[(3R,5S)-1-[6-(hex-5-ynoylamino)hexanoyl]-5-(hydroxymethyl)pyrrolidin-3-yl]oxy-hydroxy-oxophosphanium

C17H28N2O6P+ — CID 170122709

IUPAC[(3R,5S)-1-[6-(hex-5-ynoylamino)hexanoyl]-5-(hydroxymethyl)pyrrolidin-3-yl]oxy-hydroxy-oxophosphanium
SMILESC#CCCCC(=O)NCCCCCC(=O)N1C[C@H](O[P+](=O)O)C[C@H]1CO
InChIInChI=1S/C17H27N2O6P/c1-2-3-5-8-16(21)18-10-7-4-6-9-17(22)19-12-15(25-26(23)24)11-14(19)13-20/h1,14-15,20H,3-13H2,(H-,18,21,23,24)/p+1/t14-,15+/m0/s1
InChIKeyKMBHPTOQSPFHSV-LSDHHAIUSA-O
MW387.39 g/mol
LogP1.09
Rot. Bonds12

About [(3R,5S)-1-[6-(hex-5-ynoylamino)hexanoyl]-5-(hydroxymethyl)pyrrolidin-3-yl]oxy-hydroxy-oxophosphanium

[(3R,5S)-1-[6-(hex-5-ynoylamino)hexanoyl]-5-(hydroxymethyl)pyrrolidin-3-yl]oxy-hydroxy-oxophosphanium (PubChem CID 170122709) has the molecular formula C17H28N2O6P+ and a molecular weight of 387.39 g/mol. Its IUPAC name is [(3R,5S)-1-[6-(hex-5-ynoylamino)hexanoyl]-5-(hydroxymethyl)pyrrolidin-3-yl]oxy-hydroxy-oxophosphanium.

Molecular Properties

Compound Name[(3R,5S)-1-[6-(hex-5-ynoylamino)hexanoyl]-5-(hydroxymethyl)pyrrolidin-3-yl]oxy-hydroxy-oxophosphanium
PubChem CID170122709
Molecular FormulaC17H28N2O6P+
Molecular Weight387.39 g/mol
Exact Mass387.17
IUPAC Name[(3R,5S)-1-[6-(hex-5-ynoylamino)hexanoyl]-5-(hydroxymethyl)pyrrolidin-3-yl]oxy-hydroxy-oxophosphanium
SMILESC#CCCCC(=O)NCCCCCC(=O)N1C[C@H](O[P+](=O)O)C[C@H]1CO
InChIInChI=1S/C17H27N2O6P/c1-2-3-5-8-16(21)18-10-7-4-6-9-17(22)19-12-15(25-26(23)24)11-14(19)13-20/h1,14-15,20H,3-13H2,(H-,18,21,23,24)/p+1/t14-,15+/m0/s1
InChIKeyKMBHPTOQSPFHSV-LSDHHAIUSA-O
XLogP1.09
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(3R,5S)-1-[6-(hex-5-ynoylamino)hexanoyl]-5-(hydroxymethyl)pyrrolidin-3-yl]oxy-hydroxy-oxophosphanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[6-[(4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohexyl]hex-5-ynamide
CID 170122689
[1-[6-[3-[3-[4-(3-aminopropylamino)butylamino]propylamino]propanoylamino]hexanoyl]-5-(hydroxymethyl)pyrrolidin-3-yl]oxy-hydroxy-oxophosphanium
CID 77486786
N-[6-[(2S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohexyl]pentadecanamide
CID 66701890
[6-[(2R,4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohexyl]urea
CID 121419437
1-[4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-6-(sulfanylamino)hexan-1-one
CID 153349275
N-but-3-ynylhex-5-ynamide
CID 10630847
N-[2-[2-[2-[(2S,4R)-2-(hydroxymethyl)-4-propan-2-yloxypyrrolidin-1-yl]-2-oxoethoxy]ethoxy]ethyl]hexadecanamide
CID 89476282
ethyl 4-(hept-6-ynoylamino)butanoate
CID 103907596
2-(3-ethoxycyclobutyl)-N-pent-4-ynylacetamide
CID 103270054
6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[6-[(2S,4R)-2-(hydroxymethyl)-4-(3-methylcyclopentyl)oxypyrrolidin-1-yl]-6-oxohexyl]hexanamide
CID 146522999
N-(2-chloroethyl)hex-5-ynamide
CID 102137890
N-(4-hydroxybutyl)pent-4-ynamide
CID 87258816

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-1-[6-(hex-5-ynoylamino)hexanoyl]-5-(hydroxymethyl)pyrrolidin-3-yl]oxy-hydroxy-oxophosphanium?
The IUPAC name of [(3R,5S)-1-[6-(hex-5-ynoylamino)hexanoyl]-5-(hydroxymethyl)pyrrolidin-3-yl]oxy-hydroxy-oxophosphanium (CID 170122709) is [(3R,5S)-1-[6-(hex-5-ynoylamino)hexanoyl]-5-(hydroxymethyl)pyrrolidin-3-yl]oxy-hydroxy-oxophosphanium.
What is the SMILES notation for [(3R,5S)-1-[6-(hex-5-ynoylamino)hexanoyl]-5-(hydroxymethyl)pyrrolidin-3-yl]oxy-hydroxy-oxophosphanium?
The canonical SMILES for [(3R,5S)-1-[6-(hex-5-ynoylamino)hexanoyl]-5-(hydroxymethyl)pyrrolidin-3-yl]oxy-hydroxy-oxophosphanium is C#CCCCC(=O)NCCCCCC(=O)N1C[C@H](O[P+](=O)O)C[C@H]1CO.
What is the InChIKey of [(3R,5S)-1-[6-(hex-5-ynoylamino)hexanoyl]-5-(hydroxymethyl)pyrrolidin-3-yl]oxy-hydroxy-oxophosphanium?
The InChIKey is KMBHPTOQSPFHSV-LSDHHAIUSA-O. The full InChI is InChI=1S/C17H27N2O6P/c1-2-3-5-8-16(21)18-10-7-4-6-9-17(22)19-12-15(25-26(23)24)11-14(19)13-20/h1,14-15,20H,3-13H2,(H-,18,21,23,24)/p+1/t14-,15+/m0/s1.
What are the key properties of [(3R,5S)-1-[6-(hex-5-ynoylamino)hexanoyl]-5-(hydroxymethyl)pyrrolidin-3-yl]oxy-hydroxy-oxophosphanium?
[(3R,5S)-1-[6-(hex-5-ynoylamino)hexanoyl]-5-(hydroxymethyl)pyrrolidin-3-yl]oxy-hydroxy-oxophosphanium has a molecular weight of 387.39 g/mol, XLogP of 1.09, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-1-[6-(hex-5-ynoylamino)hexanoyl]-5-(hydroxymethyl)pyrrolidin-3-yl]oxy-hydroxy-oxophosphanium is sourced from PubChem (CID 170122709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).