[N-[4-(cyclopropylcarbamoyl)-1,3-dimethylpyrrole-2-carboximidoyl]-5-(ethylcarbamoyl)-2-methylanilino]oxymethoxymethyl 2-hydroxypropanoate

C26H35N5O7 — CID 89331939

IUPAC[N-[4-(cyclopropylcarbamoyl)-1,3-dimethylpyrrole-2-carboximidoyl]-5-(ethylcarbamoyl)-2-methylanilino]oxymethoxymethyl 2-hydroxypropanoate
SMILES[H]/N=C(\c1c(C)c(C(=O)NC2CC2)cn1C)N(OCOCOC(=O)C(C)O)c1cc(C(=O)NCC)ccc1C
InChIInChI=1S/C26H35N5O7/c1-6-28-24(33)18-8-7-15(2)21(11-18)31(38-14-36-13-37-26(35)17(4)32)23(27)22-16(3)20(12-30(22)5)25(34)29-19-9-10-19/h7-8,11-12,17,19,27,32H,6,9-10,13-14H2,1-5H3,(H,28,33)(H,29,34)/b27-23+
InChIKeyFCZHPCRZTLCMKH-SLEBQGDGSA-N
MW529.59 g/mol
LogP1.90
Rot. Bonds12

About [N-[4-(cyclopropylcarbamoyl)-1,3-dimethylpyrrole-2-carboximidoyl]-5-(ethylcarbamoyl)-2-methylanilino]oxymethoxymethyl 2-hydroxypropanoate

[N-[4-(cyclopropylcarbamoyl)-1,3-dimethylpyrrole-2-carboximidoyl]-5-(ethylcarbamoyl)-2-methylanilino]oxymethoxymethyl 2-hydroxypropanoate (PubChem CID 89331939) has the molecular formula C26H35N5O7 and a molecular weight of 529.59 g/mol. Its IUPAC name is [N-[4-(cyclopropylcarbamoyl)-1,3-dimethylpyrrole-2-carboximidoyl]-5-(ethylcarbamoyl)-2-methylanilino]oxymethoxymethyl 2-hydroxypropanoate.

Molecular Properties

Compound Name[N-[4-(cyclopropylcarbamoyl)-1,3-dimethylpyrrole-2-carboximidoyl]-5-(ethylcarbamoyl)-2-methylanilino]oxymethoxymethyl 2-hydroxypropanoate
PubChem CID89331939
Molecular FormulaC26H35N5O7
Molecular Weight529.59 g/mol
Exact Mass529.25
IUPAC Name[N-[4-(cyclopropylcarbamoyl)-1,3-dimethylpyrrole-2-carboximidoyl]-5-(ethylcarbamoyl)-2-methylanilino]oxymethoxymethyl 2-hydroxypropanoate
SMILES[H]/N=C(\c1c(C)c(C(=O)NC2CC2)cn1C)N(OCOCOC(=O)C(C)O)c1cc(C(=O)NCC)ccc1C
InChIInChI=1S/C26H35N5O7/c1-6-28-24(33)18-8-7-15(2)21(11-18)31(38-14-36-13-37-26(35)17(4)32)23(27)22-16(3)20(12-30(22)5)25(34)29-19-9-10-19/h7-8,11-12,17,19,27,32H,6,9-10,13-14H2,1-5H3,(H,28,33)(H,29,34)/b27-23+
InChIKeyFCZHPCRZTLCMKH-SLEBQGDGSA-N
XLogP1.90
TPSA155.21 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.59
LogP ≤ 51.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(5-carbamoyl-2-methylphenyl)-[4-(ethylcarbamoyl)-1,3-dimethylpyrrole-2-carboximidoyl]carbamoyl]oxymethyl 2-hydroxypropanoate
CID 89332189
[[4-(ethylcarbamoyl)-1,3-dimethylpyrrole-2-carboximidoyl]-[2-methyl-5-(propylcarbamoyl)phenyl]carbamoyl]oxymethyl 2-aminopropanoate
CID 89332168
[[5-(cyclopropylcarbamoyl)-N-[C-[4-(ethylcarbamoyl)-3-methyl-1H-pyrrol-2-yl]-N-methanimidoylcarbonimidoyl]-2-methylanilino]-hydroxymethoxy]methyl 2-hydroxypropanoate
CID 143537452
[[5-[N'-[5-(ethylcarbamoyl)-2-methylphenyl]carbamimidoyl]-1,4-dimethylpyrrole-3-carbonyl]-propylcarbamoyl]oxymethyl 2-aminopropanoate
CID 89331999
[[5-(cyclopropylcarbamoyl)-2-methylphenyl]-[6-(ethylcarbamoyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamoyl]oxymethyl 4-hydroxybenzoate
CID 89162746
[cyclopropyl-[5-[N'-[5-(cyclopropylcarbamoyl)-2-methylphenyl]carbamimidoyl]-1,4-dimethylpyrrole-3-carbonyl]carbamoyl]oxymethyl 4-hydroxybenzoate
CID 89331847
(E)-4-[[(5-carbamoyl-2-methylphenyl)-[4-(ethylcarbamoyl)-3-methyl-1H-pyrrole-2-carboximidoyl]carbamoyl]oxymethoxy]-4-oxobut-2-enoic acid
CID 136606851
N-[(2S)-butan-2-yl]-4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 10477230
3-[5-amino-4-[3-(ethylcarbamoyl)benzoyl]imidazol-1-yl]-N-cyclopropyl-4-methylbenzamide
CID 24860659
[cyclopropyl-[3-[[6-(ethylcarbamoyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-4-methylbenzoyl]carbamoyl]oxymethyl 2-aminopropanoate
CID 89162767
[[5-(2-cyclopropylacetyl)-2-methylphenyl]-[6-(cyclopropylcarbamoyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamoyl]oxymethyl 2-formamidopropanoate
CID 89173668
N-ethyl-3-methyl-4-propan-2-ylbenzamide
CID 58969990

