N-[6-[(4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohexyl]hex-5-ynamide

C17H28N2O4 — CID 170122689

IUPACN-[6-[(4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohexyl]hex-5-ynamide
SMILESC#CCCCC(=O)NCCCCCC(=O)N1C[C@H](O)CC1CO
InChIInChI=1S/C17H28N2O4/c1-2-3-5-8-16(22)18-10-7-4-6-9-17(23)19-12-15(21)11-14(19)13-20/h1,14-15,20-21H,3-13H2,(H,18,22)/t14?,15-/m1/s1
InChIKeyNGOXWGMPDWAYIF-YSSOQSIOSA-N
MW324.42 g/mol
LogP0.42
Rot. Bonds10

About N-[6-[(4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohexyl]hex-5-ynamide

N-[6-[(4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohexyl]hex-5-ynamide (PubChem CID 170122689) has the molecular formula C17H28N2O4 and a molecular weight of 324.42 g/mol. Its IUPAC name is N-[6-[(4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohexyl]hex-5-ynamide.

Molecular Properties

Compound NameN-[6-[(4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohexyl]hex-5-ynamide
PubChem CID170122689
Molecular FormulaC17H28N2O4
Molecular Weight324.42 g/mol
Exact Mass324.20
IUPAC NameN-[6-[(4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohexyl]hex-5-ynamide
SMILESC#CCCCC(=O)NCCCCCC(=O)N1C[C@H](O)CC1CO
InChIInChI=1S/C17H28N2O4/c1-2-3-5-8-16(22)18-10-7-4-6-9-17(23)19-12-15(21)11-14(19)13-20/h1,14-15,20-21H,3-13H2,(H,18,22)/t14?,15-/m1/s1
InChIKeyNGOXWGMPDWAYIF-YSSOQSIOSA-N
XLogP0.42
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[6-[(2S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohexyl]pentadecanamide
CID 66701890
[(3R,5S)-1-[6-(hex-5-ynoylamino)hexanoyl]-5-(hydroxymethyl)pyrrolidin-3-yl]oxy-hydroxy-oxophosphanium
CID 170122709
[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
1-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]tridecane-1,12-dione
CID 126580608
1-[(2S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]tridecane-1,12-dione
CID 155003231
4-[[3-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropyl]amino]-4-oxobutanoic acid
CID 166590760
methyl 10-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-10-oxodecanoate
CID 176754655
1-[(2S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]hexadecan-1-one
CID 170241396
N'-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-[6-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-6-oxohexyl]pentanediamide
CID 155214568
N-[(5S)-6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-5-(hex-5-ynoylamino)-6-oxohexyl]hex-5-ynamide
CID 118248995
N-but-3-ynylhex-5-ynamide
CID 10630847

Frequently Asked Questions

What is the IUPAC name of N-[6-[(4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohexyl]hex-5-ynamide?
The IUPAC name of N-[6-[(4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohexyl]hex-5-ynamide (CID 170122689) is N-[6-[(4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohexyl]hex-5-ynamide.
What is the SMILES notation for N-[6-[(4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohexyl]hex-5-ynamide?
The canonical SMILES for N-[6-[(4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohexyl]hex-5-ynamide is C#CCCCC(=O)NCCCCCC(=O)N1C[C@H](O)CC1CO.
What is the InChIKey of N-[6-[(4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohexyl]hex-5-ynamide?
The InChIKey is NGOXWGMPDWAYIF-YSSOQSIOSA-N. The full InChI is InChI=1S/C17H28N2O4/c1-2-3-5-8-16(22)18-10-7-4-6-9-17(23)19-12-15(21)11-14(19)13-20/h1,14-15,20-21H,3-13H2,(H,18,22)/t14?,15-/m1/s1.
What are the key properties of N-[6-[(4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohexyl]hex-5-ynamide?
N-[6-[(4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohexyl]hex-5-ynamide has a molecular weight of 324.42 g/mol, XLogP of 0.42, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohexyl]hex-5-ynamide is sourced from PubChem (CID 170122689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).