(4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[[(3R)-4-(1,3-dihydroxypropan-2-ylamino)-2-methyl-3-(4-phenylbutanoylamino)butan-2-yl]disulfanyl]ethyl]docosa-4,7,10,13,16,19-hexaenamide

C42H65N3O4S2 — CID 121372201

IUPAC(4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[[(3R)-4-(1,3-dihydroxypropan-2-ylamino)-2-methyl-3-(4-phenylbutanoylamino)butan-2-yl]disulfanyl]ethyl]docosa-4,7,10,13,16,19-hexaenamide
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCSSC(C)(C)[C@@H](CNC(CO)CO)NC(=O)CCCc1ccccc1
InChIInChI=1S/C42H65N3O4S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-30-40(48)43-32-33-50-51-42(2,3)39(34-44-38(35-46)36-47)45-41(49)31-26-29-37-27-23-22-24-28-37/h5-6,8-9,11-12,14-15,17-18,20-24,27-28,38-39,44,46-47H,4,7,10,13,16,19,25-26,29-36H2,1-3H3,(H,43,48)(H,45,49)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t39-/m1/s1
InChIKeyQFDAXQWDZLUCDX-AVGSOGHISA-N
MW740.13 g/mol
LogP8.19
Rot. Bonds30

About (4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[[(3R)-4-(1,3-dihydroxypropan-2-ylamino)-2-methyl-3-(4-phenylbutanoylamino)butan-2-yl]disulfanyl]ethyl]docosa-4,7,10,13,16,19-hexaenamide

(4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[[(3R)-4-(1,3-dihydroxypropan-2-ylamino)-2-methyl-3-(4-phenylbutanoylamino)butan-2-yl]disulfanyl]ethyl]docosa-4,7,10,13,16,19-hexaenamide (PubChem CID 121372201) has the molecular formula C42H65N3O4S2 and a molecular weight of 740.13 g/mol. Its IUPAC name is (4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[[(3R)-4-(1,3-dihydroxypropan-2-ylamino)-2-methyl-3-(4-phenylbutanoylamino)butan-2-yl]disulfanyl]ethyl]docosa-4,7,10,13,16,19-hexaenamide.

Molecular Properties

Compound Name(4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[[(3R)-4-(1,3-dihydroxypropan-2-ylamino)-2-methyl-3-(4-phenylbutanoylamino)butan-2-yl]disulfanyl]ethyl]docosa-4,7,10,13,16,19-hexaenamide
PubChem CID121372201
Molecular FormulaC42H65N3O4S2
Molecular Weight740.13 g/mol
Exact Mass739.44
IUPAC Name(4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[[(3R)-4-(1,3-dihydroxypropan-2-ylamino)-2-methyl-3-(4-phenylbutanoylamino)butan-2-yl]disulfanyl]ethyl]docosa-4,7,10,13,16,19-hexaenamide
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCSSC(C)(C)[C@@H](CNC(CO)CO)NC(=O)CCCc1ccccc1
InChIInChI=1S/C42H65N3O4S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-30-40(48)43-32-33-50-51-42(2,3)39(34-44-38(35-46)36-47)45-41(49)31-26-29-37-27-23-22-24-28-37/h5-6,8-9,11-12,14-15,17-18,20-24,27-28,38-39,44,46-47H,4,7,10,13,16,19,25-26,29-36H2,1-3H3,(H,43,48)(H,45,49)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t39-/m1/s1
InChIKeyQFDAXQWDZLUCDX-AVGSOGHISA-N
XLogP8.19
TPSA110.69 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds30
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.13
LogP ≤ 58.19
H-Bond Donors ≤ 55
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 (4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[[(3R)-4-(1,3-dihydroxypropan-2-ylamino)-2-methyl-3-(4-phenylbutanoylamino)butan-2-yl]disulfanyl]ethyl]docosa-4,7,10,13,16,19-hexaenamide with MolForge

