N-[N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-C-methylsulfanylcarbonimidoyl]-(1-phenylpropan-2-yloxy)phosphonamidic acid

C18H27N4O3PS2 — CID 21162064

IUPACN-[N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-C-methylsulfanylcarbonimidoyl]-(1-phenylpropan-2-yloxy)phosphonamidic acid
SMILESCS/C(=N\CCSCc1nc[nH]c1C)NP(=O)(O)OC(C)Cc1ccccc1
InChIInChI=1S/C18H27N4O3PS2/c1-14(11-16-7-5-4-6-8-16)25-26(23,24)22-18(27-3)19-9-10-28-12-17-15(2)20-13-21-17/h4-8,13-14H,9-12H2,1-3H3,(H,20,21)(H2,19,22,23,24)
InChIKeyFZWUCCFZLMYHAV-UHFFFAOYSA-N
MW442.55 g/mol
LogP4.01
Rot. Bonds10

About N-[N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-C-methylsulfanylcarbonimidoyl]-(1-phenylpropan-2-yloxy)phosphonamidic acid

N-[N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-C-methylsulfanylcarbonimidoyl]-(1-phenylpropan-2-yloxy)phosphonamidic acid (PubChem CID 21162064) has the molecular formula C18H27N4O3PS2 and a molecular weight of 442.55 g/mol. Its IUPAC name is N-[N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-C-methylsulfanylcarbonimidoyl]-(1-phenylpropan-2-yloxy)phosphonamidic acid.

Molecular Properties

Compound NameN-[N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-C-methylsulfanylcarbonimidoyl]-(1-phenylpropan-2-yloxy)phosphonamidic acid
PubChem CID21162064
Molecular FormulaC18H27N4O3PS2
Molecular Weight442.55 g/mol
Exact Mass442.13
IUPAC NameN-[N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-C-methylsulfanylcarbonimidoyl]-(1-phenylpropan-2-yloxy)phosphonamidic acid
SMILESCS/C(=N\CCSCc1nc[nH]c1C)NP(=O)(O)OC(C)Cc1ccccc1
InChIInChI=1S/C18H27N4O3PS2/c1-14(11-16-7-5-4-6-8-16)25-26(23,24)22-18(27-3)19-9-10-28-12-17-15(2)20-13-21-17/h4-8,13-14H,9-12H2,1-3H3,(H,20,21)(H2,19,22,23,24)
InChIKeyFZWUCCFZLMYHAV-UHFFFAOYSA-N
XLogP4.01
TPSA99.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.55
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-C-methylsulfanylcarbonimidoyl]-(1-phenylpropan-2-yloxy)phosphonamidic acid?
The IUPAC name of N-[N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-C-methylsulfanylcarbonimidoyl]-(1-phenylpropan-2-yloxy)phosphonamidic acid (CID 21162064) is N-[N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-C-methylsulfanylcarbonimidoyl]-(1-phenylpropan-2-yloxy)phosphonamidic acid.
What is the SMILES notation for N-[N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-C-methylsulfanylcarbonimidoyl]-(1-phenylpropan-2-yloxy)phosphonamidic acid?
The canonical SMILES for N-[N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-C-methylsulfanylcarbonimidoyl]-(1-phenylpropan-2-yloxy)phosphonamidic acid is CS/C(=N\CCSCc1nc[nH]c1C)NP(=O)(O)OC(C)Cc1ccccc1.
What is the InChIKey of N-[N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-C-methylsulfanylcarbonimidoyl]-(1-phenylpropan-2-yloxy)phosphonamidic acid?
The InChIKey is FZWUCCFZLMYHAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N4O3PS2/c1-14(11-16-7-5-4-6-8-16)25-26(23,24)22-18(27-3)19-9-10-28-12-17-15(2)20-13-21-17/h4-8,13-14H,9-12H2,1-3H3,(H,20,21)(H2,19,22,23,24).
What are the key properties of N-[N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-C-methylsulfanylcarbonimidoyl]-(1-phenylpropan-2-yloxy)phosphonamidic acid?
N-[N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-C-methylsulfanylcarbonimidoyl]-(1-phenylpropan-2-yloxy)phosphonamidic acid has a molecular weight of 442.55 g/mol, XLogP of 4.01, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-C-methylsulfanylcarbonimidoyl]-(1-phenylpropan-2-yloxy)phosphonamidic acid is sourced from PubChem (CID 21162064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).