3-[[5-[4-(1-phenylcyclopentyl)butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid

C24H35N2O3PS — CID 90218391

IUPAC3-[[5-[4-(1-phenylcyclopentyl)butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid
SMILESO=P(O)(O)CCCNCc1ccc(SCCCCC2(c3ccccc3)CCCC2)cn1
InChIInChI=1S/C24H35N2O3PS/c27-30(28,29)17-8-16-25-19-22-11-12-23(20-26-22)31-18-7-6-15-24(13-4-5-14-24)21-9-2-1-3-10-21/h1-3,9-12,20,25H,4-8,13-19H2,(H2,27,28,29)
InChIKeyPRMXSKVMDWCNRG-UHFFFAOYSA-N
MW462.60 g/mol
LogP5.51
Rot. Bonds13

About 3-[[5-[4-(1-phenylcyclopentyl)butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid

3-[[5-[4-(1-phenylcyclopentyl)butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid (PubChem CID 90218391) has the molecular formula C24H35N2O3PS and a molecular weight of 462.60 g/mol. Its IUPAC name is 3-[[5-[4-(1-phenylcyclopentyl)butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid.

Molecular Properties

Compound Name3-[[5-[4-(1-phenylcyclopentyl)butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid
PubChem CID90218391
Molecular FormulaC24H35N2O3PS
Molecular Weight462.60 g/mol
Exact Mass462.21
IUPAC Name3-[[5-[4-(1-phenylcyclopentyl)butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid
SMILESO=P(O)(O)CCCNCc1ccc(SCCCCC2(c3ccccc3)CCCC2)cn1
InChIInChI=1S/C24H35N2O3PS/c27-30(28,29)17-8-16-25-19-22-11-12-23(20-26-22)31-18-7-6-15-24(13-4-5-14-24)21-9-2-1-3-10-21/h1-3,9-12,20,25H,4-8,13-19H2,(H2,27,28,29)
InChIKeyPRMXSKVMDWCNRG-UHFFFAOYSA-N
XLogP5.51
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.60
LogP ≤ 55.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 3-[[5-[4-(1-phenylcyclopentyl)butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid?
The IUPAC name of 3-[[5-[4-(1-phenylcyclopentyl)butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid (CID 90218391) is 3-[[5-[4-(1-phenylcyclopentyl)butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid.
What is the SMILES notation for 3-[[5-[4-(1-phenylcyclopentyl)butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid?
The canonical SMILES for 3-[[5-[4-(1-phenylcyclopentyl)butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid is O=P(O)(O)CCCNCc1ccc(SCCCCC2(c3ccccc3)CCCC2)cn1.
What is the InChIKey of 3-[[5-[4-(1-phenylcyclopentyl)butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid?
The InChIKey is PRMXSKVMDWCNRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N2O3PS/c27-30(28,29)17-8-16-25-19-22-11-12-23(20-26-22)31-18-7-6-15-24(13-4-5-14-24)21-9-2-1-3-10-21/h1-3,9-12,20,25H,4-8,13-19H2,(H2,27,28,29).
What are the key properties of 3-[[5-[4-(1-phenylcyclopentyl)butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid?
3-[[5-[4-(1-phenylcyclopentyl)butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid has a molecular weight of 462.60 g/mol, XLogP of 5.51, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[4-(1-phenylcyclopentyl)butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid is sourced from PubChem (CID 90218391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).