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Related Compounds

[(2R)-3-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyldisulfanyl]-3-methyl-2-(pyridine-3-carbonylamino)butyl]carbamic acid
CID 130405441
1,3-dihydroxypropan-2-yl N-[(2R)-3-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyldisulfanyl]-3-methyl-2-[(5-phenyl-1,2-oxazole-3-carbonyl)amino]butyl]carbamate
CID 121372188
N-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyldisulfanyl]ethyl]benzamide
CID 118539446
[(2R)-3-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyldisulfanyl]-3-methyl-2-[(pyridine-3-carbonylamino)methyl]butyl]carbamic acid
CID 130405436
5-[2-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethyldisulfanyl]ethylamino]-5-oxopentanoic acid
CID 78091912
N-(1,3-dihydroxypropan-2-yl)-3-methyl-2-(4-phenylbutanoylamino)-3-sulfanylbutanamide
CID 121366566
(4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethylsulfanyl]ethyl]docosa-4,7,10,13,16,19-hexaenamide
CID 140612585
5-[2-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyldisulfanyl]ethylamino]-5-oxopentanoic acid
CID 71509691
4-phenyl-N-(2-phenylethyl)butanamide;propane
CID 143447835
(4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide
CID 53374072
(4Z,7Z,10Z,13Z,16Z,19Z)-N-benzylsulfonyldocosa-4,7,10,13,16,19-hexaenamide
CID 155558936
(5Z,8Z,11Z,14Z)-N-[(2R)-1-hydroxypropan-2-yl]-20-phenylicosa-5,8,11,14-tetraenamide
CID 44563679

Frequently Asked Questions

What is the IUPAC name of (4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[[(3R)-4-(1,3-dihydroxypropan-2-ylamino)-2-methyl-3-(4-phenylbutanoylamino)butan-2-yl]disulfanyl]ethyl]docosa-4,7,10,13,16,19-hexaenamide?
The IUPAC name of (4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[[(3R)-4-(1,3-dihydroxypropan-2-ylamino)-2-methyl-3-(4-phenylbutanoylamino)butan-2-yl]disulfanyl]ethyl]docosa-4,7,10,13,16,19-hexaenamide (CID 121372201) is (4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[[(3R)-4-(1,3-dihydroxypropan-2-ylamino)-2-methyl-3-(4-phenylbutanoylamino)butan-2-yl]disulfanyl]ethyl]docosa-4,7,10,13,16,19-hexaenamide.
What is the SMILES notation for (4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[[(3R)-4-(1,3-dihydroxypropan-2-ylamino)-2-methyl-3-(4-phenylbutanoylamino)butan-2-yl]disulfanyl]ethyl]docosa-4,7,10,13,16,19-hexaenamide?
The canonical SMILES for (4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[[(3R)-4-(1,3-dihydroxypropan-2-ylamino)-2-methyl-3-(4-phenylbutanoylamino)butan-2-yl]disulfanyl]ethyl]docosa-4,7,10,13,16,19-hexaenamide is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCSSC(C)(C)[C@@H](CNC(CO)CO)NC(=O)CCCc1ccccc1.
What is the InChIKey of (4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[[(3R)-4-(1,3-dihydroxypropan-2-ylamino)-2-methyl-3-(4-phenylbutanoylamino)butan-2-yl]disulfanyl]ethyl]docosa-4,7,10,13,16,19-hexaenamide?
The InChIKey is QFDAXQWDZLUCDX-AVGSOGHISA-N. The full InChI is InChI=1S/C42H65N3O4S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-30-40(48)43-32-33-50-51-42(2,3)39(34-44-38(35-46)36-47)45-41(49)31-26-29-37-27-23-22-24-28-37/h5-6,8-9,11-12,14-15,17-18,20-24,27-28,38-39,44,46-47H,4,7,10,13,16,19,25-26,29-36H2,1-3H3,(H,43,48)(H,45,49)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t39-/m1/s1.
What are the key properties of (4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[[(3R)-4-(1,3-dihydroxypropan-2-ylamino)-2-methyl-3-(4-phenylbutanoylamino)butan-2-yl]disulfanyl]ethyl]docosa-4,7,10,13,16,19-hexaenamide?
(4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[[(3R)-4-(1,3-dihydroxypropan-2-ylamino)-2-methyl-3-(4-phenylbutanoylamino)butan-2-yl]disulfanyl]ethyl]docosa-4,7,10,13,16,19-hexaenamide has a molecular weight of 740.13 g/mol, XLogP of 8.19, 30 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[[(3R)-4-(1,3-dihydroxypropan-2-ylamino)-2-methyl-3-(4-phenylbutanoylamino)butan-2-yl]disulfanyl]ethyl]docosa-4,7,10,13,16,19-hexaenamide is sourced from PubChem (CID 121372201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).