[hydroxy-[5-(propanoylamino)pentyl]phosphoryl]methyl-[5-(propanoylamino)pentyl]phosphinic acid

C17H36N2O6P2 — CID 58238358

IUPAC[hydroxy-[5-(propanoylamino)pentyl]phosphoryl]methyl-[5-(propanoylamino)pentyl]phosphinic acid
SMILESCCC(=O)NCCCCCP(=O)(O)CP(=O)(O)CCCCCNC(=O)CC
InChIInChI=1S/C17H36N2O6P2/c1-3-16(20)18-11-7-5-9-13-26(22,23)15-27(24,25)14-10-6-8-12-19-17(21)4-2/h3-15H2,1-2H3,(H,18,20)(H,19,21)(H,22,23)(H,24,25)
InChIKeySVPKKJWCOGLLAP-UHFFFAOYSA-N
MW426.43 g/mol
LogP2.88
Rot. Bonds16

About [hydroxy-[5-(propanoylamino)pentyl]phosphoryl]methyl-[5-(propanoylamino)pentyl]phosphinic acid

[hydroxy-[5-(propanoylamino)pentyl]phosphoryl]methyl-[5-(propanoylamino)pentyl]phosphinic acid (PubChem CID 58238358) has the molecular formula C17H36N2O6P2 and a molecular weight of 426.43 g/mol. Its IUPAC name is [hydroxy-[5-(propanoylamino)pentyl]phosphoryl]methyl-[5-(propanoylamino)pentyl]phosphinic acid.

Molecular Properties

Compound Name[hydroxy-[5-(propanoylamino)pentyl]phosphoryl]methyl-[5-(propanoylamino)pentyl]phosphinic acid
PubChem CID58238358
Molecular FormulaC17H36N2O6P2
Molecular Weight426.43 g/mol
Exact Mass426.20
IUPAC Name[hydroxy-[5-(propanoylamino)pentyl]phosphoryl]methyl-[5-(propanoylamino)pentyl]phosphinic acid
SMILESCCC(=O)NCCCCCP(=O)(O)CP(=O)(O)CCCCCNC(=O)CC
InChIInChI=1S/C17H36N2O6P2/c1-3-16(20)18-11-7-5-9-13-26(22,23)15-27(24,25)14-10-6-8-12-19-17(21)4-2/h3-15H2,1-2H3,(H,18,20)(H,19,21)(H,22,23)(H,24,25)
InChIKeySVPKKJWCOGLLAP-UHFFFAOYSA-N
XLogP2.88
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.43
LogP ≤ 52.88
H-Bond Donors ≤ 54
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 [hydroxy-[5-(propanoylamino)pentyl]phosphoryl]methyl-[5-(propanoylamino)pentyl]phosphinic acid?
The IUPAC name of [hydroxy-[5-(propanoylamino)pentyl]phosphoryl]methyl-[5-(propanoylamino)pentyl]phosphinic acid (CID 58238358) is [hydroxy-[5-(propanoylamino)pentyl]phosphoryl]methyl-[5-(propanoylamino)pentyl]phosphinic acid.
What is the SMILES notation for [hydroxy-[5-(propanoylamino)pentyl]phosphoryl]methyl-[5-(propanoylamino)pentyl]phosphinic acid?
The canonical SMILES for [hydroxy-[5-(propanoylamino)pentyl]phosphoryl]methyl-[5-(propanoylamino)pentyl]phosphinic acid is CCC(=O)NCCCCCP(=O)(O)CP(=O)(O)CCCCCNC(=O)CC.
What is the InChIKey of [hydroxy-[5-(propanoylamino)pentyl]phosphoryl]methyl-[5-(propanoylamino)pentyl]phosphinic acid?
The InChIKey is SVPKKJWCOGLLAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36N2O6P2/c1-3-16(20)18-11-7-5-9-13-26(22,23)15-27(24,25)14-10-6-8-12-19-17(21)4-2/h3-15H2,1-2H3,(H,18,20)(H,19,21)(H,22,23)(H,24,25).
What are the key properties of [hydroxy-[5-(propanoylamino)pentyl]phosphoryl]methyl-[5-(propanoylamino)pentyl]phosphinic acid?
[hydroxy-[5-(propanoylamino)pentyl]phosphoryl]methyl-[5-(propanoylamino)pentyl]phosphinic acid has a molecular weight of 426.43 g/mol, XLogP of 2.88, 16 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [hydroxy-[5-(propanoylamino)pentyl]phosphoryl]methyl-[5-(propanoylamino)pentyl]phosphinic acid is sourced from PubChem (CID 58238358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).