potassium (3R)-4-[[3-[2-[2-[[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]amino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutan-1-olate

C34H54KN3O5S2 — CID 144639306

IUPACpotassium (3R)-4-[[3-[2-[2-[[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]amino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutan-1-olate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)NCCSSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)C[O-].[K+]
InChIInChI=1S/C34H54N3O5S2.K/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-30(39)35-25-27-43-44-28-26-36-31(40)23-24-37-33(42)32(41)34(2,3)29-38;/h5-6,8-9,11-12,14-15,17-18,20-21,32,41H,4,7,10,13,16,19,22-29H2,1-3H3,(H,35,39)(H,36,40)(H,37,42);/q-1;+1/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-;/t32-;/m0./s1
InChIKeyYEGBRXKEBRQHDB-BUCNGJQHSA-N
MW688.05 g/mol
LogP1.95
Rot. Bonds26

About potassium (3R)-4-[[3-[2-[2-[[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]amino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutan-1-olate

potassium (3R)-4-[[3-[2-[2-[[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]amino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutan-1-olate (PubChem CID 144639306) has the molecular formula C34H54KN3O5S2 and a molecular weight of 688.05 g/mol. Its IUPAC name is potassium (3R)-4-[[3-[2-[2-[[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]amino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutan-1-olate.

Molecular Properties

Compound Namepotassium (3R)-4-[[3-[2-[2-[[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]amino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutan-1-olate
PubChem CID144639306
Molecular FormulaC34H54KN3O5S2
Molecular Weight688.05 g/mol
Exact Mass687.31
IUPAC Namepotassium (3R)-4-[[3-[2-[2-[[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]amino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutan-1-olate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)NCCSSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)C[O-].[K+]
InChIInChI=1S/C34H54N3O5S2.K/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-30(39)35-25-27-43-44-28-26-36-31(40)23-24-37-33(42)32(41)34(2,3)29-38;/h5-6,8-9,11-12,14-15,17-18,20-21,32,41H,4,7,10,13,16,19,22-29H2,1-3H3,(H,35,39)(H,36,40)(H,37,42);/q-1;+1/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-;/t32-;/m0./s1
InChIKeyYEGBRXKEBRQHDB-BUCNGJQHSA-N
XLogP1.95
TPSA130.59 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds26
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500688.05
LogP ≤ 51.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze potassium (3R)-4-[[3-[2-[2-[[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]amino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutan-1-olate with MolForge

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Related Compounds

(3Z,6Z,9Z,12Z,15Z,18Z)-N-[2-[2-[3-[[(2R)-2-hydroxy-3,3-dimethylpentanoyl]amino]propanoylamino]ethyldisulfanyl]ethyl]henicosa-3,6,9,12,15,18-hexaenamide
CID 90316958
(3Z,6Z,9Z,12Z,15Z,18Z)-N-[2-[2-[3-[[(2R)-2-methoxy-3,3-dimethyl-4-[(2-methylpropan-2-yl)oxy]butanoyl]amino]propanoylamino]ethyldisulfanyl]ethyl]henicosa-3,6,9,12,15,18-hexaenamide
CID 138712723
[4-[[3-[2-(2-aminoethyldisulfanyl)ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] icosa-5,8,11,14,17-pentaenoate
CID 123855607
ethane;2-[3-[[(2R)-2-hydroxy-3,3-dimethylpentanoyl]amino]propanoylamino]ethylsulfanyl (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate;pentane
CID 144607891
4-O-[(2R)-1-[[3-[2-[2-[[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]amino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-4-[(5E,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3,3-dimethyl-1-oxobutan-2-yl] 1-O-methyl (E)-but-2-enedioate
CID 76901565
ethane;(5Z,8Z,11Z,14Z,17Z)-N-[2-[2-[3-[[(2R)-2-methoxy-3,3-dimethylpentanoyl]amino]propanoylamino]ethyldisulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide
CID 144673516
(2S)-N-[3-(2-tert-butylsulfanylethylamino)-3-oxopropyl]-2-hydroxy-3,3-dimethylbutanamide
CID 58709671
(2R)-2-hydroxy-N-[3-[2-[2-[3-[[(2R)-2-hydroxy-3,3-dimethyl-4-(3-oxobutanoylamino)butanoyl]amino]propanoylamino]ethyldisulfanyl]ethylamino]-3-oxopropyl]-3,3-dimethyl-4-(3-oxobutanoylamino)butanamide
CID 53344045
[(3R)-4-[[3-[2-[2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CID 90131131
5-[2-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethyldisulfanyl]ethylamino]-5-oxopentanoic acid
CID 78091912
5-[2-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyldisulfanyl]ethylamino]-5-oxopentanoic acid
CID 71509691
N-[2-[2-(2,3,4,5,6-pentahydroxyhexanoylamino)ethyldisulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide
CID 78092022

Frequently Asked Questions

What is the IUPAC name of potassium (3R)-4-[[3-[2-[2-[[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]amino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutan-1-olate?
The IUPAC name of potassium (3R)-4-[[3-[2-[2-[[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]amino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutan-1-olate (CID 144639306) is potassium (3R)-4-[[3-[2-[2-[[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]amino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutan-1-olate.
What is the SMILES notation for potassium (3R)-4-[[3-[2-[2-[[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]amino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutan-1-olate?
The canonical SMILES for potassium (3R)-4-[[3-[2-[2-[[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]amino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutan-1-olate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)NCCSSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)C[O-].[K+].
What is the InChIKey of potassium (3R)-4-[[3-[2-[2-[[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]amino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutan-1-olate?
The InChIKey is YEGBRXKEBRQHDB-BUCNGJQHSA-N. The full InChI is InChI=1S/C34H54N3O5S2.K/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-30(39)35-25-27-43-44-28-26-36-31(40)23-24-37-33(42)32(41)34(2,3)29-38;/h5-6,8-9,11-12,14-15,17-18,20-21,32,41H,4,7,10,13,16,19,22-29H2,1-3H3,(H,35,39)(H,36,40)(H,37,42);/q-1;+1/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-;/t32-;/m0./s1.
What are the key properties of potassium (3R)-4-[[3-[2-[2-[[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]amino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutan-1-olate?
potassium (3R)-4-[[3-[2-[2-[[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]amino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutan-1-olate has a molecular weight of 688.05 g/mol, XLogP of 1.95, 26 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for potassium (3R)-4-[[3-[2-[2-[[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]amino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutan-1-olate is sourced from PubChem (CID 144639306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).