[3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]oxycarbonyl-(4-ethoxy-4-oxobut-2-ynyl)carbamic acid

C26H23N3O9 — CID 57279023

IUPAC[3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]oxycarbonyl-(4-ethoxy-4-oxobut-2-ynyl)carbamic acid
SMILES[H]/N=C(\N)c1ccc(OC(=O)c2ccc(C=C(C)C(=O)OC(=O)N(CC#CC(=O)OCC)C(=O)O)cc2)cc1
InChIInChI=1S/C26H23N3O9/c1-3-36-21(30)5-4-14-29(25(33)34)26(35)38-23(31)16(2)15-17-6-8-19(9-7-17)24(32)37-20-12-10-18(11-13-20)22(27)28/h6-13,15H,3,14H2,1-2H3,(H3,27,28)(H,33,34)
InChIKeyLSFUPKVDQRSALK-UHFFFAOYSA-N
MW521.48 g/mol
LogP2.80
Rot. Bonds7

About [3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]oxycarbonyl-(4-ethoxy-4-oxobut-2-ynyl)carbamic acid

[3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]oxycarbonyl-(4-ethoxy-4-oxobut-2-ynyl)carbamic acid (PubChem CID 57279023) has the molecular formula C26H23N3O9 and a molecular weight of 521.48 g/mol. Its IUPAC name is [3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]oxycarbonyl-(4-ethoxy-4-oxobut-2-ynyl)carbamic acid.

Molecular Properties

Compound Name[3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]oxycarbonyl-(4-ethoxy-4-oxobut-2-ynyl)carbamic acid
PubChem CID57279023
Molecular FormulaC26H23N3O9
Molecular Weight521.48 g/mol
Exact Mass521.14
IUPAC Name[3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]oxycarbonyl-(4-ethoxy-4-oxobut-2-ynyl)carbamic acid
SMILES[H]/N=C(\N)c1ccc(OC(=O)c2ccc(C=C(C)C(=O)OC(=O)N(CC#CC(=O)OCC)C(=O)O)cc2)cc1
InChIInChI=1S/C26H23N3O9/c1-3-36-21(30)5-4-14-29(25(33)34)26(35)38-23(31)16(2)15-17-6-8-19(9-7-17)24(32)37-20-12-10-18(11-13-20)22(27)28/h6-13,15H,3,14H2,1-2H3,(H3,27,28)(H,33,34)
InChIKeyLSFUPKVDQRSALK-UHFFFAOYSA-N
XLogP2.80
TPSA186.38 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.48
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}

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Related Compounds

(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
(2S)-5-amino-2-[[3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]-ethylamino]-2-ethyl-5-oxopentanoic acid
CID 90748429
(4-carbamimidoylphenyl) 4-[(E)-3-[[(E)-4-ethoxy-4-oxobut-2-enyl]-prop-2-enylamino]-2-methyl-3-oxoprop-1-enyl]benzoate
CID 68561609
(4S)-4-[[(E)-3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]amino]-5-ethoxy-5-oxopentanoic acid
CID 68561704
diethyl 2-[[3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]amino]-2-prop-2-enylpropanedioate
CID 70015601
(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
diethyl 2-[[(E)-3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]amino]hexanedioate
CID 68563656
(4-carbamimidoylphenyl) (E)-2-methyl-3-[4-(pentan-2-ylcarbamoyl)phenyl]prop-2-enoate
CID 21130037
(2S)-2-[[(E)-3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]-(3-ethoxy-3-oxopropyl)amino]-2,3-diethylbutanedioic acid
CID 87498555
(2S)-2-[[(E)-3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]-ethylamino]-3-(3-ethoxycarbonylphenyl)propanoic acid
CID 68564013

Frequently Asked Questions

What is the IUPAC name of [3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]oxycarbonyl-(4-ethoxy-4-oxobut-2-ynyl)carbamic acid?
The IUPAC name of [3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]oxycarbonyl-(4-ethoxy-4-oxobut-2-ynyl)carbamic acid (CID 57279023) is [3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]oxycarbonyl-(4-ethoxy-4-oxobut-2-ynyl)carbamic acid.
What is the SMILES notation for [3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]oxycarbonyl-(4-ethoxy-4-oxobut-2-ynyl)carbamic acid?
The canonical SMILES for [3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]oxycarbonyl-(4-ethoxy-4-oxobut-2-ynyl)carbamic acid is [H]/N=C(\N)c1ccc(OC(=O)c2ccc(C=C(C)C(=O)OC(=O)N(CC#CC(=O)OCC)C(=O)O)cc2)cc1.
What is the InChIKey of [3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]oxycarbonyl-(4-ethoxy-4-oxobut-2-ynyl)carbamic acid?
The InChIKey is LSFUPKVDQRSALK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O9/c1-3-36-21(30)5-4-14-29(25(33)34)26(35)38-23(31)16(2)15-17-6-8-19(9-7-17)24(32)37-20-12-10-18(11-13-20)22(27)28/h6-13,15H,3,14H2,1-2H3,(H3,27,28)(H,33,34).
What are the key properties of [3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]oxycarbonyl-(4-ethoxy-4-oxobut-2-ynyl)carbamic acid?
[3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]oxycarbonyl-(4-ethoxy-4-oxobut-2-ynyl)carbamic acid has a molecular weight of 521.48 g/mol, XLogP of 2.80, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]oxycarbonyl-(4-ethoxy-4-oxobut-2-ynyl)carbamic acid is sourced from PubChem (CID 57279023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).