[[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)phenyl]-[3-methyl-4-(propylcarbamoyl)-1H-pyrrole-2-carboximidoyl]carbamoyl]oxymethyl 4-phosphonooxybenzoate

C30H31N6O11P — CID 136606826

IUPAC[[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)phenyl]-[3-methyl-4-(propylcarbamoyl)-1H-pyrrole-2-carboximidoyl]carbamoyl]oxymethyl 4-phosphonooxybenzoate
SMILES[H]/N=C(\c1[nH]cc(C(=O)NCCC)c1C)N(C(=O)OCOC(=O)c1ccc(OP(=O)(O)O)cc1)c1cc(C(=O)Nc2ccon2)ccc1C
InChIInChI=1S/C30H31N6O11P/c1-4-12-32-28(38)22-15-33-25(18(22)3)26(31)36(23-14-20(6-5-17(23)2)27(37)34-24-11-13-46-35-24)30(40)45-16-44-29(39)19-7-9-21(10-8-19)47-48(41,42)43/h5-11,13-15,31,33H,4,12,16H2,1-3H3,(H,32,38)(H,34,35,37)(H2,41,42,43)/b31-26+
InChIKeyPHEWTJPTVFXMNF-GKPLWNPISA-N
MW682.58 g/mol
LogP4.27
Rot. Bonds12

About [[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)phenyl]-[3-methyl-4-(propylcarbamoyl)-1H-pyrrole-2-carboximidoyl]carbamoyl]oxymethyl 4-phosphonooxybenzoate

[[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)phenyl]-[3-methyl-4-(propylcarbamoyl)-1H-pyrrole-2-carboximidoyl]carbamoyl]oxymethyl 4-phosphonooxybenzoate (PubChem CID 136606826) has the molecular formula C30H31N6O11P and a molecular weight of 682.58 g/mol. Its IUPAC name is [[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)phenyl]-[3-methyl-4-(propylcarbamoyl)-1H-pyrrole-2-carboximidoyl]carbamoyl]oxymethyl 4-phosphonooxybenzoate.

Molecular Properties

Compound Name[[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)phenyl]-[3-methyl-4-(propylcarbamoyl)-1H-pyrrole-2-carboximidoyl]carbamoyl]oxymethyl 4-phosphonooxybenzoate
PubChem CID136606826
Molecular FormulaC30H31N6O11P
Molecular Weight682.58 g/mol
Exact Mass682.18
IUPAC Name[[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)phenyl]-[3-methyl-4-(propylcarbamoyl)-1H-pyrrole-2-carboximidoyl]carbamoyl]oxymethyl 4-phosphonooxybenzoate
SMILES[H]/N=C(\c1[nH]cc(C(=O)NCCC)c1C)N(C(=O)OCOC(=O)c1ccc(OP(=O)(O)O)cc1)c1cc(C(=O)Nc2ccon2)ccc1C
InChIInChI=1S/C30H31N6O11P/c1-4-12-32-28(38)22-15-33-25(18(22)3)26(31)36(23-14-20(6-5-17(23)2)27(37)34-24-11-13-46-35-24)30(40)45-16-44-29(39)19-7-9-21(10-8-19)47-48(41,42)43/h5-11,13-15,31,33H,4,12,16H2,1-3H3,(H,32,38)(H,34,35,37)(H2,41,42,43)/b31-26+
InChIKeyPHEWTJPTVFXMNF-GKPLWNPISA-N
XLogP4.27
TPSA246.47 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500682.58
LogP ≤ 54.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

