[(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

C37H54N4O4S2 — CID 130405436

IUPAC[(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
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(=O)O)CNC(=O)c1cccnc1
InChIInChI=1S/C37H54N4O4S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-34(42)39-27-28-46-47-37(2,3)33(31-41-36(44)45)30-40-35(43)32-24-23-26-38-29-32/h5-6,8-9,11-12,14-15,17-18,20-21,23-24,26,29,33,41H,4,7,10,13,16,19,22,25,27-28,30-31H2,1-3H3,(H,39,42)(H,40,43)(H,44,45)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t33-/m1/s1
InChIKeyZEUCAFFLFWLXTH-HQHSNHHNSA-N
MW683.00 g/mol
LogP8.45
Rot. Bonds25

About [(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

[(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 (PubChem CID 130405436) has the molecular formula C37H54N4O4S2 and a molecular weight of 683.00 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID130405436
Molecular FormulaC37H54N4O4S2
Molecular Weight683.00 g/mol
Exact Mass682.36
IUPAC Name[(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
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(=O)O)CNC(=O)c1cccnc1
InChIInChI=1S/C37H54N4O4S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-34(42)39-27-28-46-47-37(2,3)33(31-41-36(44)45)30-40-35(43)32-24-23-26-38-29-32/h5-6,8-9,11-12,14-15,17-18,20-21,23-24,26,29,33,41H,4,7,10,13,16,19,22,25,27-28,30-31H2,1-3H3,(H,39,42)(H,40,43)(H,44,45)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t33-/m1/s1
InChIKeyZEUCAFFLFWLXTH-HQHSNHHNSA-N
XLogP8.45
TPSA120.42 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.00
LogP ≤ 58.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 [(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 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
N-[2-[2-[[(Z)-hept-4-enoyl]amino]ethyldisulfanyl]-2-methylpropyl]pyridine-3-carboxamide
CID 121369786
N-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyldisulfanyl]ethyl]benzamide
CID 118539446
N-[4-(icosa-5,8,11,14,17-pentaenoylamino)butyl]pyridine-3-carboxamide
CID 123426220
N-[(7Z,10Z,13Z,16Z,19Z,22Z)-4-oxopentacosa-7,10,13,16,19,22-hexaenyl]pyridine-3-carboxamide
CID 160893931
N-[1-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethylamino]-3-methyl-1-oxobutan-2-yl]pyridine-3-carboxamide
CID 123414616
N-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]-methylamino]ethyl]pyridine-3-carboxamide
CID 72550726
3-(1,1-dihydroxypropan-2-yl)-6-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-(pyridine-3-carbonylamino)hexanoic acid
CID 70306246
(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
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
5-[2-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethyldisulfanyl]ethylamino]-5-oxopentanoic acid
CID 78091912
methyl (2S)-2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]-6-(pyridine-3-carbonylamino)hexanoate
CID 58173194

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 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(=O)O)CNC(=O)c1cccnc1.
What is the InChIKey of [(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?
The InChIKey is ZEUCAFFLFWLXTH-HQHSNHHNSA-N. The full InChI is InChI=1S/C37H54N4O4S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-34(42)39-27-28-46-47-37(2,3)33(31-41-36(44)45)30-40-35(43)32-24-23-26-38-29-32/h5-6,8-9,11-12,14-15,17-18,20-21,23-24,26,29,33,41H,4,7,10,13,16,19,22,25,27-28,30-31H2,1-3H3,(H,39,42)(H,40,43)(H,44,45)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t33-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 683.00 g/mol, XLogP of 8.45, 25 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 130405436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).