(E)-4-[[(5-carbamoyl-2-methylphenyl)-[4-(ethylcarbamoyl)-3-methyl-1H-pyrrole-2-carboximidoyl]carbamoyl]oxymethoxy]-4-oxobut-2-enoic acid

C23H25N5O8 — CID 136606851

IUPAC(E)-4-[[(5-carbamoyl-2-methylphenyl)-[4-(ethylcarbamoyl)-3-methyl-1H-pyrrole-2-carboximidoyl]carbamoyl]oxymethoxy]-4-oxobut-2-enoic acid
SMILES[H]/N=C(\c1[nH]cc(C(=O)NCC)c1C)N(C(=O)OCOC(=O)/C=C/C(=O)O)c1cc(C(N)=O)ccc1C
InChIInChI=1S/C23H25N5O8/c1-4-26-22(33)15-10-27-19(13(15)3)20(24)28(16-9-14(21(25)32)6-5-12(16)2)23(34)36-11-35-18(31)8-7-17(29)30/h5-10,24,27H,4,11H2,1-3H3,(H2,25,32)(H,26,33)(H,29,30)/b8-7+,24-20+
InChIKeyZRVBASIZMMEFDN-MBCWTMDCSA-N
MW499.48 g/mol
LogP1.59
Rot. Bonds9

About (E)-4-[[(5-carbamoyl-2-methylphenyl)-[4-(ethylcarbamoyl)-3-methyl-1H-pyrrole-2-carboximidoyl]carbamoyl]oxymethoxy]-4-oxobut-2-enoic acid

(E)-4-[[(5-carbamoyl-2-methylphenyl)-[4-(ethylcarbamoyl)-3-methyl-1H-pyrrole-2-carboximidoyl]carbamoyl]oxymethoxy]-4-oxobut-2-enoic acid (PubChem CID 136606851) has the molecular formula C23H25N5O8 and a molecular weight of 499.48 g/mol. Its IUPAC name is (E)-4-[[(5-carbamoyl-2-methylphenyl)-[4-(ethylcarbamoyl)-3-methyl-1H-pyrrole-2-carboximidoyl]carbamoyl]oxymethoxy]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[[(5-carbamoyl-2-methylphenyl)-[4-(ethylcarbamoyl)-3-methyl-1H-pyrrole-2-carboximidoyl]carbamoyl]oxymethoxy]-4-oxobut-2-enoic acid
PubChem CID136606851
Molecular FormulaC23H25N5O8
Molecular Weight499.48 g/mol
Exact Mass499.17
IUPAC Name(E)-4-[[(5-carbamoyl-2-methylphenyl)-[4-(ethylcarbamoyl)-3-methyl-1H-pyrrole-2-carboximidoyl]carbamoyl]oxymethoxy]-4-oxobut-2-enoic acid
SMILES[H]/N=C(\c1[nH]cc(C(=O)NCC)c1C)N(C(=O)OCOC(=O)/C=C/C(=O)O)c1cc(C(N)=O)ccc1C
InChIInChI=1S/C23H25N5O8/c1-4-26-22(33)15-10-27-19(13(15)3)20(24)28(16-9-14(21(25)32)6-5-12(16)2)23(34)36-11-35-18(31)8-7-17(29)30/h5-10,24,27H,4,11H2,1-3H3,(H2,25,32)(H,26,33)(H,29,30)/b8-7+,24-20+
InChIKeyZRVBASIZMMEFDN-MBCWTMDCSA-N
XLogP1.59
TPSA204.97 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.48
LogP ≤ 51.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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'}

