6-(methylamino)hexanamide;methyl 2-[1-ethoxy-4-methyl-3-[[(3S)-3-methylpentanoyl]-[(E)-pent-2-enyl]amino]pentyl]-1,3-thiazole-4-carboxylate

C31H56N4O5S — CID 145262629

IUPAC6-(methylamino)hexanamide;methyl 2-[1-ethoxy-4-methyl-3-[[(3S)-3-methylpentanoyl]-[(E)-pent-2-enyl]amino]pentyl]-1,3-thiazole-4-carboxylate
SMILESCC/C=C/CN(C(=O)C[C@@H](C)CC)C(CC(OCC)c1nc(C(=O)OC)cs1)C(C)C.CNCCCCCC(N)=O
InChIInChI=1S/C24H40N2O4S.C7H16N2O/c1-8-11-12-13-26(22(27)14-18(6)9-2)20(17(4)5)15-21(30-10-3)23-25-19(16-31-23)24(28)29-7;1-9-6-4-2-3-5-7(8)10/h11-12,16-18,20-21H,8-10,13-15H2,1-7H3;9H,2-6H2,1H3,(H2,8,10)/b12-11+;/t18-,20?,21?;/m0./s1
InChIKeyXOBDXUJVVXCSNZ-VXCZXRMSSA-N
MW596.88 g/mol
LogP5.90
Rot. Bonds20

About 6-(methylamino)hexanamide;methyl 2-[1-ethoxy-4-methyl-3-[[(3S)-3-methylpentanoyl]-[(E)-pent-2-enyl]amino]pentyl]-1,3-thiazole-4-carboxylate

6-(methylamino)hexanamide;methyl 2-[1-ethoxy-4-methyl-3-[[(3S)-3-methylpentanoyl]-[(E)-pent-2-enyl]amino]pentyl]-1,3-thiazole-4-carboxylate (PubChem CID 145262629) has the molecular formula C31H56N4O5S and a molecular weight of 596.88 g/mol. Its IUPAC name is 6-(methylamino)hexanamide;methyl 2-[1-ethoxy-4-methyl-3-[[(3S)-3-methylpentanoyl]-[(E)-pent-2-enyl]amino]pentyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name6-(methylamino)hexanamide;methyl 2-[1-ethoxy-4-methyl-3-[[(3S)-3-methylpentanoyl]-[(E)-pent-2-enyl]amino]pentyl]-1,3-thiazole-4-carboxylate
PubChem CID145262629
Molecular FormulaC31H56N4O5S
Molecular Weight596.88 g/mol
Exact Mass596.40
IUPAC Name6-(methylamino)hexanamide;methyl 2-[1-ethoxy-4-methyl-3-[[(3S)-3-methylpentanoyl]-[(E)-pent-2-enyl]amino]pentyl]-1,3-thiazole-4-carboxylate
SMILESCC/C=C/CN(C(=O)C[C@@H](C)CC)C(CC(OCC)c1nc(C(=O)OC)cs1)C(C)C.CNCCCCCC(N)=O
InChIInChI=1S/C24H40N2O4S.C7H16N2O/c1-8-11-12-13-26(22(27)14-18(6)9-2)20(17(4)5)15-21(30-10-3)23-25-19(16-31-23)24(28)29-7;1-9-6-4-2-3-5-7(8)10/h11-12,16-18,20-21H,8-10,13-15H2,1-7H3;9H,2-6H2,1H3,(H2,8,10)/b12-11+;/t18-,20?,21?;/m0./s1
InChIKeyXOBDXUJVVXCSNZ-VXCZXRMSSA-N
XLogP5.90
TPSA123.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.88
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(3S)-3-methyl-2-[6-(methylamino)hexanoylamino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate
CID 129195716
ethyl 2-[(1R,3R)-3-[[(2S,3S)-2-amino-3-methylpentanoyl]-hexylamino]-1-ethoxy-4-methylpentyl]-1,3-thiazole-4-carboxylate
CID 162529878
(2,3,4,5,6-pentafluorophenyl) 2-[1-methoxy-4-methyl-3-[[(3S)-3-methylpentanoyl]-(pentoxymethyl)amino]pentyl]-1,3-thiazole-4-carboxylate
CID 126612594
[[(1R,3R)-1-acetyloxy-4-methyl-1-[4-(2-phenylethylcarbamoyl)-1,3-thiazol-2-yl]pentan-3-yl]-pentanoylamino]methyl 3-methylbutanoate;ethene;6-(methylamino)hexanamide;molecular hydrogen;hydroiodide
CID 143749161
acetylene;[1-[4-(cyclohexylcarbamoyl)-1,3-thiazol-2-yl]-4-methyl-3-[methyl(3-methylbutanoyl)amino]pentyl] acetate;6-(methylamino)hexanamide
CID 145146279
methyl 2-[(1R,3R)-1-(3-aminopropoxy)-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carboxylate
CID 129195210
2-[(1R,3S)-1-ethoxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]pentyl]-1,3-thiazole-4-carboxylic acid
CID 147666122
methyl 2-[3-[(2-amino-3-methylpentanoyl)-methylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate
CID 59515963
2-[1-ethoxy-3-(hexylamino)-4-methylpentyl]-1,3-thiazole-4-carboxylic acid
CID 168969089
methyl 2-[(1R,3R)-3-[(2-azido-3-methylpentanoyl)amino]-1-ethoxy-4-methylpentyl]-1,3-thiazole-4-carboxylate
CID 134493209
methyl 2-[(1R,3R)-3-[acetyl(methyl)amino]-4-methyl-1-(methylcarbamothioyloxy)pentyl]-1,3-thiazole-4-carboxylate
CID 90338301
ethyl 2-[(1R,3R)-3-[[(2S)-2-azido-3-methylpentanoyl]-propylamino]-1-(methoxymethoxy)-4-methylpentyl]-1,3-thiazole-4-carboxylate
CID 123476735

