5-[[(2R)-4-[[(Z,2R,4E)-2-[[2-amino-4-(hexylamino)butanoyl]amino]-4-ethylideneoct-6-enoyl]amino]-1-hydroxybutan-2-yl]amino]-5-oxopentanoic acid;ethane;methanimine;propane

C37H76N6O6 — CID 144887229

IUPAC5-[[(2R)-4-[[(Z,2R,4E)-2-[[2-amino-4-(hexylamino)butanoyl]amino]-4-ethylideneoct-6-enoyl]amino]-1-hydroxybutan-2-yl]amino]-5-oxopentanoic acid;ethane;methanimine;propane
SMILESC/C=C\C/C(=C\C)C[C@@H](NC(=O)C(N)CCNCCCCCC)C(=O)NCC[C@H](CO)NC(=O)CCCC(=O)O.CC.CC.CCC.[H]N=C
InChIInChI=1S/C29H53N5O6.C3H8.2C2H6.CH3N/c1-4-7-9-10-17-31-18-16-24(30)28(39)34-25(20-22(6-3)12-8-5-2)29(40)32-19-15-23(21-35)33-26(36)13-11-14-27(37)38;1-3-2;3*1-2/h5-6,8,23-25,31,35H,4,7,9-21,30H2,1-3H3,(H,32,40)(H,33,36)(H,34,39)(H,37,38);3H2,1-2H3;2*1-2H3;2H,1H2/b8-5-,22-6+;;;;/t23-,24?,25-;;;;/m1..../s1
InChIKeyURGUHOKYRWVUHV-NSXZSFHASA-N
MW701.05 g/mol
LogP5.63
Rot. Bonds24

About 5-[[(2R)-4-[[(Z,2R,4E)-2-[[2-amino-4-(hexylamino)butanoyl]amino]-4-ethylideneoct-6-enoyl]amino]-1-hydroxybutan-2-yl]amino]-5-oxopentanoic acid;ethane;methanimine;propane

5-[[(2R)-4-[[(Z,2R,4E)-2-[[2-amino-4-(hexylamino)butanoyl]amino]-4-ethylideneoct-6-enoyl]amino]-1-hydroxybutan-2-yl]amino]-5-oxopentanoic acid;ethane;methanimine;propane (PubChem CID 144887229) has the molecular formula C37H76N6O6 and a molecular weight of 701.05 g/mol. Its IUPAC name is 5-[[(2R)-4-[[(Z,2R,4E)-2-[[2-amino-4-(hexylamino)butanoyl]amino]-4-ethylideneoct-6-enoyl]amino]-1-hydroxybutan-2-yl]amino]-5-oxopentanoic acid;ethane;methanimine;propane.

Molecular Properties

Compound Name5-[[(2R)-4-[[(Z,2R,4E)-2-[[2-amino-4-(hexylamino)butanoyl]amino]-4-ethylideneoct-6-enoyl]amino]-1-hydroxybutan-2-yl]amino]-5-oxopentanoic acid;ethane;methanimine;propane
PubChem CID144887229
Molecular FormulaC37H76N6O6
Molecular Weight701.05 g/mol
Exact Mass700.58
IUPAC Name5-[[(2R)-4-[[(Z,2R,4E)-2-[[2-amino-4-(hexylamino)butanoyl]amino]-4-ethylideneoct-6-enoyl]amino]-1-hydroxybutan-2-yl]amino]-5-oxopentanoic acid;ethane;methanimine;propane
SMILESC/C=C\C/C(=C\C)C[C@@H](NC(=O)C(N)CCNCCCCCC)C(=O)NCC[C@H](CO)NC(=O)CCCC(=O)O.CC.CC.CCC.[H]N=C
InChIInChI=1S/C29H53N5O6.C3H8.2C2H6.CH3N/c1-4-7-9-10-17-31-18-16-24(30)28(39)34-25(20-22(6-3)12-8-5-2)29(40)32-19-15-23(21-35)33-26(36)13-11-14-27(37)38;1-3-2;3*1-2/h5-6,8,23-25,31,35H,4,7,9-21,30H2,1-3H3,(H,32,40)(H,33,36)(H,34,39)(H,37,38);3H2,1-2H3;2*1-2H3;2H,1H2/b8-5-,22-6+;;;;/t23-,24?,25-;;;;/m1..../s1
InChIKeyURGUHOKYRWVUHV-NSXZSFHASA-N
XLogP5.63
TPSA206.73 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500701.05
LogP ≤ 55.63
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 5-[[(2R)-4-[[(Z,2R,4E)-2-[[2-amino-4-(hexylamino)butanoyl]amino]-4-ethylideneoct-6-enoyl]amino]-1-hydroxybutan-2-yl]amino]-5-oxopentanoic acid;ethane;methanimine;propane with MolForge