Frequently Asked Questions

What is the IUPAC name of [N-[4-(cyclopropylcarbamoyl)-1,3-dimethylpyrrole-2-carboximidoyl]-5-(ethylcarbamoyl)-2-methylanilino]oxymethoxymethyl 2-hydroxypropanoate?
The IUPAC name of [N-[4-(cyclopropylcarbamoyl)-1,3-dimethylpyrrole-2-carboximidoyl]-5-(ethylcarbamoyl)-2-methylanilino]oxymethoxymethyl 2-hydroxypropanoate (CID 89331939) is [N-[4-(cyclopropylcarbamoyl)-1,3-dimethylpyrrole-2-carboximidoyl]-5-(ethylcarbamoyl)-2-methylanilino]oxymethoxymethyl 2-hydroxypropanoate.
What is the SMILES notation for [N-[4-(cyclopropylcarbamoyl)-1,3-dimethylpyrrole-2-carboximidoyl]-5-(ethylcarbamoyl)-2-methylanilino]oxymethoxymethyl 2-hydroxypropanoate?
The canonical SMILES for [N-[4-(cyclopropylcarbamoyl)-1,3-dimethylpyrrole-2-carboximidoyl]-5-(ethylcarbamoyl)-2-methylanilino]oxymethoxymethyl 2-hydroxypropanoate is [H]/N=C(\c1c(C)c(C(=O)NC2CC2)cn1C)N(OCOCOC(=O)C(C)O)c1cc(C(=O)NCC)ccc1C.
What is the InChIKey of [N-[4-(cyclopropylcarbamoyl)-1,3-dimethylpyrrole-2-carboximidoyl]-5-(ethylcarbamoyl)-2-methylanilino]oxymethoxymethyl 2-hydroxypropanoate?
The InChIKey is FCZHPCRZTLCMKH-SLEBQGDGSA-N. The full InChI is InChI=1S/C26H35N5O7/c1-6-28-24(33)18-8-7-15(2)21(11-18)31(38-14-36-13-37-26(35)17(4)32)23(27)22-16(3)20(12-30(22)5)25(34)29-19-9-10-19/h7-8,11-12,17,19,27,32H,6,9-10,13-14H2,1-5H3,(H,28,33)(H,29,34)/b27-23+.
What are the key properties of [N-[4-(cyclopropylcarbamoyl)-1,3-dimethylpyrrole-2-carboximidoyl]-5-(ethylcarbamoyl)-2-methylanilino]oxymethoxymethyl 2-hydroxypropanoate?
[N-[4-(cyclopropylcarbamoyl)-1,3-dimethylpyrrole-2-carboximidoyl]-5-(ethylcarbamoyl)-2-methylanilino]oxymethoxymethyl 2-hydroxypropanoate has a molecular weight of 529.59 g/mol, XLogP of 1.90, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [N-[4-(cyclopropylcarbamoyl)-1,3-dimethylpyrrole-2-carboximidoyl]-5-(ethylcarbamoyl)-2-methylanilino]oxymethoxymethyl 2-hydroxypropanoate is sourced from PubChem (CID 89331939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).