[2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-4,5-dihydroimidazol-1-yl]-phenylmethoxyphosphinic acid

C17H24N5O3PS — CID 54048312

IUPAC[2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-4,5-dihydroimidazol-1-yl]-phenylmethoxyphosphinic acid
SMILESCc1[nH]cnc1CSCCNC1=NCCN1P(=O)(O)OCc1ccccc1
InChIInChI=1S/C17H24N5O3PS/c1-14-16(21-13-20-14)12-27-10-8-19-17-18-7-9-22(17)26(23,24)25-11-15-5-3-2-4-6-15/h2-6,13H,7-12H2,1H3,(H,18,19)(H,20,21)(H,23,24)
InChIKeyLRCSTIQPKIVYET-UHFFFAOYSA-N
MW409.45 g/mol
LogP2.53
Rot. Bonds9

About [2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-4,5-dihydroimidazol-1-yl]-phenylmethoxyphosphinic acid

[2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-4,5-dihydroimidazol-1-yl]-phenylmethoxyphosphinic acid (PubChem CID 54048312) has the molecular formula C17H24N5O3PS and a molecular weight of 409.45 g/mol. Its IUPAC name is [2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-4,5-dihydroimidazol-1-yl]-phenylmethoxyphosphinic acid.

Molecular Properties

Compound Name[2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-4,5-dihydroimidazol-1-yl]-phenylmethoxyphosphinic acid
PubChem CID54048312
Molecular FormulaC17H24N5O3PS
Molecular Weight409.45 g/mol
Exact Mass409.13
IUPAC Name[2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-4,5-dihydroimidazol-1-yl]-phenylmethoxyphosphinic acid
SMILESCc1[nH]cnc1CSCCNC1=NCCN1P(=O)(O)OCc1ccccc1
InChIInChI=1S/C17H24N5O3PS/c1-14-16(21-13-20-14)12-27-10-8-19-17-18-7-9-22(17)26(23,24)25-11-15-5-3-2-4-6-15/h2-6,13H,7-12H2,1H3,(H,18,19)(H,20,21)(H,23,24)
InChIKeyLRCSTIQPKIVYET-UHFFFAOYSA-N
XLogP2.53
TPSA102.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 52.53
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': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-4,5-dihydroimidazol-1-yl]-phenylmethoxyphosphinic acid?
The IUPAC name of [2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-4,5-dihydroimidazol-1-yl]-phenylmethoxyphosphinic acid (CID 54048312) is [2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-4,5-dihydroimidazol-1-yl]-phenylmethoxyphosphinic acid.
What is the SMILES notation for [2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-4,5-dihydroimidazol-1-yl]-phenylmethoxyphosphinic acid?
The canonical SMILES for [2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-4,5-dihydroimidazol-1-yl]-phenylmethoxyphosphinic acid is Cc1[nH]cnc1CSCCNC1=NCCN1P(=O)(O)OCc1ccccc1.
What is the InChIKey of [2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-4,5-dihydroimidazol-1-yl]-phenylmethoxyphosphinic acid?
The InChIKey is LRCSTIQPKIVYET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N5O3PS/c1-14-16(21-13-20-14)12-27-10-8-19-17-18-7-9-22(17)26(23,24)25-11-15-5-3-2-4-6-15/h2-6,13H,7-12H2,1H3,(H,18,19)(H,20,21)(H,23,24).
What are the key properties of [2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-4,5-dihydroimidazol-1-yl]-phenylmethoxyphosphinic acid?
[2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-4,5-dihydroimidazol-1-yl]-phenylmethoxyphosphinic acid has a molecular weight of 409.45 g/mol, XLogP of 2.53, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-4,5-dihydroimidazol-1-yl]-phenylmethoxyphosphinic acid is sourced from PubChem (CID 54048312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).