N-[N'-methyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbamimidoyl]-phenylmethoxyphosphonamidic acid

C16H24N5O3PS — CID 12926604

IUPACN-[N'-methyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbamimidoyl]-phenylmethoxyphosphonamidic acid
SMILESC/N=C(\NCCSCc1nc[nH]c1C)NP(=O)(O)OCc1ccccc1
InChIInChI=1S/C16H24N5O3PS/c1-13-15(20-12-19-13)11-26-9-8-18-16(17-2)21-25(22,23)24-10-14-6-4-3-5-7-14/h3-7,12H,8-11H2,1-2H3,(H,19,20)(H3,17,18,21,22,23)
InChIKeyVZJMASFQJGNGBG-UHFFFAOYSA-N
MW397.44 g/mol
LogP2.43
Rot. Bonds9

About N-[N'-methyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbamimidoyl]-phenylmethoxyphosphonamidic acid

N-[N'-methyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbamimidoyl]-phenylmethoxyphosphonamidic acid (PubChem CID 12926604) has the molecular formula C16H24N5O3PS and a molecular weight of 397.44 g/mol. Its IUPAC name is N-[N'-methyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbamimidoyl]-phenylmethoxyphosphonamidic acid.

Molecular Properties

Compound NameN-[N'-methyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbamimidoyl]-phenylmethoxyphosphonamidic acid
PubChem CID12926604
Molecular FormulaC16H24N5O3PS
Molecular Weight397.44 g/mol
Exact Mass397.13
IUPAC NameN-[N'-methyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbamimidoyl]-phenylmethoxyphosphonamidic acid
SMILESC/N=C(\NCCSCc1nc[nH]c1C)NP(=O)(O)OCc1ccccc1
InChIInChI=1S/C16H24N5O3PS/c1-13-15(20-12-19-13)11-26-9-8-18-16(17-2)21-25(22,23)24-10-14-6-4-3-5-7-14/h3-7,12H,8-11H2,1-2H3,(H,19,20)(H3,17,18,21,22,23)
InChIKeyVZJMASFQJGNGBG-UHFFFAOYSA-N
XLogP2.43
TPSA111.63 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 52.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imidazole_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 N-[N'-methyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbamimidoyl]-phenylmethoxyphosphonamidic acid?
The IUPAC name of N-[N'-methyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbamimidoyl]-phenylmethoxyphosphonamidic acid (CID 12926604) is N-[N'-methyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbamimidoyl]-phenylmethoxyphosphonamidic acid.
What is the SMILES notation for N-[N'-methyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbamimidoyl]-phenylmethoxyphosphonamidic acid?
The canonical SMILES for N-[N'-methyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbamimidoyl]-phenylmethoxyphosphonamidic acid is C/N=C(\NCCSCc1nc[nH]c1C)NP(=O)(O)OCc1ccccc1.
What is the InChIKey of N-[N'-methyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbamimidoyl]-phenylmethoxyphosphonamidic acid?
The InChIKey is VZJMASFQJGNGBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N5O3PS/c1-13-15(20-12-19-13)11-26-9-8-18-16(17-2)21-25(22,23)24-10-14-6-4-3-5-7-14/h3-7,12H,8-11H2,1-2H3,(H,19,20)(H3,17,18,21,22,23).
What are the key properties of N-[N'-methyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbamimidoyl]-phenylmethoxyphosphonamidic acid?
N-[N'-methyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbamimidoyl]-phenylmethoxyphosphonamidic acid has a molecular weight of 397.44 g/mol, XLogP of 2.43, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-methyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbamimidoyl]-phenylmethoxyphosphonamidic acid is sourced from PubChem (CID 12926604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).