[1-[(2S)-2-[[4-[(Z)-N'-hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl] 2-ethoxyacetate

C20H28N4O6 — CID 174427793

IUPAC[1-[(2S)-2-[[4-[(Z)-N'-hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl] 2-ethoxyacetate
SMILESCCOCC(=O)OC1CCN(C(=O)[C@H](C)NC(=O)c2ccc(/C(N)=N/O)cc2)CC1
InChIInChI=1S/C20H28N4O6/c1-3-29-12-17(25)30-16-8-10-24(11-9-16)20(27)13(2)22-19(26)15-6-4-14(5-7-15)18(21)23-28/h4-7,13,16,28H,3,8-12H2,1-2H3,(H2,21,23)(H,22,26)/t13-/m0/s1
InChIKeyWGYUUPWKHZJAKF-ZDUSSCGKSA-N
MW420.47 g/mol
LogP0.47
Rot. Bonds8

About [1-[(2S)-2-[[4-[(Z)-N'-hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl] 2-ethoxyacetate

[1-[(2S)-2-[[4-[(Z)-N'-hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl] 2-ethoxyacetate (PubChem CID 174427793) has the molecular formula C20H28N4O6 and a molecular weight of 420.47 g/mol. Its IUPAC name is [1-[(2S)-2-[[4-[(Z)-N'-hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl] 2-ethoxyacetate.

Molecular Properties

Compound Name[1-[(2S)-2-[[4-[(Z)-N'-hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl] 2-ethoxyacetate
PubChem CID174427793
Molecular FormulaC20H28N4O6
Molecular Weight420.47 g/mol
Exact Mass420.20
IUPAC Name[1-[(2S)-2-[[4-[(Z)-N'-hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl] 2-ethoxyacetate
SMILESCCOCC(=O)OC1CCN(C(=O)[C@H](C)NC(=O)c2ccc(/C(N)=N/O)cc2)CC1
InChIInChI=1S/C20H28N4O6/c1-3-29-12-17(25)30-16-8-10-24(11-9-16)20(27)13(2)22-19(26)15-6-4-14(5-7-15)18(21)23-28/h4-7,13,16,28H,3,8-12H2,1-2H3,(H2,21,23)(H,22,26)/t13-/m0/s1
InChIKeyWGYUUPWKHZJAKF-ZDUSSCGKSA-N
XLogP0.47
TPSA143.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 50.47
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-[1-[2-[[4-[(Z)-N'-hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid
CID 18538416
2-[1-[2-[[4-(N'-hydroxycarbamimidoyl)benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid
CID 85088263
4-(N'-hydroxycarbamimidoyl)-N-[(2S)-1-(4-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]benzamide
CID 91584771
2-[1-[2-[[4-[(Z)-N'-hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxy-3,3-dimethylbutanoic acid
CID 167019915
ethyl 2-[1-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]propanoyl]piperidin-4-yl]oxyacetate
CID 10811208
ethyl 2-[1-[5-(ethoxycarbonylamino)-2-[[4-[(Z)-N'-hydroxycarbamimidoyl]benzoyl]amino]pentanoyl]piperidin-4-yl]oxyacetate
CID 19691628
[1-[3-[[4-(N'-hydroxycarbamimidoyl)benzoyl]amino]-3-(4-hydroxyphenyl)propanoyl]piperidin-4-yl] acetate
CID 173315077
(2S)-2-[1-[2-[[4-[(Z)-N'-hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxy-2-[(3-methoxy-3H-indole-2-carbonyl)amino]acetic acid
CID 164704831
N-[1-[4-(3-aminopropoxy)piperidin-1-yl]-1-oxopropan-2-yl]-4-chlorobenzamide;hydrochloride
CID 119664374
[1-[5-(butylcarbamoylamino)-5-[[4-(N'-hydroxycarbamimidoyl)benzoyl]amino]pentanoyl]piperidin-4-yl] acetate
CID 173314777
4-chloro-N-[1-[4-(ethylaminomethyl)piperidin-1-yl]-1-oxopropan-2-yl]benzamide
CID 119647961
ethyl 4-[(2S)-2-benzamidopropanoyl]piperazine-1-carboxylate
CID 2667430

Frequently Asked Questions

What is the IUPAC name of [1-[(2S)-2-[[4-[(Z)-N'-hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl] 2-ethoxyacetate?
The IUPAC name of [1-[(2S)-2-[[4-[(Z)-N'-hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl] 2-ethoxyacetate (CID 174427793) is [1-[(2S)-2-[[4-[(Z)-N'-hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl] 2-ethoxyacetate.
What is the SMILES notation for [1-[(2S)-2-[[4-[(Z)-N'-hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl] 2-ethoxyacetate?
The canonical SMILES for [1-[(2S)-2-[[4-[(Z)-N'-hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl] 2-ethoxyacetate is CCOCC(=O)OC1CCN(C(=O)[C@H](C)NC(=O)c2ccc(/C(N)=N/O)cc2)CC1.
What is the InChIKey of [1-[(2S)-2-[[4-[(Z)-N'-hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl] 2-ethoxyacetate?
The InChIKey is WGYUUPWKHZJAKF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H28N4O6/c1-3-29-12-17(25)30-16-8-10-24(11-9-16)20(27)13(2)22-19(26)15-6-4-14(5-7-15)18(21)23-28/h4-7,13,16,28H,3,8-12H2,1-2H3,(H2,21,23)(H,22,26)/t13-/m0/s1.
What are the key properties of [1-[(2S)-2-[[4-[(Z)-N'-hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl] 2-ethoxyacetate?
[1-[(2S)-2-[[4-[(Z)-N'-hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl] 2-ethoxyacetate has a molecular weight of 420.47 g/mol, XLogP of 0.47, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2S)-2-[[4-[(Z)-N'-hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl] 2-ethoxyacetate is sourced from PubChem (CID 174427793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).