ethyl 2-[1-[5-(ethoxycarbonylamino)-2-[[4-[(Z)-N'-hydroxycarbamimidoyl]benzoyl]amino]pentanoyl]piperidin-4-yl]oxyacetate

C25H37N5O8 — CID 19691628

IUPACethyl 2-[1-[5-(ethoxycarbonylamino)-2-[[4-[(Z)-N'-hydroxycarbamimidoyl]benzoyl]amino]pentanoyl]piperidin-4-yl]oxyacetate
SMILESCCOC(=O)COC1CCN(C(=O)C(CCCNC(=O)OCC)NC(=O)c2ccc(/C(N)=N/O)cc2)CC1
InChIInChI=1S/C25H37N5O8/c1-3-36-21(31)16-38-19-11-14-30(15-12-19)24(33)20(6-5-13-27-25(34)37-4-2)28-23(32)18-9-7-17(8-10-18)22(26)29-35/h7-10,19-20,35H,3-6,11-16H2,1-2H3,(H2,26,29)(H,27,34)(H,28,32)
InChIKeyKSOFCYJFMNWQDW-UHFFFAOYSA-N
MW535.60 g/mol
LogP0.98
Rot. Bonds13

About ethyl 2-[1-[5-(ethoxycarbonylamino)-2-[[4-[(Z)-N'-hydroxycarbamimidoyl]benzoyl]amino]pentanoyl]piperidin-4-yl]oxyacetate

ethyl 2-[1-[5-(ethoxycarbonylamino)-2-[[4-[(Z)-N'-hydroxycarbamimidoyl]benzoyl]amino]pentanoyl]piperidin-4-yl]oxyacetate (PubChem CID 19691628) has the molecular formula C25H37N5O8 and a molecular weight of 535.60 g/mol. Its IUPAC name is ethyl 2-[1-[5-(ethoxycarbonylamino)-2-[[4-[(Z)-N'-hydroxycarbamimidoyl]benzoyl]amino]pentanoyl]piperidin-4-yl]oxyacetate.

Molecular Properties

Compound Nameethyl 2-[1-[5-(ethoxycarbonylamino)-2-[[4-[(Z)-N'-hydroxycarbamimidoyl]benzoyl]amino]pentanoyl]piperidin-4-yl]oxyacetate
PubChem CID19691628
Molecular FormulaC25H37N5O8
Molecular Weight535.60 g/mol
Exact Mass535.26
IUPAC Nameethyl 2-[1-[5-(ethoxycarbonylamino)-2-[[4-[(Z)-N'-hydroxycarbamimidoyl]benzoyl]amino]pentanoyl]piperidin-4-yl]oxyacetate
SMILESCCOC(=O)COC1CCN(C(=O)C(CCCNC(=O)OCC)NC(=O)c2ccc(/C(N)=N/O)cc2)CC1
InChIInChI=1S/C25H37N5O8/c1-3-36-21(31)16-38-19-11-14-30(15-12-19)24(33)20(6-5-13-27-25(34)37-4-2)28-23(32)18-9-7-17(8-10-18)22(26)29-35/h7-10,19-20,35H,3-6,11-16H2,1-2H3,(H2,26,29)(H,27,34)(H,28,32)
InChIKeyKSOFCYJFMNWQDW-UHFFFAOYSA-N
XLogP0.98
TPSA181.88 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.60
LogP ≤ 50.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[5-(ethoxycarbonylamino)-2-[[4-[(Z)-N'-hydroxycarbamimidoyl]benzoyl]amino]pentanoyl]piperidin-4-yl]oxyacetate?
The IUPAC name of ethyl 2-[1-[5-(ethoxycarbonylamino)-2-[[4-[(Z)-N'-hydroxycarbamimidoyl]benzoyl]amino]pentanoyl]piperidin-4-yl]oxyacetate (CID 19691628) is ethyl 2-[1-[5-(ethoxycarbonylamino)-2-[[4-[(Z)-N'-hydroxycarbamimidoyl]benzoyl]amino]pentanoyl]piperidin-4-yl]oxyacetate.
What is the SMILES notation for ethyl 2-[1-[5-(ethoxycarbonylamino)-2-[[4-[(Z)-N'-hydroxycarbamimidoyl]benzoyl]amino]pentanoyl]piperidin-4-yl]oxyacetate?
The canonical SMILES for ethyl 2-[1-[5-(ethoxycarbonylamino)-2-[[4-[(Z)-N'-hydroxycarbamimidoyl]benzoyl]amino]pentanoyl]piperidin-4-yl]oxyacetate is CCOC(=O)COC1CCN(C(=O)C(CCCNC(=O)OCC)NC(=O)c2ccc(/C(N)=N/O)cc2)CC1.
What is the InChIKey of ethyl 2-[1-[5-(ethoxycarbonylamino)-2-[[4-[(Z)-N'-hydroxycarbamimidoyl]benzoyl]amino]pentanoyl]piperidin-4-yl]oxyacetate?
The InChIKey is KSOFCYJFMNWQDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N5O8/c1-3-36-21(31)16-38-19-11-14-30(15-12-19)24(33)20(6-5-13-27-25(34)37-4-2)28-23(32)18-9-7-17(8-10-18)22(26)29-35/h7-10,19-20,35H,3-6,11-16H2,1-2H3,(H2,26,29)(H,27,34)(H,28,32).
What are the key properties of ethyl 2-[1-[5-(ethoxycarbonylamino)-2-[[4-[(Z)-N'-hydroxycarbamimidoyl]benzoyl]amino]pentanoyl]piperidin-4-yl]oxyacetate?
ethyl 2-[1-[5-(ethoxycarbonylamino)-2-[[4-[(Z)-N'-hydroxycarbamimidoyl]benzoyl]amino]pentanoyl]piperidin-4-yl]oxyacetate has a molecular weight of 535.60 g/mol, XLogP of 0.98, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[5-(ethoxycarbonylamino)-2-[[4-[(Z)-N'-hydroxycarbamimidoyl]benzoyl]amino]pentanoyl]piperidin-4-yl]oxyacetate is sourced from PubChem (CID 19691628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).