diethyl 2-[[3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]amino]-2-prop-2-enylpropanedioate

C28H31N3O7 — CID 70015601

IUPACdiethyl 2-[[3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]amino]-2-prop-2-enylpropanedioate
SMILES[H]/N=C(\N)c1ccc(OC(=O)c2ccc(C=C(C)C(=O)NC(CC=C)(C(=O)OCC)C(=O)OCC)cc2)cc1
InChIInChI=1S/C28H31N3O7/c1-5-16-28(26(34)36-6-2,27(35)37-7-3)31-24(32)18(4)17-19-8-10-21(11-9-19)25(33)38-22-14-12-20(13-15-22)23(29)30/h5,8-15,17H,1,6-7,16H2,2-4H3,(H3,29,30)(H,31,32)
InChIKeyZQSKBXGBKPUXGS-UHFFFAOYSA-N
MW521.57 g/mol
LogP3.15
Rot. Bonds12

About diethyl 2-[[3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]amino]-2-prop-2-enylpropanedioate

diethyl 2-[[3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]amino]-2-prop-2-enylpropanedioate (PubChem CID 70015601) has the molecular formula C28H31N3O7 and a molecular weight of 521.57 g/mol. Its IUPAC name is diethyl 2-[[3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]amino]-2-prop-2-enylpropanedioate.

Molecular Properties

Compound Namediethyl 2-[[3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]amino]-2-prop-2-enylpropanedioate
PubChem CID70015601
Molecular FormulaC28H31N3O7
Molecular Weight521.57 g/mol
Exact Mass521.22
IUPAC Namediethyl 2-[[3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]amino]-2-prop-2-enylpropanedioate
SMILES[H]/N=C(\N)c1ccc(OC(=O)c2ccc(C=C(C)C(=O)NC(CC=C)(C(=O)OCC)C(=O)OCC)cc2)cc1
InChIInChI=1S/C28H31N3O7/c1-5-16-28(26(34)36-6-2,27(35)37-7-3)31-24(32)18(4)17-19-8-10-21(11-9-19)25(33)38-22-14-12-20(13-15-22)23(29)30/h5,8-15,17H,1,6-7,16H2,2-4H3,(H3,29,30)(H,31,32)
InChIKeyZQSKBXGBKPUXGS-UHFFFAOYSA-N
XLogP3.15
TPSA157.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.57
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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
diethyl 2-[[(E)-3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]amino]hexanedioate
CID 68563656
(4-carbamimidoylphenyl) 4-[(E)-3-[[(E)-4-ethoxy-4-oxobut-2-enyl]-prop-2-enylamino]-2-methyl-3-oxoprop-1-enyl]benzoate
CID 68561609
(4-carbamimidoylphenyl) 4-[3-(N-ethoxycarbonylanilino)-2-methyl-3-oxoprop-1-enyl]benzoate
CID 67766984
(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
ethyl 2-[(2R)-2-[[(E)-3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]amino]-3-ethoxy-3-oxopropyl]sulfanylbenzoate
CID 68564726
(2S)-5-amino-2-[[3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]-ethylamino]-2-ethyl-5-oxopentanoic acid
CID 90748429
(2R)-2-[[3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]-(2-ethoxy-2-oxoethyl)amino]-2,3-diethylbutanedioic acid
CID 90943041
(4-carbamimidoylphenyl) 4-[3-[(3-ethoxy-3-oxopropyl)-(3-methoxypropyl)amino]-2-methyl-3-oxoprop-1-enyl]benzoate;hydrochloride
CID 67640455
(2S)-2-[[(E)-3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]-(3-ethoxy-3-oxopropyl)amino]-2,3-diethylbutanedioic acid
CID 87498555
[3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]oxycarbonyl-(4-ethoxy-4-oxobut-2-ynyl)carbamic acid
CID 57279023
(2S)-2-[[3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]-(4-ethoxy-4-oxobut-2-enyl)amino]-2,3-diethylbutanedioic acid
CID 91380171

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]amino]-2-prop-2-enylpropanedioate?
The IUPAC name of diethyl 2-[[3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]amino]-2-prop-2-enylpropanedioate (CID 70015601) is diethyl 2-[[3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]amino]-2-prop-2-enylpropanedioate.
What is the SMILES notation for diethyl 2-[[3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]amino]-2-prop-2-enylpropanedioate?
The canonical SMILES for diethyl 2-[[3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]amino]-2-prop-2-enylpropanedioate is [H]/N=C(\N)c1ccc(OC(=O)c2ccc(C=C(C)C(=O)NC(CC=C)(C(=O)OCC)C(=O)OCC)cc2)cc1.
What is the InChIKey of diethyl 2-[[3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]amino]-2-prop-2-enylpropanedioate?
The InChIKey is ZQSKBXGBKPUXGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O7/c1-5-16-28(26(34)36-6-2,27(35)37-7-3)31-24(32)18(4)17-19-8-10-21(11-9-19)25(33)38-22-14-12-20(13-15-22)23(29)30/h5,8-15,17H,1,6-7,16H2,2-4H3,(H3,29,30)(H,31,32).
What are the key properties of diethyl 2-[[3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]amino]-2-prop-2-enylpropanedioate?
diethyl 2-[[3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]amino]-2-prop-2-enylpropanedioate has a molecular weight of 521.57 g/mol, XLogP of 3.15, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]amino]-2-prop-2-enylpropanedioate is sourced from PubChem (CID 70015601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).