[2-benzamido-5-(butylcarbamoylamino)-4-(N'-hydroxycarbamimidoyl)-1-pentanoylpiperidin-4-yl] ethaneperoxoate

C25H38N6O7 — CID 173314778

IUPAC[2-benzamido-5-(butylcarbamoylamino)-4-(N'-hydroxycarbamimidoyl)-1-pentanoylpiperidin-4-yl] ethaneperoxoate
SMILESCCCCNC(=O)NC1CN(C(=O)CCCC)C(NC(=O)c2ccccc2)CC1(OOC(C)=O)C(N)=NO
InChIInChI=1S/C25H38N6O7/c1-4-6-13-21(33)31-16-19(28-24(35)27-14-7-5-2)25(23(26)30-36,38-37-17(3)32)15-20(31)29-22(34)18-11-9-8-10-12-18/h8-12,19-20,36H,4-7,13-16H2,1-3H3,(H2,26,30)(H,29,34)(H2,27,28,35)
InChIKeyQXWRWHYGDPRHMX-UHFFFAOYSA-N
MW534.61 g/mol
LogP1.61
Rot. Bonds12

About [2-benzamido-5-(butylcarbamoylamino)-4-(N'-hydroxycarbamimidoyl)-1-pentanoylpiperidin-4-yl] ethaneperoxoate

[2-benzamido-5-(butylcarbamoylamino)-4-(N'-hydroxycarbamimidoyl)-1-pentanoylpiperidin-4-yl] ethaneperoxoate (PubChem CID 173314778) has the molecular formula C25H38N6O7 and a molecular weight of 534.61 g/mol. Its IUPAC name is [2-benzamido-5-(butylcarbamoylamino)-4-(N'-hydroxycarbamimidoyl)-1-pentanoylpiperidin-4-yl] ethaneperoxoate.

Molecular Properties

Compound Name[2-benzamido-5-(butylcarbamoylamino)-4-(N'-hydroxycarbamimidoyl)-1-pentanoylpiperidin-4-yl] ethaneperoxoate
PubChem CID173314778
Molecular FormulaC25H38N6O7
Molecular Weight534.61 g/mol
Exact Mass534.28
IUPAC Name[2-benzamido-5-(butylcarbamoylamino)-4-(N'-hydroxycarbamimidoyl)-1-pentanoylpiperidin-4-yl] ethaneperoxoate
SMILESCCCCNC(=O)NC1CN(C(=O)CCCC)C(NC(=O)c2ccccc2)CC1(OOC(C)=O)C(N)=NO
InChIInChI=1S/C25H38N6O7/c1-4-6-13-21(33)31-16-19(28-24(35)27-14-7-5-2)25(23(26)30-36,38-37-17(3)32)15-20(31)29-22(34)18-11-9-8-10-12-18/h8-12,19-20,36H,4-7,13-16H2,1-3H3,(H2,26,30)(H,29,34)(H2,27,28,35)
InChIKeyQXWRWHYGDPRHMX-UHFFFAOYSA-N
XLogP1.61
TPSA184.68 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.61
LogP ≤ 51.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

4-[4-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]benzoyl]-N-tetradecylpiperazine-1-carboxamide
CID 136086792
2-[4-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]propanoyl]piperazin-1-yl]acetic acid
CID 57289796
2-[5-[(4-Carbamimidoylbenzoyl)amino]-4-ethyl-2,3-dioxopiperazin-1-yl]butanoic acid
CID 67554642
2-[[(2S)-2-acetyl-1-[2-[[4-[(Z)-N'-hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]amino]acetic acid
CID 88289137
[1-[5-(butylcarbamoylamino)pentanoyl]-2-[[4-[(E)-N'-hydroxycarbamimidoyl]benzoyl]amino]piperidin-4-yl] ethaneperoxoate
CID 88337604
[1-[5-(ethoxycarbonylamino)pentanoyl]-2-[[4-[(E)-N'-hydroxycarbamimidoyl]benzoyl]amino]piperidin-4-yl] ethaneperoxoate
CID 88337799
(2,5-Dibenzamido-4-cyano-1-pentanoylpiperidin-4-yl) ethaneperoxoate
CID 88337873
[2-Benzamido-5-(butylcarbamoylamino)-4-cyano-1-pentanoylpiperidin-4-yl] ethaneperoxoate
CID 88338019
[1-[2-[[4-[(E)-N'-hydroxycarbamimidoyl]benzoyl]amino]butanoyl]piperidin-4-yl] ethaneperoxoate
CID 88338403
[1-(5-benzamidopentanoyl)-2-[[4-[(E)-N'-hydroxycarbamimidoyl]benzoyl]amino]piperidin-4-yl] ethaneperoxoate
CID 88338869
[1-[2-[[4-[(E)-N'-hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl] ethaneperoxoate
CID 88338877
2-[[(2S)-2-acetyl-1-[2-[(4-carbamimidoylbenzoyl)amino]propanoyl]piperidin-4-yl]amino]acetic acid
CID 141569464

Frequently Asked Questions

What is the IUPAC name of [2-benzamido-5-(butylcarbamoylamino)-4-(N'-hydroxycarbamimidoyl)-1-pentanoylpiperidin-4-yl] ethaneperoxoate?
The IUPAC name of [2-benzamido-5-(butylcarbamoylamino)-4-(N'-hydroxycarbamimidoyl)-1-pentanoylpiperidin-4-yl] ethaneperoxoate (CID 173314778) is [2-benzamido-5-(butylcarbamoylamino)-4-(N'-hydroxycarbamimidoyl)-1-pentanoylpiperidin-4-yl] ethaneperoxoate.
What is the SMILES notation for [2-benzamido-5-(butylcarbamoylamino)-4-(N'-hydroxycarbamimidoyl)-1-pentanoylpiperidin-4-yl] ethaneperoxoate?
The canonical SMILES for [2-benzamido-5-(butylcarbamoylamino)-4-(N'-hydroxycarbamimidoyl)-1-pentanoylpiperidin-4-yl] ethaneperoxoate is CCCCNC(=O)NC1CN(C(=O)CCCC)C(NC(=O)c2ccccc2)CC1(OOC(C)=O)C(N)=NO.
What is the InChIKey of [2-benzamido-5-(butylcarbamoylamino)-4-(N'-hydroxycarbamimidoyl)-1-pentanoylpiperidin-4-yl] ethaneperoxoate?
The InChIKey is QXWRWHYGDPRHMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N6O7/c1-4-6-13-21(33)31-16-19(28-24(35)27-14-7-5-2)25(23(26)30-36,38-37-17(3)32)15-20(31)29-22(34)18-11-9-8-10-12-18/h8-12,19-20,36H,4-7,13-16H2,1-3H3,(H2,26,30)(H,29,34)(H2,27,28,35).
What are the key properties of [2-benzamido-5-(butylcarbamoylamino)-4-(N'-hydroxycarbamimidoyl)-1-pentanoylpiperidin-4-yl] ethaneperoxoate?
[2-benzamido-5-(butylcarbamoylamino)-4-(N'-hydroxycarbamimidoyl)-1-pentanoylpiperidin-4-yl] ethaneperoxoate has a molecular weight of 534.61 g/mol, XLogP of 1.61, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-benzamido-5-(butylcarbamoylamino)-4-(N'-hydroxycarbamimidoyl)-1-pentanoylpiperidin-4-yl] ethaneperoxoate is sourced from PubChem (CID 173314778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).