(E)-4-[[ethyl-[5-[N'-[5-(ethylcarbamoyl)-2-methylphenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]carbamoyl]oxymethoxy]-4-oxobut-2-enoic acid

C25H29N5O8 — CID 136606985

IUPAC(E)-4-[[ethyl-[5-[N'-[5-(ethylcarbamoyl)-2-methylphenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]carbamoyl]oxymethoxy]-4-oxobut-2-enoic acid
SMILESCCNC(=O)c1ccc(C)c(/N=C(\N)c2[nH]cc(C(=O)N(CC)C(=O)OCOC(=O)/C=C/C(=O)O)c2C)c1
InChIInChI=1S/C25H29N5O8/c1-5-27-23(34)16-8-7-14(3)18(11-16)29-22(26)21-15(4)17(12-28-21)24(35)30(6-2)25(36)38-13-37-20(33)10-9-19(31)32/h7-12,28H,5-6,13H2,1-4H3,(H2,26,29)(H,27,34)(H,31,32)/b10-9+
InChIKeyCIIHFWHUMVMCHI-MDZDMXLPSA-N
MW527.53 g/mol
LogP2.16
Rot. Bonds10

About (E)-4-[[ethyl-[5-[N'-[5-(ethylcarbamoyl)-2-methylphenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]carbamoyl]oxymethoxy]-4-oxobut-2-enoic acid

(E)-4-[[ethyl-[5-[N'-[5-(ethylcarbamoyl)-2-methylphenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]carbamoyl]oxymethoxy]-4-oxobut-2-enoic acid (PubChem CID 136606985) has the molecular formula C25H29N5O8 and a molecular weight of 527.53 g/mol. Its IUPAC name is (E)-4-[[ethyl-[5-[N'-[5-(ethylcarbamoyl)-2-methylphenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]carbamoyl]oxymethoxy]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[[ethyl-[5-[N'-[5-(ethylcarbamoyl)-2-methylphenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]carbamoyl]oxymethoxy]-4-oxobut-2-enoic acid
PubChem CID136606985
Molecular FormulaC25H29N5O8
Molecular Weight527.53 g/mol
Exact Mass527.20
IUPAC Name(E)-4-[[ethyl-[5-[N'-[5-(ethylcarbamoyl)-2-methylphenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]carbamoyl]oxymethoxy]-4-oxobut-2-enoic acid
SMILESCCNC(=O)c1ccc(C)c(/N=C(\N)c2[nH]cc(C(=O)N(CC)C(=O)OCOC(=O)/C=C/C(=O)O)c2C)c1
InChIInChI=1S/C25H29N5O8/c1-5-27-23(34)16-8-7-14(3)18(11-16)29-22(26)21-15(4)17(12-28-21)24(35)30(6-2)25(36)38-13-37-20(33)10-9-19(31)32/h7-12,28H,5-6,13H2,1-4H3,(H2,26,29)(H,27,34)(H,31,32)/b10-9+
InChIKeyCIIHFWHUMVMCHI-MDZDMXLPSA-N
XLogP2.16
TPSA193.48 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.53
LogP ≤ 52.16
H-Bond Donors ≤ 54
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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Frequently Asked Questions

What is the IUPAC name of (E)-4-[[ethyl-[5-[N'-[5-(ethylcarbamoyl)-2-methylphenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]carbamoyl]oxymethoxy]-4-oxobut-2-enoic acid?
The IUPAC name of (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) is (E)-4-[[ethyl-[5-[N'-[5-(ethylcarbamoyl)-2-methylphenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]carbamoyl]oxymethoxy]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[[ethyl-[5-[N'-[5-(ethylcarbamoyl)-2-methylphenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]carbamoyl]oxymethoxy]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[[ethyl-[5-[N'-[5-(ethylcarbamoyl)-2-methylphenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]carbamoyl]oxymethoxy]-4-oxobut-2-enoic acid is CCNC(=O)c1ccc(C)c(/N=C(\N)c2[nH]cc(C(=O)N(CC)C(=O)OCOC(=O)/C=C/C(=O)O)c2C)c1.
What is the InChIKey of (E)-4-[[ethyl-[5-[N'-[5-(ethylcarbamoyl)-2-methylphenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]carbamoyl]oxymethoxy]-4-oxobut-2-enoic acid?
The InChIKey is CIIHFWHUMVMCHI-MDZDMXLPSA-N. The full InChI is InChI=1S/C25H29N5O8/c1-5-27-23(34)16-8-7-14(3)18(11-16)29-22(26)21-15(4)17(12-28-21)24(35)30(6-2)25(36)38-13-37-20(33)10-9-19(31)32/h7-12,28H,5-6,13H2,1-4H3,(H2,26,29)(H,27,34)(H,31,32)/b10-9+.
What are the key properties of (E)-4-[[ethyl-[5-[N'-[5-(ethylcarbamoyl)-2-methylphenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]carbamoyl]oxymethoxy]-4-oxobut-2-enoic acid?
(E)-4-[[ethyl-[5-[N'-[5-(ethylcarbamoyl)-2-methylphenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]carbamoyl]oxymethoxy]-4-oxobut-2-enoic acid has a molecular weight of 527.53 g/mol, XLogP of 2.16, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[ethyl-[5-[N'-[5-(ethylcarbamoyl)-2-methylphenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]carbamoyl]oxymethoxy]-4-oxobut-2-enoic acid is sourced from PubChem (CID 136606985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).