ethyl 2-[1-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]propanoyl]piperidin-4-yl]oxyacetate

C20H28N4O5 — CID 10811208

IUPACethyl 2-[1-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]propanoyl]piperidin-4-yl]oxyacetate
SMILES[H]/N=C(\N)c1ccc(C(=O)N[C@@H](C)C(=O)N2CCC(OCC(=O)OCC)CC2)cc1
InChIInChI=1S/C20H28N4O5/c1-3-28-17(25)12-29-16-8-10-24(11-9-16)20(27)13(2)23-19(26)15-6-4-14(5-7-15)18(21)22/h4-7,13,16H,3,8-12H2,1-2H3,(H3,21,22)(H,23,26)/t13-/m0/s1
InChIKeyUEEVNDRFIJHHGB-ZDUSSCGKSA-N
MW404.47 g/mol
LogP0.66
Rot. Bonds8

About ethyl 2-[1-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]propanoyl]piperidin-4-yl]oxyacetate

ethyl 2-[1-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]propanoyl]piperidin-4-yl]oxyacetate (PubChem CID 10811208) has the molecular formula C20H28N4O5 and a molecular weight of 404.47 g/mol. Its IUPAC name is ethyl 2-[1-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]propanoyl]piperidin-4-yl]oxyacetate.

Molecular Properties

Compound Nameethyl 2-[1-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]propanoyl]piperidin-4-yl]oxyacetate
PubChem CID10811208
Molecular FormulaC20H28N4O5
Molecular Weight404.47 g/mol
Exact Mass404.21
IUPAC Nameethyl 2-[1-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]propanoyl]piperidin-4-yl]oxyacetate
SMILES[H]/N=C(\N)c1ccc(C(=O)N[C@@H](C)C(=O)N2CCC(OCC(=O)OCC)CC2)cc1
InChIInChI=1S/C20H28N4O5/c1-3-28-17(25)12-29-16-8-10-24(11-9-16)20(27)13(2)23-19(26)15-6-4-14(5-7-15)18(21)22/h4-7,13,16H,3,8-12H2,1-2H3,(H3,21,22)(H,23,26)/t13-/m0/s1
InChIKeyUEEVNDRFIJHHGB-ZDUSSCGKSA-N
XLogP0.66
TPSA134.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]propanoyl]piperidin-4-yl]oxyacetate?
The IUPAC name of ethyl 2-[1-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]propanoyl]piperidin-4-yl]oxyacetate (CID 10811208) is ethyl 2-[1-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]propanoyl]piperidin-4-yl]oxyacetate.
What is the SMILES notation for ethyl 2-[1-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]propanoyl]piperidin-4-yl]oxyacetate?
The canonical SMILES for ethyl 2-[1-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]propanoyl]piperidin-4-yl]oxyacetate is [H]/N=C(\N)c1ccc(C(=O)N[C@@H](C)C(=O)N2CCC(OCC(=O)OCC)CC2)cc1.
What is the InChIKey of ethyl 2-[1-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]propanoyl]piperidin-4-yl]oxyacetate?
The InChIKey is UEEVNDRFIJHHGB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H28N4O5/c1-3-28-17(25)12-29-16-8-10-24(11-9-16)20(27)13(2)23-19(26)15-6-4-14(5-7-15)18(21)22/h4-7,13,16H,3,8-12H2,1-2H3,(H3,21,22)(H,23,26)/t13-/m0/s1.
What are the key properties of ethyl 2-[1-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]propanoyl]piperidin-4-yl]oxyacetate?
ethyl 2-[1-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]propanoyl]piperidin-4-yl]oxyacetate has a molecular weight of 404.47 g/mol, XLogP of 0.66, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]propanoyl]piperidin-4-yl]oxyacetate is sourced from PubChem (CID 10811208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).