acid;3-[[2-[4-(4-carbamimidoylphenyl)-2-oxopiperazin-1-yl]acetyl]amino]-3-pyridin-2-ylpropanoic acid.

Molecular Properties

Compound Nameacetic acid;3-[[2-[4-(4-carbamimidoylphenyl)-2-oxopiperazin-1-yl]acetyl]amino]-3-pyridin-2-ylpropanoic acid
PubChem CID70154204
Molecular FormulaC23H28N6O6
Molecular Weight484.51 g/mol
Exact Mass484.21
IUPAC Nameacetic acid;3-[[2-[4-(4-carbamimidoylphenyl)-2-oxopiperazin-1-yl]acetyl]amino]-3-pyridin-2-ylpropanoic acid
SMILESCC(=O)O.[H]/N=C(\N)c1ccc(N2CCN(CC(=O)NC(CC(=O)O)c3ccccn3)C(=O)C2)cc1
InChIInChI=1S/C21H24N6O4.C2H4O2/c22-21(23)14-4-6-15(7-5-14)26-9-10-27(19(29)13-26)12-18(28)25-17(11-20(30)31)16-3-1-2-8-24-16;1-2(3)4/h1-8,17H,9-13H2,(H3,22,23)(H,25,28)(H,30,31);1H3,(H,3,4)
InChIKeyWKFXSPKNBRMEEJ-UHFFFAOYSA-N
XLogP0.44
TPSA190.01 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.51
LogP ≤ 50.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

acetic acid;ethyl (2S)-2-(butylsulfonylamino)-3-[[2-[4-(4-carbamimidoylphenyl)-2-oxopiperazin-1-yl]acetyl]amino]propanoate
CID 160939217
3-(1,3-benzodioxol-5-yl)-3-[[2-[4-[4-(N-ethoxycarbonylcarbamimidoyl)phenyl]-2-oxopiperazin-1-yl]acetyl]amino]propanoic acid
CID 173254561
3-[[2-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]acetyl]amino]pentanedioic acid
CID 18989483
3-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]-3-phenylpropanoic acid
CID 54262459
3-[[4-[2-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)ethylamino]-4-oxobutanoyl]amino]-3-pyridin-2-ylpropanoic acid
CID 15389505
ethyl 3-[[2-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-oxopiperazin-1-yl]acetyl]amino]-5-methylhexanoate
CID 18321667
2-(4-benzhydrylsulfonyl-2-oxopiperazin-1-yl)-N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 57104254
(3S)-3-[[2-[(4S)-4-(4-carbamimidoylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-3-(4-ethoxyphenyl)propanoic acid
CID 70247709
ethyl (2S)-2-(benzenesulfonamido)-3-[[2-[4-[4-(N-ethoxycarbonylcarbamimidoyl)phenyl]-2-oxopiperazin-1-yl]acetyl]amino]propanoate
CID 154053435
(2S)-2-(benzenesulfonamido)-3-[[2-[4-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-2-oxopiperazin-1-yl]acetyl]amino]propanoic acid
CID 173252202
3-[[4-(4-carbamimidoyl-N-methylanilino)-4-oxobutanoyl]amino]-3-phenylpropanoic acid
CID 19742237
3-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]-3-(4-methoxyphenyl)propanoic acid
CID 70279078

Frequently Asked Questions

What is the IUPAC name of acetic acid;3-[[2-[4-(4-carbamimidoylphenyl)-2-oxopiperazin-1-yl]acetyl]amino]-3-pyridin-2-ylpropanoic acid?
The IUPAC name of acetic acid;3-[[2-[4-(4-carbamimidoylphenyl)-2-oxopiperazin-1-yl]acetyl]amino]-3-pyridin-2-ylpropanoic acid (CID 70154204) is acetic acid;3-[[2-[4-(4-carbamimidoylphenyl)-2-oxopiperazin-1-yl]acetyl]amino]-3-pyridin-2-ylpropanoic acid.
What is the SMILES notation for acetic acid;3-[[2-[4-(4-carbamimidoylphenyl)-2-oxopiperazin-1-yl]acetyl]amino]-3-pyridin-2-ylpropanoic acid?
The canonical SMILES for acetic acid;3-[[2-[4-(4-carbamimidoylphenyl)-2-oxopiperazin-1-yl]acetyl]amino]-3-pyridin-2-ylpropanoic acid is CC(=O)O.[H]/N=C(\N)c1ccc(N2CCN(CC(=O)NC(CC(=O)O)c3ccccn3)C(=O)C2)cc1.
What is the InChIKey of acetic acid;3-[[2-[4-(4-carbamimidoylphenyl)-2-oxopiperazin-1-yl]acetyl]amino]-3-pyridin-2-ylpropanoic acid?
The InChIKey is WKFXSPKNBRMEEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O4.C2H4O2/c22-21(23)14-4-6-15(7-5-14)26-9-10-27(19(29)13-26)12-18(28)25-17(11-20(30)31)16-3-1-2-8-24-16;1-2(3)4/h1-8,17H,9-13H2,(H3,22,23)(H,25,28)(H,30,31);1H3,(H,3,4).
What are the key properties of acetic acid;3-[[2-[4-(4-carbamimidoylphenyl)-2-oxopiperazin-1-yl]acetyl]amino]-3-pyridin-2-ylpropanoic acid?
acetic acid;3-[[2-[4-(4-carbamimidoylphenyl)-2-oxopiperazin-1-yl]acetyl]amino]-3-pyridin-2-ylpropanoic acid has a molecular weight of 484.51 g/mol, XLogP of 0.44, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;3-[[2-[4-(4-carbamimidoylphenyl)-2-oxopiperazin-1-yl]acetyl]amino]-3-pyridin-2-ylpropanoic acid is sourced from PubChem (CID 70154204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).