(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

C27H27N7O9 — CID 159549924

IUPAC(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
SMILES[H]/N=C/N=C(\c1[nH]cc(C(=O)NCC)c1C)N(C(=O)OCOC(=O)/C=C/C(=O)O)c1cc(C(=O)Nc2ccon2)ccc1C
InChIInChI=1S/C27H27N7O9/c1-4-29-26(39)18-12-30-23(16(18)3)24(31-13-28)34(27(40)42-14-41-22(37)8-7-21(35)36)19-11-17(6-5-15(19)2)25(38)32-20-9-10-43-33-20/h5-13,28,30H,4,14H2,1-3H3,(H,29,39)(H,35,36)(H,32,33,38)/b8-7+,28-13+,31-24+
InChIKeyMFGIBHUOBYNQDB-HWISECFNSA-N
MW593.55 g/mol
LogP2.76
Rot. Bonds11

About (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

(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 (PubChem CID 159549924) has the molecular formula C27H27N7O9 and a molecular weight of 593.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID159549924
Molecular FormulaC27H27N7O9
Molecular Weight593.55 g/mol
Exact Mass593.19
IUPAC Name(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
SMILES[H]/N=C/N=C(\c1[nH]cc(C(=O)NCC)c1C)N(C(=O)OCOC(=O)/C=C/C(=O)O)c1cc(C(=O)Nc2ccon2)ccc1C
InChIInChI=1S/C27H27N7O9/c1-4-29-26(39)18-12-30-23(16(18)3)24(31-13-28)34(27(40)42-14-41-22(37)8-7-21(35)36)19-11-17(6-5-15(19)2)25(38)32-20-9-10-43-33-20/h5-13,28,30H,4,14H2,1-3H3,(H,29,39)(H,35,36)(H,32,33,38)/b8-7+,28-13+,31-24+
InChIKeyMFGIBHUOBYNQDB-HWISECFNSA-N
XLogP2.76
TPSA229.37 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.55
LogP ≤ 52.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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-[[(5-carbamoyl-2-methylphenyl)-[4-(ethylcarbamoyl)-3-methyl-1H-pyrrole-2-carboximidoyl]carbamoyl]oxymethoxy]-4-oxobut-2-enoic acid
CID 136606851
[[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)phenyl]-[3-methyl-4-(propylcarbamoyl)-1H-pyrrole-2-carboximidoyl]carbamoyl]oxymethyl 4-phosphonooxybenzoate
CID 136606826
[[5-(cyclopropylcarbamoyl)-N-[C-[4-(ethylcarbamoyl)-3-methyl-1H-pyrrol-2-yl]-N-methanimidoylcarbonimidoyl]-2-methylanilino]-hydroxymethoxy]methyl 2-hydroxypropanoate
CID 143537452
(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
[[4-methyl-5-[N'-[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)phenyl]carbamimidoyl]-1H-pyrrole-3-carbonyl]-propylcarbamoyl]oxymethyl 2-hydroxyacetate
CID 136606975
[[4-methyl-5-[N'-[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)phenyl]carbamimidoyl]-1H-pyrrole-3-carbonyl]-propylcarbamoyl]oxymethyl 2-aminopropanoate
CID 136606879
phosphonooxymethyl N-[5-[N-(aminomethylidene)-N'-[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)phenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-N-propylcarbamate
CID 143537321
[ethyl-[5-methyl-4-[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]carbamoyl]oxymethyl (E)-4-oxobut-2-enoate
CID 89176242
[[[5-(cyclopropylcarbamoyl)-2-methyl-N-[[2-(4-phosphonooxyphenyl)acetyl]oxymethoxycarbonyl]anilino]-[3-methyl-4-(propylcarbamoyl)-1H-pyrrol-2-yl]methylidene]amino]methylideneazanide
CID 143537445
(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
4-[[ethyl-[4-methyl-1-(methylamino)-5-[N'-[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)phenyl]carbamimidoyl]pyrrole-3-carbonyl]carbamoyl]oxymethoxy]-4-oxobutanoic acid
CID 89332039
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [H]/N=C/N=C(\c1[nH]cc(C(=O)NCC)c1C)N(C(=O)OCOC(=O)/C=C/C(=O)O)c1cc(C(=O)Nc2ccon2)ccc1C.
What is the InChIKey of (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?
The InChIKey is MFGIBHUOBYNQDB-HWISECFNSA-N. The full InChI is InChI=1S/C27H27N7O9/c1-4-29-26(39)18-12-30-23(16(18)3)24(31-13-28)34(27(40)42-14-41-22(37)8-7-21(35)36)19-11-17(6-5-15(19)2)25(38)32-20-9-10-43-33-20/h5-13,28,30H,4,14H2,1-3H3,(H,29,39)(H,35,36)(H,32,33,38)/b8-7+,28-13+,31-24+.
What are the key properties of (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?
(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 has a molecular weight of 593.55 g/mol, XLogP of 2.76, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 159549924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).