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': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(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
[[[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-carbamoyl-2-methylphenyl)-[4-(ethylcarbamoyl)-3-methyl-1H-pyrrole-2-carboximidoyl]carbamoyl]oxymethoxy]-4-oxobut-2-enoic acid
CID 136606851
[[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
[[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)phenyl]-[5-methyl-6-(propylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamoyl]oxymethyl pyridine-3-carboxylate
CID 89164692
[[4-methyl-5-[N'-[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)phenyl]carbamimidoyl]-1H-pyrrole-3-carbonyl]-propylcarbamoyl]oxymethyl 2-hydroxyacetate
CID 136606975
[[5-[N'-[5-(ethylcarbamoyl)-2-methylphenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-propylcarbamoyl]oxymethyl 4-phosphonooxybenzoate
CID 136606862
[[4-(ethylcarbamoyl)-1,3-dimethylpyrrole-2-carboximidoyl]-[2-methyl-5-(propylcarbamoyl)phenyl]carbamoyl]oxymethyl 2-aminopropanoate
CID 89332168
4-amino-3-methyl-N-(1,2-oxazol-3-yl)benzamide
CID 62903600
[[5-[N-(aminomethylidene)-N'-[2-methyl-5-(propylcarbamoyl)phenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-propylcarbamoyl]oxymethyl 4-hydroxybenzoate
CID 143537418
4-butoxy-N-(1,2-oxazol-3-yl)benzamide
CID 25236391

Frequently Asked Questions

What is the IUPAC name of [[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)phenyl]-[3-methyl-4-(propylcarbamoyl)-1H-pyrrole-2-carboximidoyl]carbamoyl]oxymethyl 4-phosphonooxybenzoate?
The IUPAC name of [[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)phenyl]-[3-methyl-4-(propylcarbamoyl)-1H-pyrrole-2-carboximidoyl]carbamoyl]oxymethyl 4-phosphonooxybenzoate (CID 136606826) is [[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)phenyl]-[3-methyl-4-(propylcarbamoyl)-1H-pyrrole-2-carboximidoyl]carbamoyl]oxymethyl 4-phosphonooxybenzoate.
What is the SMILES notation for [[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)phenyl]-[3-methyl-4-(propylcarbamoyl)-1H-pyrrole-2-carboximidoyl]carbamoyl]oxymethyl 4-phosphonooxybenzoate?
The canonical SMILES for [[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)phenyl]-[3-methyl-4-(propylcarbamoyl)-1H-pyrrole-2-carboximidoyl]carbamoyl]oxymethyl 4-phosphonooxybenzoate is [H]/N=C(\c1[nH]cc(C(=O)NCCC)c1C)N(C(=O)OCOC(=O)c1ccc(OP(=O)(O)O)cc1)c1cc(C(=O)Nc2ccon2)ccc1C.
What is the InChIKey of [[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)phenyl]-[3-methyl-4-(propylcarbamoyl)-1H-pyrrole-2-carboximidoyl]carbamoyl]oxymethyl 4-phosphonooxybenzoate?
The InChIKey is PHEWTJPTVFXMNF-GKPLWNPISA-N. The full InChI is InChI=1S/C30H31N6O11P/c1-4-12-32-28(38)22-15-33-25(18(22)3)26(31)36(23-14-20(6-5-17(23)2)27(37)34-24-11-13-46-35-24)30(40)45-16-44-29(39)19-7-9-21(10-8-19)47-48(41,42)43/h5-11,13-15,31,33H,4,12,16H2,1-3H3,(H,32,38)(H,34,35,37)(H2,41,42,43)/b31-26+.
What are the key properties of [[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)phenyl]-[3-methyl-4-(propylcarbamoyl)-1H-pyrrole-2-carboximidoyl]carbamoyl]oxymethyl 4-phosphonooxybenzoate?
[[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)phenyl]-[3-methyl-4-(propylcarbamoyl)-1H-pyrrole-2-carboximidoyl]carbamoyl]oxymethyl 4-phosphonooxybenzoate has a molecular weight of 682.58 g/mol, XLogP of 4.27, 12 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)phenyl]-[3-methyl-4-(propylcarbamoyl)-1H-pyrrole-2-carboximidoyl]carbamoyl]oxymethyl 4-phosphonooxybenzoate is sourced from PubChem (CID 136606826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).