ethyl 3-[[2-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-oxopiperazin-1-yl]acetyl]amino]-5-methylhexanoate

C22H33N5O5 — CID 18321667

IUPACethyl 3-[[2-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-oxopiperazin-1-yl]acetyl]amino]-5-methylhexanoate
SMILESCCOC(=O)CC(CC(C)C)NC(=O)CN1CCN(c2ccc(/C(N)=N/O)cc2)CC1=O
InChIInChI=1S/C22H33N5O5/c1-4-32-21(30)12-17(11-15(2)3)24-19(28)13-27-10-9-26(14-20(27)29)18-7-5-16(6-8-18)22(23)25-31/h5-8,15,17,31H,4,9-14H2,1-3H3,(H2,23,25)(H,24,28)
InChIKeyWLZRUQUMKQKEAL-UHFFFAOYSA-N
MW447.54 g/mol
LogP0.91
Rot. Bonds10

About ethyl 3-[[2-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-oxopiperazin-1-yl]acetyl]amino]-5-methylhexanoate

ethyl 3-[[2-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-oxopiperazin-1-yl]acetyl]amino]-5-methylhexanoate (PubChem CID 18321667) has the molecular formula C22H33N5O5 and a molecular weight of 447.54 g/mol. Its IUPAC name is ethyl 3-[[2-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-oxopiperazin-1-yl]acetyl]amino]-5-methylhexanoate.

Molecular Properties

Compound Nameethyl 3-[[2-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-oxopiperazin-1-yl]acetyl]amino]-5-methylhexanoate
PubChem CID18321667
Molecular FormulaC22H33N5O5
Molecular Weight447.54 g/mol
Exact Mass447.25
IUPAC Nameethyl 3-[[2-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-oxopiperazin-1-yl]acetyl]amino]-5-methylhexanoate
SMILESCCOC(=O)CC(CC(C)C)NC(=O)CN1CCN(c2ccc(/C(N)=N/O)cc2)CC1=O
InChIInChI=1S/C22H33N5O5/c1-4-32-21(30)12-17(11-15(2)3)24-19(28)13-27-10-9-26(14-20(27)29)18-7-5-16(6-8-18)22(23)25-31/h5-8,15,17,31H,4,9-14H2,1-3H3,(H2,23,25)(H,24,28)
InChIKeyWLZRUQUMKQKEAL-UHFFFAOYSA-N
XLogP0.91
TPSA137.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(butoxycarbonylamino)-3-[[2-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-oxopiperazin-1-yl]acetyl]amino]propanoate
CID 18328841
(2S)-3-[[2-[4-[4-(N'-hydroxycarbamimidoyl)phenyl]-2-oxopiperazin-1-yl]acetyl]amino]-2-[(4-methoxyphenyl)sulfonylamino]propanoic acid
CID 173256918
(2S)-2-(benzenesulfonamido)-3-[[2-[4-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-2-oxopiperazin-1-yl]acetyl]amino]propanoic acid
CID 173252202
3-(1,3-benzodioxol-5-yl)-3-[[2-[4-[4-(N-ethoxycarbonylcarbamimidoyl)phenyl]-2-oxopiperazin-1-yl]acetyl]amino]propanoic acid
CID 173254561
acetic acid;ethyl (2S)-2-(butylsulfonylamino)-3-[[2-[4-(4-carbamimidoylphenyl)-2-oxopiperazin-1-yl]acetyl]amino]propanoate
CID 160939217
acetic acid;3-[[2-[4-(4-carbamimidoylphenyl)-2-oxopiperazin-1-yl]acetyl]amino]-3-pyridin-2-ylpropanoic acid
CID 70154204
N-(1-amino-4-methylpentan-2-yl)-2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetamide
CID 119587832
ethyl 3-[[(3S)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate
CID 10948832
4-(4-ethylpiperazin-1-yl)-N'-hydroxybenzenecarboximidamide;trihydrochloride
CID 139714848
ethyl (2S)-2-(benzenesulfonamido)-3-[[2-[4-[4-(N-ethoxycarbonylcarbamimidoyl)phenyl]-2-oxopiperazin-1-yl]acetyl]amino]propanoate
CID 154053435
ethyl 2-[4-[3-[4-(N'-hydroxycarbamimidoyl)anilino]-3-oxopropyl]piperazin-1-yl]acetate
CID 91079732
3-[[2-[4-(4-cyanophenyl)-2-oxopiperazin-1-yl]acetyl]amino]-3-cyclohexylpropanoic acid
CID 70155931

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-oxopiperazin-1-yl]acetyl]amino]-5-methylhexanoate?
The IUPAC name of ethyl 3-[[2-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-oxopiperazin-1-yl]acetyl]amino]-5-methylhexanoate (CID 18321667) is ethyl 3-[[2-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-oxopiperazin-1-yl]acetyl]amino]-5-methylhexanoate.
What is the SMILES notation for ethyl 3-[[2-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-oxopiperazin-1-yl]acetyl]amino]-5-methylhexanoate?
The canonical SMILES for ethyl 3-[[2-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-oxopiperazin-1-yl]acetyl]amino]-5-methylhexanoate is CCOC(=O)CC(CC(C)C)NC(=O)CN1CCN(c2ccc(/C(N)=N/O)cc2)CC1=O.
What is the InChIKey of ethyl 3-[[2-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-oxopiperazin-1-yl]acetyl]amino]-5-methylhexanoate?
The InChIKey is WLZRUQUMKQKEAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O5/c1-4-32-21(30)12-17(11-15(2)3)24-19(28)13-27-10-9-26(14-20(27)29)18-7-5-16(6-8-18)22(23)25-31/h5-8,15,17,31H,4,9-14H2,1-3H3,(H2,23,25)(H,24,28).
What are the key properties of ethyl 3-[[2-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-oxopiperazin-1-yl]acetyl]amino]-5-methylhexanoate?
ethyl 3-[[2-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-oxopiperazin-1-yl]acetyl]amino]-5-methylhexanoate has a molecular weight of 447.54 g/mol, XLogP of 0.91, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-oxopiperazin-1-yl]acetyl]amino]-5-methylhexanoate is sourced from PubChem (CID 18321667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).