2-(hex-1-en-2-ylamino)-1-[2-[hydroxy-[[(Z)-2-hydroxy-3-sulfanylprop-2-enyl]amino]methyl]pyrrolidin-1-yl]ethanone

C16H29N3O3S — CID 143382233

IUPAC2-(hex-1-en-2-ylamino)-1-[2-[hydroxy-[[(Z)-2-hydroxy-3-sulfanylprop-2-enyl]amino]methyl]pyrrolidin-1-yl]ethanone
SMILESC=C(CCCC)NCC(=O)N1CCCC1C(O)NC/C(O)=C/S
InChIInChI=1S/C16H29N3O3S/c1-3-4-6-12(2)17-10-15(21)19-8-5-7-14(19)16(22)18-9-13(20)11-23/h11,14,16-18,20,22-23H,2-10H2,1H3/b13-11-
InChIKeyLSJWAXOJWATKMR-QBFSEMIESA-N
MW343.49 g/mol
LogP1.51
Rot. Bonds10

About 2-(hex-1-en-2-ylamino)-1-[2-[hydroxy-[[(Z)-2-hydroxy-3-sulfanylprop-2-enyl]amino]methyl]pyrrolidin-1-yl]ethanone

2-(hex-1-en-2-ylamino)-1-[2-[hydroxy-[[(Z)-2-hydroxy-3-sulfanylprop-2-enyl]amino]methyl]pyrrolidin-1-yl]ethanone (PubChem CID 143382233) has the molecular formula C16H29N3O3S and a molecular weight of 343.49 g/mol. Its IUPAC name is 2-(hex-1-en-2-ylamino)-1-[2-[hydroxy-[[(Z)-2-hydroxy-3-sulfanylprop-2-enyl]amino]methyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(hex-1-en-2-ylamino)-1-[2-[hydroxy-[[(Z)-2-hydroxy-3-sulfanylprop-2-enyl]amino]methyl]pyrrolidin-1-yl]ethanone
PubChem CID143382233
Molecular FormulaC16H29N3O3S
Molecular Weight343.49 g/mol
Exact Mass343.19
IUPAC Name2-(hex-1-en-2-ylamino)-1-[2-[hydroxy-[[(Z)-2-hydroxy-3-sulfanylprop-2-enyl]amino]methyl]pyrrolidin-1-yl]ethanone
SMILESC=C(CCCC)NCC(=O)N1CCCC1C(O)NC/C(O)=C/S
InChIInChI=1S/C16H29N3O3S/c1-3-4-6-12(2)17-10-15(21)19-8-5-7-14(19)16(22)18-9-13(20)11-23/h11,14,16-18,20,22-23H,2-10H2,1H3/b13-11-
InChIKeyLSJWAXOJWATKMR-QBFSEMIESA-N
XLogP1.51
TPSA84.83 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.49
LogP ≤ 51.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-(1-aminoethyl)piperidin-1-yl]pentan-1-one
CID 63255456
(2S)-1-[2-(butanoylamino)acetyl]pyrrolidine-2-carboxylic acid
CID 119365379
(2R)-2-[[[(2S)-1-[2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]acetyl]pyrrolidin-2-yl]-hydroxymethyl]amino]-2-ethylnonanoic acid
CID 143356620
1-[2-(1-hydroxyethyl)piperidin-1-yl]octadecan-1-one
CID 174408643
(2S)-3-hydroxy-2-[[(2S)-1-[2-(tetradecanoylamino)acetyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 175706142
N-[2-(azepan-1-yl)-2-oxoethyl]pentanamide
CID 112995931
methyl (2S)-1-[2-[[2-(decanoylamino)acetyl]amino]acetyl]pyrrolidine-2-carboxylate
CID 22294726
2-(cyclopentyloxymethylamino)-1-[(2S)-2-[[[(1R,2R)-2-heptyl-1-methylcyclopropyl]amino]-hydroxymethyl]pyrrolidin-1-yl]ethanone
CID 163501920
1-[(2S)-2-[(1S)-1-hydroxyethyl]piperidin-1-yl]-2-(methylamino)ethanone
CID 129371121
7-[8-[[2-[2-[(4S)-2-(cyclopropylsulfanylamino)-4-methylundec-1-en-3-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]non-8-enyl]-6-ethyl-2H-isoquinolin-1-one
CID 143668524
1-[2-(2-hydroxypropyl)pyrrolidin-1-yl]nonan-1-one
CID 79547123
2-(butan-2-ylamino)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 107218138

Frequently Asked Questions

What is the IUPAC name of 2-(hex-1-en-2-ylamino)-1-[2-[hydroxy-[[(Z)-2-hydroxy-3-sulfanylprop-2-enyl]amino]methyl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(hex-1-en-2-ylamino)-1-[2-[hydroxy-[[(Z)-2-hydroxy-3-sulfanylprop-2-enyl]amino]methyl]pyrrolidin-1-yl]ethanone (CID 143382233) is 2-(hex-1-en-2-ylamino)-1-[2-[hydroxy-[[(Z)-2-hydroxy-3-sulfanylprop-2-enyl]amino]methyl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(hex-1-en-2-ylamino)-1-[2-[hydroxy-[[(Z)-2-hydroxy-3-sulfanylprop-2-enyl]amino]methyl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(hex-1-en-2-ylamino)-1-[2-[hydroxy-[[(Z)-2-hydroxy-3-sulfanylprop-2-enyl]amino]methyl]pyrrolidin-1-yl]ethanone is C=C(CCCC)NCC(=O)N1CCCC1C(O)NC/C(O)=C/S.
What is the InChIKey of 2-(hex-1-en-2-ylamino)-1-[2-[hydroxy-[[(Z)-2-hydroxy-3-sulfanylprop-2-enyl]amino]methyl]pyrrolidin-1-yl]ethanone?
The InChIKey is LSJWAXOJWATKMR-QBFSEMIESA-N. The full InChI is InChI=1S/C16H29N3O3S/c1-3-4-6-12(2)17-10-15(21)19-8-5-7-14(19)16(22)18-9-13(20)11-23/h11,14,16-18,20,22-23H,2-10H2,1H3/b13-11-.
What are the key properties of 2-(hex-1-en-2-ylamino)-1-[2-[hydroxy-[[(Z)-2-hydroxy-3-sulfanylprop-2-enyl]amino]methyl]pyrrolidin-1-yl]ethanone?
2-(hex-1-en-2-ylamino)-1-[2-[hydroxy-[[(Z)-2-hydroxy-3-sulfanylprop-2-enyl]amino]methyl]pyrrolidin-1-yl]ethanone has a molecular weight of 343.49 g/mol, XLogP of 1.51, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hex-1-en-2-ylamino)-1-[2-[hydroxy-[[(Z)-2-hydroxy-3-sulfanylprop-2-enyl]amino]methyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 143382233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).