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Related Compounds

5-[[(2R)-4-[[2-[[2-amino-4-[[(2S)-2-aminodecyl]amino]butanoyl]amino]acetyl]amino]-1-hydroxybutan-2-yl]amino]-5-oxopentanoic acid
CID 144887132
4-amino-5-[[1,5-bis(dodecylamino)-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
CID 59935089
(4S)-4-(dodecanoylamino)-5-(dodecylamino)-5-oxopentanoic acid
CID 71347197
5-[[2-[[2-amino-4-[3-(decanoylamino)propylamino]butanoyl]amino]-3-(6-methyl-1H-indol-3-yl)propanoyl]amino]-2-(4-carboxybutanoylamino)pentanoic acid
CID 123762487
N-[(5S)-5-amino-6-[3-[4-(butylamino)butylamino]propylamino]-6-oxohexyl]octanamide
CID 159397437
4-[[4-amino-2-(dodecanoylamino)-4-oxobutanoyl]amino]butanoic acid
CID 174194142
(2S)-2,6-bis[[(2S)-4-carboxy-2-(tetradecanoylamino)butanoyl]amino]hexanoic acid
CID 102099724
(2S)-2-amino-N-(1-hydroxybutan-2-yl)hexanamide
CID 107143870
10-[[(2S)-4-[[(2S)-1,4-bis(hexadecylamino)-1,4-dioxobutan-2-yl]amino]-1,4-dioxo-1-phenylmethoxybutan-2-yl]amino]-10-oxodecanoic acid
CID 100970161
(2S)-2-amino-N-(1,3-dihydroxypropan-2-yl)hexanamide
CID 107145775
11-[[2-(dodecanoylamino)-4-methylpentanoyl]amino]undecanoic acid
CID 72758700
N-(1,3-dihydroxypropan-2-yl)tridecanamide
CID 87498301

Frequently Asked Questions

What is the IUPAC name of 5-[[(2R)-4-[[(Z,2R,4E)-2-[[2-amino-4-(hexylamino)butanoyl]amino]-4-ethylideneoct-6-enoyl]amino]-1-hydroxybutan-2-yl]amino]-5-oxopentanoic acid;ethane;methanimine;propane?
The IUPAC name of 5-[[(2R)-4-[[(Z,2R,4E)-2-[[2-amino-4-(hexylamino)butanoyl]amino]-4-ethylideneoct-6-enoyl]amino]-1-hydroxybutan-2-yl]amino]-5-oxopentanoic acid;ethane;methanimine;propane (CID 144887229) is 5-[[(2R)-4-[[(Z,2R,4E)-2-[[2-amino-4-(hexylamino)butanoyl]amino]-4-ethylideneoct-6-enoyl]amino]-1-hydroxybutan-2-yl]amino]-5-oxopentanoic acid;ethane;methanimine;propane.
What is the SMILES notation for 5-[[(2R)-4-[[(Z,2R,4E)-2-[[2-amino-4-(hexylamino)butanoyl]amino]-4-ethylideneoct-6-enoyl]amino]-1-hydroxybutan-2-yl]amino]-5-oxopentanoic acid;ethane;methanimine;propane?
The canonical SMILES for 5-[[(2R)-4-[[(Z,2R,4E)-2-[[2-amino-4-(hexylamino)butanoyl]amino]-4-ethylideneoct-6-enoyl]amino]-1-hydroxybutan-2-yl]amino]-5-oxopentanoic acid;ethane;methanimine;propane is C/C=C\C/C(=C\C)C[C@@H](NC(=O)C(N)CCNCCCCCC)C(=O)NCC[C@H](CO)NC(=O)CCCC(=O)O.CC.CC.CCC.[H]N=C.
What is the InChIKey of 5-[[(2R)-4-[[(Z,2R,4E)-2-[[2-amino-4-(hexylamino)butanoyl]amino]-4-ethylideneoct-6-enoyl]amino]-1-hydroxybutan-2-yl]amino]-5-oxopentanoic acid;ethane;methanimine;propane?
The InChIKey is URGUHOKYRWVUHV-NSXZSFHASA-N. The full InChI is InChI=1S/C29H53N5O6.C3H8.2C2H6.CH3N/c1-4-7-9-10-17-31-18-16-24(30)28(39)34-25(20-22(6-3)12-8-5-2)29(40)32-19-15-23(21-35)33-26(36)13-11-14-27(37)38;1-3-2;3*1-2/h5-6,8,23-25,31,35H,4,7,9-21,30H2,1-3H3,(H,32,40)(H,33,36)(H,34,39)(H,37,38);3H2,1-2H3;2*1-2H3;2H,1H2/b8-5-,22-6+;;;;/t23-,24?,25-;;;;/m1..../s1.
What are the key properties of 5-[[(2R)-4-[[(Z,2R,4E)-2-[[2-amino-4-(hexylamino)butanoyl]amino]-4-ethylideneoct-6-enoyl]amino]-1-hydroxybutan-2-yl]amino]-5-oxopentanoic acid;ethane;methanimine;propane?
5-[[(2R)-4-[[(Z,2R,4E)-2-[[2-amino-4-(hexylamino)butanoyl]amino]-4-ethylideneoct-6-enoyl]amino]-1-hydroxybutan-2-yl]amino]-5-oxopentanoic acid;ethane;methanimine;propane has a molecular weight of 701.05 g/mol, XLogP of 5.63, 24 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2R)-4-[[(Z,2R,4E)-2-[[2-amino-4-(hexylamino)butanoyl]amino]-4-ethylideneoct-6-enoyl]amino]-1-hydroxybutan-2-yl]amino]-5-oxopentanoic acid;ethane;methanimine;propane is sourced from PubChem (CID 144887229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).