diethyl 2-[[(E)-3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]amino]hexanedioate

C28H33N3O7 — CID 68563656

IUPACdiethyl 2-[[(E)-3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]amino]hexanedioate
SMILES[H]/N=C(\N)c1ccc(OC(=O)c2ccc(/C=C(\C)C(=O)NC(CCCC(=O)OCC)C(=O)OCC)cc2)cc1
InChIInChI=1S/C28H33N3O7/c1-4-36-24(32)8-6-7-23(28(35)37-5-2)31-26(33)18(3)17-19-9-11-21(12-10-19)27(34)38-22-15-13-20(14-16-22)25(29)30/h9-17,23H,4-8H2,1-3H3,(H3,29,30)(H,31,33)/b18-17+
InChIKeyKNKOZYGZLFTUSU-ISLYRVAYSA-N
MW523.59 g/mol
LogP3.37
Rot. Bonds13

About diethyl 2-[[(E)-3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]amino]hexanedioate

diethyl 2-[[(E)-3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]amino]hexanedioate (PubChem CID 68563656) has the molecular formula C28H33N3O7 and a molecular weight of 523.59 g/mol. Its IUPAC name is diethyl 2-[[(E)-3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]amino]hexanedioate.

Molecular Properties

Compound Namediethyl 2-[[(E)-3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]amino]hexanedioate
PubChem CID68563656
Molecular FormulaC28H33N3O7
Molecular Weight523.59 g/mol
Exact Mass523.23
IUPAC Namediethyl 2-[[(E)-3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]amino]hexanedioate
SMILES[H]/N=C(\N)c1ccc(OC(=O)c2ccc(/C=C(\C)C(=O)NC(CCCC(=O)OCC)C(=O)OCC)cc2)cc1
InChIInChI=1S/C28H33N3O7/c1-4-36-24(32)8-6-7-23(28(35)37-5-2)31-26(33)18(3)17-19-9-11-21(12-10-19)27(34)38-22-15-13-20(14-16-22)25(29)30/h9-17,23H,4-8H2,1-3H3,(H3,29,30)(H,31,33)/b18-17+
InChIKeyKNKOZYGZLFTUSU-ISLYRVAYSA-N
XLogP3.37
TPSA157.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.59
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4S)-4-[[(E)-3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]amino]-5-ethoxy-5-oxopentanoic acid
CID 68561704
ethyl 2-[(2R)-2-[[(E)-3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]amino]-3-ethoxy-3-oxopropyl]sulfanylbenzoate
CID 68564726
diethyl (2S)-2-[[2-[4-(4-carbamimidoylphenoxy)carbonylphenoxy]acetyl]amino]pentanedioate
CID 70013972
(2S)-5-amino-2-[[(E)-3-[3-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]amino]-5-oxopentanoic acid;butane
CID 68563857
diethyl 2-[[3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]amino]-2-prop-2-enylpropanedioate
CID 70015601
(4-carbamimidoylphenyl) 4-[3-[(3-ethoxy-3-oxopropyl)-(3-methoxypropyl)amino]-2-methyl-3-oxoprop-1-enyl]benzoate;hydrochloride
CID 67640455
(4-carbamimidoylphenyl) 4-[3-[(3-ethoxy-2-methyl-3-oxoprop-1-enyl)-(2-ethoxy-2-oxoethyl)amino]-2-methyl-3-oxoprop-1-enyl]benzoate
CID 54408348
(4-carbamimidoylphenyl) (E)-2-methyl-3-[4-(pentan-2-ylcarbamoyl)phenyl]prop-2-enoate
CID 21130037
(4-carbamimidoylphenyl) 4-[3-(N-ethoxycarbonylanilino)-2-methyl-3-oxoprop-1-enyl]benzoate
CID 67766984
(2S)-2-[[(E)-3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]-(3-ethoxy-3-oxopropyl)amino]-2,3-diethylbutanedioic acid
CID 87498555
ethyl 4-(4-carbamimidoylphenoxy)butanoate
CID 23371394
(2S)-5-amino-2-[[3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]-ethylamino]-2-ethyl-5-oxopentanoic acid
CID 90748429

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[(E)-3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]amino]hexanedioate?
The IUPAC name of diethyl 2-[[(E)-3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]amino]hexanedioate (CID 68563656) is diethyl 2-[[(E)-3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]amino]hexanedioate.
What is the SMILES notation for diethyl 2-[[(E)-3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]amino]hexanedioate?
The canonical SMILES for diethyl 2-[[(E)-3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]amino]hexanedioate is [H]/N=C(\N)c1ccc(OC(=O)c2ccc(/C=C(\C)C(=O)NC(CCCC(=O)OCC)C(=O)OCC)cc2)cc1.
What is the InChIKey of diethyl 2-[[(E)-3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]amino]hexanedioate?
The InChIKey is KNKOZYGZLFTUSU-ISLYRVAYSA-N. The full InChI is InChI=1S/C28H33N3O7/c1-4-36-24(32)8-6-7-23(28(35)37-5-2)31-26(33)18(3)17-19-9-11-21(12-10-19)27(34)38-22-15-13-20(14-16-22)25(29)30/h9-17,23H,4-8H2,1-3H3,(H3,29,30)(H,31,33)/b18-17+.
What are the key properties of diethyl 2-[[(E)-3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]amino]hexanedioate?
diethyl 2-[[(E)-3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]amino]hexanedioate has a molecular weight of 523.59 g/mol, XLogP of 3.37, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[(E)-3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]amino]hexanedioate is sourced from PubChem (CID 68563656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).