4-[[2-cyclopropylethyl-[4-[5-(ethylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]carbamoyl]oxymethoxy]-4-oxobutanoic acid

C29H34N6O8 — CID 89173661

IUPAC4-[[2-cyclopropylethyl-[4-[5-(ethylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]carbamoyl]oxymethoxy]-4-oxobutanoic acid
SMILESCCNC(=O)c1ccc(C)c(Nc2ncnn3cc(C(=O)N(CCC4CC4)C(=O)OCOC(=O)CCC(=O)O)c(C)c23)c1
InChIInChI=1S/C29H34N6O8/c1-4-30-27(39)20-8-5-17(2)22(13-20)33-26-25-18(3)21(14-35(25)32-15-31-26)28(40)34(12-11-19-6-7-19)29(41)43-16-42-24(38)10-9-23(36)37/h5,8,13-15,19H,4,6-7,9-12,16H2,1-3H3,(H,30,39)(H,36,37)(H,31,32,33)
InChIKeyWWEVAJYLCTUJHA-UHFFFAOYSA-N
MW594.63 g/mol
LogP3.58
Rot. Bonds13

About 4-[[2-cyclopropylethyl-[4-[5-(ethylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]carbamoyl]oxymethoxy]-4-oxobutanoic acid

4-[[2-cyclopropylethyl-[4-[5-(ethylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]carbamoyl]oxymethoxy]-4-oxobutanoic acid (PubChem CID 89173661) has the molecular formula C29H34N6O8 and a molecular weight of 594.63 g/mol. Its IUPAC name is 4-[[2-cyclopropylethyl-[4-[5-(ethylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]carbamoyl]oxymethoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[2-cyclopropylethyl-[4-[5-(ethylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]carbamoyl]oxymethoxy]-4-oxobutanoic acid
PubChem CID89173661
Molecular FormulaC29H34N6O8
Molecular Weight594.63 g/mol
Exact Mass594.24
IUPAC Name4-[[2-cyclopropylethyl-[4-[5-(ethylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]carbamoyl]oxymethoxy]-4-oxobutanoic acid
SMILESCCNC(=O)c1ccc(C)c(Nc2ncnn3cc(C(=O)N(CCC4CC4)C(=O)OCOC(=O)CCC(=O)O)c(C)c23)c1
InChIInChI=1S/C29H34N6O8/c1-4-30-27(39)20-8-5-17(2)22(13-20)33-26-25-18(3)21(14-35(25)32-15-31-26)28(40)34(12-11-19-6-7-19)29(41)43-16-42-24(38)10-9-23(36)37/h5,8,13-15,19H,4,6-7,9-12,16H2,1-3H3,(H,30,39)(H,36,37)(H,31,32,33)
InChIKeyWWEVAJYLCTUJHA-UHFFFAOYSA-N
XLogP3.58
TPSA181.53 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.63
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-cyclopropylethyl-[4-[5-(ethylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]carbamoyl]oxymethoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[[2-cyclopropylethyl-[4-[5-(ethylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]carbamoyl]oxymethoxy]-4-oxobutanoic acid (CID 89173661) is 4-[[2-cyclopropylethyl-[4-[5-(ethylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]carbamoyl]oxymethoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[2-cyclopropylethyl-[4-[5-(ethylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]carbamoyl]oxymethoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[[2-cyclopropylethyl-[4-[5-(ethylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]carbamoyl]oxymethoxy]-4-oxobutanoic acid is CCNC(=O)c1ccc(C)c(Nc2ncnn3cc(C(=O)N(CCC4CC4)C(=O)OCOC(=O)CCC(=O)O)c(C)c23)c1.
What is the InChIKey of 4-[[2-cyclopropylethyl-[4-[5-(ethylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]carbamoyl]oxymethoxy]-4-oxobutanoic acid?
The InChIKey is WWEVAJYLCTUJHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O8/c1-4-30-27(39)20-8-5-17(2)22(13-20)33-26-25-18(3)21(14-35(25)32-15-31-26)28(40)34(12-11-19-6-7-19)29(41)43-16-42-24(38)10-9-23(36)37/h5,8,13-15,19H,4,6-7,9-12,16H2,1-3H3,(H,30,39)(H,36,37)(H,31,32,33).
What are the key properties of 4-[[2-cyclopropylethyl-[4-[5-(ethylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]carbamoyl]oxymethoxy]-4-oxobutanoic acid?
4-[[2-cyclopropylethyl-[4-[5-(ethylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]carbamoyl]oxymethoxy]-4-oxobutanoic acid has a molecular weight of 594.63 g/mol, XLogP of 3.58, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-cyclopropylethyl-[4-[5-(ethylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]carbamoyl]oxymethoxy]-4-oxobutanoic acid is sourced from PubChem (CID 89173661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).