(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

C28H32N6O8 — CID 89162668

IUPAC(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
SMILESCCCNC(=O)c1ccc(C)c(N(C(=O)OCOC(=O)/C=C/C(=O)O)c2ncnn3cc(C(=O)NCCC)c(C)c23)c1
InChIInChI=1S/C28H32N6O8/c1-5-11-29-26(38)19-8-7-17(3)21(13-19)34(28(40)42-16-41-23(37)10-9-22(35)36)25-24-18(4)20(27(39)30-12-6-2)14-33(24)32-15-31-25/h7-10,13-15H,5-6,11-12,16H2,1-4H3,(H,29,38)(H,30,39)(H,35,36)/b10-9+
InChIKeyQLQFLQPARMZROB-MDZDMXLPSA-N
MW580.60 g/mol
LogP3.04
Rot. Bonds12

About (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

(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 (PubChem CID 89162668) has the molecular formula C28H32N6O8 and a molecular weight of 580.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID89162668
Molecular FormulaC28H32N6O8
Molecular Weight580.60 g/mol
Exact Mass580.23
IUPAC Name(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
SMILESCCCNC(=O)c1ccc(C)c(N(C(=O)OCOC(=O)/C=C/C(=O)O)c2ncnn3cc(C(=O)NCCC)c(C)c23)c1
InChIInChI=1S/C28H32N6O8/c1-5-11-29-26(38)19-8-7-17(3)21(13-19)34(28(40)42-16-41-23(37)10-9-22(35)36)25-24-18(4)20(27(39)30-12-6-2)14-33(24)32-15-31-25/h7-10,13-15H,5-6,11-12,16H2,1-4H3,(H,29,38)(H,30,39)(H,35,36)/b10-9+
InChIKeyQLQFLQPARMZROB-MDZDMXLPSA-N
XLogP3.04
TPSA181.53 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.60
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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-[[[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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCNC(=O)c1ccc(C)c(N(C(=O)OCOC(=O)/C=C/C(=O)O)c2ncnn3cc(C(=O)NCCC)c(C)c23)c1.
What is the InChIKey of (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?
The InChIKey is QLQFLQPARMZROB-MDZDMXLPSA-N. The full InChI is InChI=1S/C28H32N6O8/c1-5-11-29-26(38)19-8-7-17(3)21(13-19)34(28(40)42-16-41-23(37)10-9-22(35)36)25-24-18(4)20(27(39)30-12-6-2)14-33(24)32-15-31-25/h7-10,13-15H,5-6,11-12,16H2,1-4H3,(H,29,38)(H,30,39)(H,35,36)/b10-9+.
What are the key properties of (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?
(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 has a molecular weight of 580.60 g/mol, XLogP of 3.04, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 89162668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).