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Related Compounds

(E)-4-[[[C-[4-(ethylcarbamoyl)-3-methyl-1H-pyrrol-2-yl]-N-methanimidoylcarbonimidoyl]-[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)phenyl]carbamoyl]oxymethoxy]-4-oxobut-2-enoic acid
CID 159549924
[(5-carbamoyl-2-methylphenyl)-[4-(ethylcarbamoyl)-1,3-dimethylpyrrole-2-carboximidoyl]carbamoyl]oxymethyl 2-hydroxypropanoate
CID 89332189
(E)-4-[[ethyl-[5-[N'-[5-(ethylcarbamoyl)-2-methylphenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]carbamoyl]oxymethoxy]-4-oxobut-2-enoic acid
CID 136606985
[[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)phenyl]-[3-methyl-4-(propylcarbamoyl)-1H-pyrrole-2-carboximidoyl]carbamoyl]oxymethyl 4-phosphonooxybenzoate
CID 136606826
[[4-(ethylcarbamoyl)-1,3-dimethylpyrrole-2-carboximidoyl]-[2-methyl-5-(propylcarbamoyl)phenyl]carbamoyl]oxymethyl 2-aminopropanoate
CID 89332168
(E)-4-[[[5-[N-(aminomethylidene)-N'-[2-methyl-5-(propylcarbamoyl)phenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-propylcarbamoyl]oxymethoxy]-4-oxobut-2-enoic acid
CID 143537535
[[5-(cyclopropylcarbamoyl)-N-[C-[4-(ethylcarbamoyl)-3-methyl-1H-pyrrol-2-yl]-N-methanimidoylcarbonimidoyl]-2-methylanilino]-hydroxymethoxy]methyl 2-hydroxypropanoate
CID 143537452
(E)-4-[[[2-methyl-5-(propylcarbamoyl)phenyl]-[5-methyl-6-(propylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamoyl]oxymethoxy]-4-oxobut-2-enoic acid
CID 89162668
[[5-[N-(aminomethylidene)-N'-[5-(ethylcarbamoyl)-2-methylphenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-ethylcarbamoyl]oxymethyl 2-hydroxyacetate
CID 143537390
[[[5-(cyclopropylcarbamoyl)-2-methyl-N-[[2-(4-phosphonooxyphenyl)acetyl]oxymethoxycarbonyl]anilino]-[3-methyl-4-(propylcarbamoyl)-1H-pyrrol-2-yl]methylidene]amino]methylideneazanide
CID 143537445
[[5-[N'-[5-(ethylcarbamoyl)-2-methylphenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-propylcarbamoyl]oxymethyl 4-phosphonooxybenzoate
CID 136606862
2-[5-carbamoyl-N-(carboxymethyl)-2-methylanilino]acetic acid
CID 58135370

Frequently Asked Questions

What is the IUPAC name of (E)-4-[[(5-carbamoyl-2-methylphenyl)-[4-(ethylcarbamoyl)-3-methyl-1H-pyrrole-2-carboximidoyl]carbamoyl]oxymethoxy]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[[(5-carbamoyl-2-methylphenyl)-[4-(ethylcarbamoyl)-3-methyl-1H-pyrrole-2-carboximidoyl]carbamoyl]oxymethoxy]-4-oxobut-2-enoic acid (CID 136606851) is (E)-4-[[(5-carbamoyl-2-methylphenyl)-[4-(ethylcarbamoyl)-3-methyl-1H-pyrrole-2-carboximidoyl]carbamoyl]oxymethoxy]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[[(5-carbamoyl-2-methylphenyl)-[4-(ethylcarbamoyl)-3-methyl-1H-pyrrole-2-carboximidoyl]carbamoyl]oxymethoxy]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[[(5-carbamoyl-2-methylphenyl)-[4-(ethylcarbamoyl)-3-methyl-1H-pyrrole-2-carboximidoyl]carbamoyl]oxymethoxy]-4-oxobut-2-enoic acid is [H]/N=C(\c1[nH]cc(C(=O)NCC)c1C)N(C(=O)OCOC(=O)/C=C/C(=O)O)c1cc(C(N)=O)ccc1C.
What is the InChIKey of (E)-4-[[(5-carbamoyl-2-methylphenyl)-[4-(ethylcarbamoyl)-3-methyl-1H-pyrrole-2-carboximidoyl]carbamoyl]oxymethoxy]-4-oxobut-2-enoic acid?
The InChIKey is ZRVBASIZMMEFDN-MBCWTMDCSA-N. The full InChI is InChI=1S/C23H25N5O8/c1-4-26-22(33)15-10-27-19(13(15)3)20(24)28(16-9-14(21(25)32)6-5-12(16)2)23(34)36-11-35-18(31)8-7-17(29)30/h5-10,24,27H,4,11H2,1-3H3,(H2,25,32)(H,26,33)(H,29,30)/b8-7+,24-20+.
What are the key properties of (E)-4-[[(5-carbamoyl-2-methylphenyl)-[4-(ethylcarbamoyl)-3-methyl-1H-pyrrole-2-carboximidoyl]carbamoyl]oxymethoxy]-4-oxobut-2-enoic acid?
(E)-4-[[(5-carbamoyl-2-methylphenyl)-[4-(ethylcarbamoyl)-3-methyl-1H-pyrrole-2-carboximidoyl]carbamoyl]oxymethoxy]-4-oxobut-2-enoic acid has a molecular weight of 499.48 g/mol, XLogP of 1.59, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[(5-carbamoyl-2-methylphenyl)-[4-(ethylcarbamoyl)-3-methyl-1H-pyrrole-2-carboximidoyl]carbamoyl]oxymethoxy]-4-oxobut-2-enoic acid is sourced from PubChem (CID 136606851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).