Frequently Asked Questions

What is the IUPAC name of 6-(methylamino)hexanamide;methyl 2-[1-ethoxy-4-methyl-3-[[(3S)-3-methylpentanoyl]-[(E)-pent-2-enyl]amino]pentyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of 6-(methylamino)hexanamide;methyl 2-[1-ethoxy-4-methyl-3-[[(3S)-3-methylpentanoyl]-[(E)-pent-2-enyl]amino]pentyl]-1,3-thiazole-4-carboxylate (CID 145262629) is 6-(methylamino)hexanamide;methyl 2-[1-ethoxy-4-methyl-3-[[(3S)-3-methylpentanoyl]-[(E)-pent-2-enyl]amino]pentyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for 6-(methylamino)hexanamide;methyl 2-[1-ethoxy-4-methyl-3-[[(3S)-3-methylpentanoyl]-[(E)-pent-2-enyl]amino]pentyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for 6-(methylamino)hexanamide;methyl 2-[1-ethoxy-4-methyl-3-[[(3S)-3-methylpentanoyl]-[(E)-pent-2-enyl]amino]pentyl]-1,3-thiazole-4-carboxylate is CC/C=C/CN(C(=O)C[C@@H](C)CC)C(CC(OCC)c1nc(C(=O)OC)cs1)C(C)C.CNCCCCCC(N)=O.
What is the InChIKey of 6-(methylamino)hexanamide;methyl 2-[1-ethoxy-4-methyl-3-[[(3S)-3-methylpentanoyl]-[(E)-pent-2-enyl]amino]pentyl]-1,3-thiazole-4-carboxylate?
The InChIKey is XOBDXUJVVXCSNZ-VXCZXRMSSA-N. The full InChI is InChI=1S/C24H40N2O4S.C7H16N2O/c1-8-11-12-13-26(22(27)14-18(6)9-2)20(17(4)5)15-21(30-10-3)23-25-19(16-31-23)24(28)29-7;1-9-6-4-2-3-5-7(8)10/h11-12,16-18,20-21H,8-10,13-15H2,1-7H3;9H,2-6H2,1H3,(H2,8,10)/b12-11+;/t18-,20?,21?;/m0./s1.
What are the key properties of 6-(methylamino)hexanamide;methyl 2-[1-ethoxy-4-methyl-3-[[(3S)-3-methylpentanoyl]-[(E)-pent-2-enyl]amino]pentyl]-1,3-thiazole-4-carboxylate?
6-(methylamino)hexanamide;methyl 2-[1-ethoxy-4-methyl-3-[[(3S)-3-methylpentanoyl]-[(E)-pent-2-enyl]amino]pentyl]-1,3-thiazole-4-carboxylate has a molecular weight of 596.88 g/mol, XLogP of 5.90, 20 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(methylamino)hexanamide;methyl 2-[1-ethoxy-4-methyl-3-[[(3S)-3-methylpentanoyl]-[(E)-pent-2-enyl]amino]pentyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 145262629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).