phosphonooxymethyl N-[5-[N-(aminomethylidene)-N'-[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)phenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-N-propylcarbamate

C24H28N7O9P — CID 143537321

IUPACphosphonooxymethyl N-[5-[N-(aminomethylidene)-N'-[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)phenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-N-propylcarbamate
SMILESCCCN(C(=O)OCOP(=O)(O)O)C(=O)c1c[nH]c(C(=N/c2cc(C(=O)Nc3ccon3)ccc2C)/N=C/N)c1C
InChIInChI=1S/C24H28N7O9P/c1-4-8-31(24(34)38-13-40-41(35,36)37)23(33)17-11-26-20(15(17)3)21(27-12-25)28-18-10-16(6-5-14(18)2)22(32)29-19-7-9-39-30-19/h5-7,9-12,26H,4,8,13H2,1-3H3,(H2,25,27,28)(H,29,30,32)(H2,35,36,37)
InChIKeyGLJCHSCLBNSBDS-UHFFFAOYSA-N
MW589.50 g/mol
LogP2.99
Rot. Bonds10

About phosphonooxymethyl N-[5-[N-(aminomethylidene)-N'-[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)phenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-N-propylcarbamate

phosphonooxymethyl N-[5-[N-(aminomethylidene)-N'-[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)phenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-N-propylcarbamate (PubChem CID 143537321) has the molecular formula C24H28N7O9P and a molecular weight of 589.50 g/mol. Its IUPAC name is phosphonooxymethyl N-[5-[N-(aminomethylidene)-N'-[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)phenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-N-propylcarbamate.

Molecular Properties

Compound Namephosphonooxymethyl N-[5-[N-(aminomethylidene)-N'-[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)phenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-N-propylcarbamate
PubChem CID143537321
Molecular FormulaC24H28N7O9P
Molecular Weight589.50 g/mol
Exact Mass589.17
IUPAC Namephosphonooxymethyl N-[5-[N-(aminomethylidene)-N'-[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)phenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-N-propylcarbamate
SMILESCCCN(C(=O)OCOP(=O)(O)O)C(=O)c1c[nH]c(C(=N/c2cc(C(=O)Nc3ccon3)ccc2C)/N=C/N)c1C
InChIInChI=1S/C24H28N7O9P/c1-4-8-31(24(34)38-13-40-41(35,36)37)23(33)17-11-26-20(15(17)3)21(27-12-25)28-18-10-16(6-5-14(18)2)22(32)29-19-7-9-39-30-19/h5-7,9-12,26H,4,8,13H2,1-3H3,(H2,25,27,28)(H,29,30,32)(H2,35,36,37)
InChIKeyGLJCHSCLBNSBDS-UHFFFAOYSA-N
XLogP2.99
TPSA235.03 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.50
LogP ≤ 52.99
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 phosphonooxymethyl N-[5-[N-(aminomethylidene)-N'-[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)phenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-N-propylcarbamate?
The IUPAC name of 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) is phosphonooxymethyl N-[5-[N-(aminomethylidene)-N'-[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)phenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-N-propylcarbamate.
What is the SMILES notation for phosphonooxymethyl N-[5-[N-(aminomethylidene)-N'-[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)phenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-N-propylcarbamate?
The canonical SMILES for phosphonooxymethyl N-[5-[N-(aminomethylidene)-N'-[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)phenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-N-propylcarbamate is CCCN(C(=O)OCOP(=O)(O)O)C(=O)c1c[nH]c(C(=N/c2cc(C(=O)Nc3ccon3)ccc2C)/N=C/N)c1C.
What is the InChIKey of phosphonooxymethyl N-[5-[N-(aminomethylidene)-N'-[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)phenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-N-propylcarbamate?
The InChIKey is GLJCHSCLBNSBDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N7O9P/c1-4-8-31(24(34)38-13-40-41(35,36)37)23(33)17-11-26-20(15(17)3)21(27-12-25)28-18-10-16(6-5-14(18)2)22(32)29-19-7-9-39-30-19/h5-7,9-12,26H,4,8,13H2,1-3H3,(H2,25,27,28)(H,29,30,32)(H2,35,36,37).
What are the key properties of phosphonooxymethyl N-[5-[N-(aminomethylidene)-N'-[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)phenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-N-propylcarbamate?
phosphonooxymethyl N-[5-[N-(aminomethylidene)-N'-[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)phenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-N-propylcarbamate has a molecular weight of 589.50 g/mol, XLogP of 2.99, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for phosphonooxymethyl N-[5-[N-(aminomethylidene)-N'-[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)phenyl]carbamimidoyl]-4-methyl-1H-pyrrole-3-carbonyl]-N-propylcarbamate is sourced from PubChem (CID 143537321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).