6-(2,5-dioxopyrrol-1-yl)-N-[2-[[(2S)-1-[[2-(2-methylpropylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]hexanamide;ethene;molecular hydrogen

C23H45N5O6 — CID 171831175

IUPAC6-(2,5-dioxopyrrol-1-yl)-N-[2-[[(2S)-1-[[2-(2-methylpropylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]hexanamide;ethene;molecular hydrogen
SMILESC=C.CC(C)CNC(=O)CNC(=O)[C@H](C)NC(=O)CNC(=O)CCCCCN1C(=O)C=CC1=O.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C21H33N5O6.C2H4.4H2/c1-14(2)11-22-17(28)12-24-21(32)15(3)25-18(29)13-23-16(27)7-5-4-6-10-26-19(30)8-9-20(26)31;1-2;;;;/h8-9,14-15H,4-7,10-13H2,1-3H3,(H,22,28)(H,23,27)(H,24,32)(H,25,29);1-2H2;4*1H/t15-;;;;;/m0...../s1
InChIKeyYUFYJNJMJFTIEJ-UQGQBRTCSA-N
MW487.64 g/mol
LogP0.77
Rot. Bonds14

About 6-(2,5-dioxopyrrol-1-yl)-N-[2-[[(2S)-1-[[2-(2-methylpropylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]hexanamide;ethene;molecular hydrogen

6-(2,5-dioxopyrrol-1-yl)-N-[2-[[(2S)-1-[[2-(2-methylpropylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]hexanamide;ethene;molecular hydrogen (PubChem CID 171831175) has the molecular formula C23H45N5O6 and a molecular weight of 487.64 g/mol. Its IUPAC name is 6-(2,5-dioxopyrrol-1-yl)-N-[2-[[(2S)-1-[[2-(2-methylpropylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]hexanamide;ethene;molecular hydrogen.

Molecular Properties

Compound Name6-(2,5-dioxopyrrol-1-yl)-N-[2-[[(2S)-1-[[2-(2-methylpropylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]hexanamide;ethene;molecular hydrogen
PubChem CID171831175
Molecular FormulaC23H45N5O6
Molecular Weight487.64 g/mol
Exact Mass487.34
IUPAC Name6-(2,5-dioxopyrrol-1-yl)-N-[2-[[(2S)-1-[[2-(2-methylpropylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]hexanamide;ethene;molecular hydrogen
SMILESC=C.CC(C)CNC(=O)CNC(=O)[C@H](C)NC(=O)CNC(=O)CCCCCN1C(=O)C=CC1=O.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C21H33N5O6.C2H4.4H2/c1-14(2)11-22-17(28)12-24-21(32)15(3)25-18(29)13-23-16(27)7-5-4-6-10-26-19(30)8-9-20(26)31;1-2;;;;/h8-9,14-15H,4-7,10-13H2,1-3H3,(H,22,28)(H,23,27)(H,24,32)(H,25,29);1-2H2;4*1H/t15-;;;;;/m0...../s1
InChIKeyYUFYJNJMJFTIEJ-UQGQBRTCSA-N
XLogP0.77
TPSA153.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.64
LogP ≤ 50.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-(2,5-dioxopyrrol-1-yl)-N-[2-[[(2S)-1-[[2-(2-methylpropylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]hexanamide;ethene;molecular hydrogen with MolForge

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Related Compounds

6-(2,5-dioxopyrrol-1-yl)-N-[2-[[2-[[(2S)-3-methyl-1-[[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide
CID 171416840
6-(2,5-dioxopyrrol-1-yl)-N-[2-[[2-[[(2S)-1-[[2-(2-methylpropylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide
CID 168818550
2-[[2-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexanoyl]amino]acetyl]amino]propanoic acid
CID 135272526
(2R)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoyl]amino]propanoic acid
CID 169179364
2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-N-(2-oxopropyl)propanamide
CID 129198548
[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]propanoylamino]propanoylamino]methyl acetate
CID 170745460
6-(2,5-dioxopyrrol-1-yl)-N-[2-[[2-[[1-[[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide
CID 170088621
(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[2-(ethylamino)-2-oxoethyl]-3-methylpentanamide
CID 156842098
N-(2-methylpropyl)-N'-[2-oxo-2-(propan-2-ylamino)ethyl]decanediamide
CID 155445276
6-(2,5-dioxopyrrol-1-yl)-N-[(2S)-1-[[(2S)-1-(ethylamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide
CID 156842075
[4-[[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]acetyl]amino]phenyl]methyl acetate;ethane
CID 178109922
6-(2,5-dioxopyrrol-1-yl)-N-ethylhexanamide
CID 59811725

Frequently Asked Questions

What is the IUPAC name of 6-(2,5-dioxopyrrol-1-yl)-N-[2-[[(2S)-1-[[2-(2-methylpropylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]hexanamide;ethene;molecular hydrogen?
The IUPAC name of 6-(2,5-dioxopyrrol-1-yl)-N-[2-[[(2S)-1-[[2-(2-methylpropylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]hexanamide;ethene;molecular hydrogen (CID 171831175) is 6-(2,5-dioxopyrrol-1-yl)-N-[2-[[(2S)-1-[[2-(2-methylpropylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]hexanamide;ethene;molecular hydrogen.
What is the SMILES notation for 6-(2,5-dioxopyrrol-1-yl)-N-[2-[[(2S)-1-[[2-(2-methylpropylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]hexanamide;ethene;molecular hydrogen?
The canonical SMILES for 6-(2,5-dioxopyrrol-1-yl)-N-[2-[[(2S)-1-[[2-(2-methylpropylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]hexanamide;ethene;molecular hydrogen is C=C.CC(C)CNC(=O)CNC(=O)[C@H](C)NC(=O)CNC(=O)CCCCCN1C(=O)C=CC1=O.[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of 6-(2,5-dioxopyrrol-1-yl)-N-[2-[[(2S)-1-[[2-(2-methylpropylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]hexanamide;ethene;molecular hydrogen?
The InChIKey is YUFYJNJMJFTIEJ-UQGQBRTCSA-N. The full InChI is InChI=1S/C21H33N5O6.C2H4.4H2/c1-14(2)11-22-17(28)12-24-21(32)15(3)25-18(29)13-23-16(27)7-5-4-6-10-26-19(30)8-9-20(26)31;1-2;;;;/h8-9,14-15H,4-7,10-13H2,1-3H3,(H,22,28)(H,23,27)(H,24,32)(H,25,29);1-2H2;4*1H/t15-;;;;;/m0...../s1.
What are the key properties of 6-(2,5-dioxopyrrol-1-yl)-N-[2-[[(2S)-1-[[2-(2-methylpropylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]hexanamide;ethene;molecular hydrogen?
6-(2,5-dioxopyrrol-1-yl)-N-[2-[[(2S)-1-[[2-(2-methylpropylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]hexanamide;ethene;molecular hydrogen has a molecular weight of 487.64 g/mol, XLogP of 0.77, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-dioxopyrrol-1-yl)-N-[2-[[(2S)-1-[[2-(2-methylpropylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]hexanamide;ethene;molecular hydrogen is sourced from PubChem (CID 171831175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).