[[5-[N'-[5-(ethylcarbamoyl)-2-methylphenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-propylcarbamoyl]oxymethyl 4-phosphonooxybenzoate

C29H34N5O10P — CID 136606862

IUPAC[[5-[N'-[5-(ethylcarbamoyl)-2-methylphenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-propylcarbamoyl]oxymethyl 4-phosphonooxybenzoate
SMILESCCCN(C(=O)OCOC(=O)c1ccc(OP(=O)(O)O)cc1)C(=O)c1c[nH]c(/C(N)=N/c2cc(C(=O)NCC)ccc2C)c1C
InChIInChI=1S/C29H34N5O10P/c1-5-13-34(29(38)43-16-42-28(37)19-9-11-21(12-10-19)44-45(39,40)41)27(36)22-15-32-24(18(22)4)25(30)33-23-14-20(8-7-17(23)3)26(35)31-6-2/h7-12,14-15,32H,5-6,13,16H2,1-4H3,(H2,30,33)(H,31,35)(H2,39,40,41)
InChIKeyAZRBRVPRHMXHTJ-UHFFFAOYSA-N
MW643.59 g/mol
LogP3.69
Rot. Bonds12

About [[5-[N'-[5-(ethylcarbamoyl)-2-methylphenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-propylcarbamoyl]oxymethyl 4-phosphonooxybenzoate

[[5-[N'-[5-(ethylcarbamoyl)-2-methylphenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-propylcarbamoyl]oxymethyl 4-phosphonooxybenzoate (PubChem CID 136606862) has the molecular formula C29H34N5O10P and a molecular weight of 643.59 g/mol. Its IUPAC name is [[5-[N'-[5-(ethylcarbamoyl)-2-methylphenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-propylcarbamoyl]oxymethyl 4-phosphonooxybenzoate.

Molecular Properties

Compound Name[[5-[N'-[5-(ethylcarbamoyl)-2-methylphenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-propylcarbamoyl]oxymethyl 4-phosphonooxybenzoate
PubChem CID136606862
Molecular FormulaC29H34N5O10P
Molecular Weight643.59 g/mol
Exact Mass643.20
IUPAC Name[[5-[N'-[5-(ethylcarbamoyl)-2-methylphenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-propylcarbamoyl]oxymethyl 4-phosphonooxybenzoate
SMILESCCCN(C(=O)OCOC(=O)c1ccc(OP(=O)(O)O)cc1)C(=O)c1c[nH]c(/C(N)=N/c2cc(C(=O)NCC)ccc2C)c1C
InChIInChI=1S/C29H34N5O10P/c1-5-13-34(29(38)43-16-42-28(37)19-9-11-21(12-10-19)44-45(39,40)41)27(36)22-15-32-24(18(22)4)25(30)33-23-14-20(8-7-17(23)3)26(35)31-6-2/h7-12,14-15,32H,5-6,13,16H2,1-4H3,(H2,30,33)(H,31,35)(H2,39,40,41)
InChIKeyAZRBRVPRHMXHTJ-UHFFFAOYSA-N
XLogP3.69
TPSA222.94 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.59
LogP ≤ 53.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of [[5-[N'-[5-(ethylcarbamoyl)-2-methylphenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-propylcarbamoyl]oxymethyl 4-phosphonooxybenzoate?
The IUPAC name of [[5-[N'-[5-(ethylcarbamoyl)-2-methylphenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-propylcarbamoyl]oxymethyl 4-phosphonooxybenzoate (CID 136606862) is [[5-[N'-[5-(ethylcarbamoyl)-2-methylphenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-propylcarbamoyl]oxymethyl 4-phosphonooxybenzoate.
What is the SMILES notation for [[5-[N'-[5-(ethylcarbamoyl)-2-methylphenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-propylcarbamoyl]oxymethyl 4-phosphonooxybenzoate?
The canonical SMILES for [[5-[N'-[5-(ethylcarbamoyl)-2-methylphenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-propylcarbamoyl]oxymethyl 4-phosphonooxybenzoate is CCCN(C(=O)OCOC(=O)c1ccc(OP(=O)(O)O)cc1)C(=O)c1c[nH]c(/C(N)=N/c2cc(C(=O)NCC)ccc2C)c1C.
What is the InChIKey of [[5-[N'-[5-(ethylcarbamoyl)-2-methylphenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-propylcarbamoyl]oxymethyl 4-phosphonooxybenzoate?
The InChIKey is AZRBRVPRHMXHTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N5O10P/c1-5-13-34(29(38)43-16-42-28(37)19-9-11-21(12-10-19)44-45(39,40)41)27(36)22-15-32-24(18(22)4)25(30)33-23-14-20(8-7-17(23)3)26(35)31-6-2/h7-12,14-15,32H,5-6,13,16H2,1-4H3,(H2,30,33)(H,31,35)(H2,39,40,41).
What are the key properties of [[5-[N'-[5-(ethylcarbamoyl)-2-methylphenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-propylcarbamoyl]oxymethyl 4-phosphonooxybenzoate?
[[5-[N'-[5-(ethylcarbamoyl)-2-methylphenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-propylcarbamoyl]oxymethyl 4-phosphonooxybenzoate has a molecular weight of 643.59 g/mol, XLogP of 3.69, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-[N'-[5-(ethylcarbamoyl)-2-methylphenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-propylcarbamoyl]oxymethyl 4-phosphonooxybenzoate is sourced from PubChem (CID 136606862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).