acetylene;[1-[4-(cyclohexylcarbamoyl)-1,3-thiazol-2-yl]-4-methyl-3-[methyl(3-methylbutanoyl)amino]pentyl] acetate;6-(methylamino)hexanamide

C33H57N5O5S — CID 145146279

IUPACacetylene;[1-[4-(cyclohexylcarbamoyl)-1,3-thiazol-2-yl]-4-methyl-3-[methyl(3-methylbutanoyl)amino]pentyl] acetate;6-(methylamino)hexanamide
SMILESC#C.CC(=O)OC(CC(C(C)C)N(C)C(=O)CC(C)C)c1nc(C(=O)NC2CCCCC2)cs1.CNCCCCCC(N)=O
InChIInChI=1S/C24H39N3O4S.C7H16N2O.C2H2/c1-15(2)12-22(29)27(6)20(16(3)4)13-21(31-17(5)28)24-26-19(14-32-24)23(30)25-18-10-8-7-9-11-18;1-9-6-4-2-3-5-7(8)10;1-2/h14-16,18,20-21H,7-13H2,1-6H3,(H,25,30);9H,2-6H2,1H3,(H2,8,10);1-2H
InChIKeyLBMYQVMKLVCCBK-UHFFFAOYSA-N
MW635.92 g/mol
LogP5.23
Rot. Bonds16

About acetylene;[1-[4-(cyclohexylcarbamoyl)-1,3-thiazol-2-yl]-4-methyl-3-[methyl(3-methylbutanoyl)amino]pentyl] acetate;6-(methylamino)hexanamide

acetylene;[1-[4-(cyclohexylcarbamoyl)-1,3-thiazol-2-yl]-4-methyl-3-[methyl(3-methylbutanoyl)amino]pentyl] acetate;6-(methylamino)hexanamide (PubChem CID 145146279) has the molecular formula C33H57N5O5S and a molecular weight of 635.92 g/mol. Its IUPAC name is acetylene;[1-[4-(cyclohexylcarbamoyl)-1,3-thiazol-2-yl]-4-methyl-3-[methyl(3-methylbutanoyl)amino]pentyl] acetate;6-(methylamino)hexanamide.

Molecular Properties

Compound Nameacetylene;[1-[4-(cyclohexylcarbamoyl)-1,3-thiazol-2-yl]-4-methyl-3-[methyl(3-methylbutanoyl)amino]pentyl] acetate;6-(methylamino)hexanamide
PubChem CID145146279
Molecular FormulaC33H57N5O5S
Molecular Weight635.92 g/mol
Exact Mass635.41
IUPAC Nameacetylene;[1-[4-(cyclohexylcarbamoyl)-1,3-thiazol-2-yl]-4-methyl-3-[methyl(3-methylbutanoyl)amino]pentyl] acetate;6-(methylamino)hexanamide
SMILESC#C.CC(=O)OC(CC(C(C)C)N(C)C(=O)CC(C)C)c1nc(C(=O)NC2CCCCC2)cs1.CNCCCCCC(N)=O
InChIInChI=1S/C24H39N3O4S.C7H16N2O.C2H2/c1-15(2)12-22(29)27(6)20(16(3)4)13-21(31-17(5)28)24-26-19(14-32-24)23(30)25-18-10-8-7-9-11-18;1-9-6-4-2-3-5-7(8)10;1-2/h14-16,18,20-21H,7-13H2,1-6H3,(H,25,30);9H,2-6H2,1H3,(H2,8,10);1-2H
InChIKeyLBMYQVMKLVCCBK-UHFFFAOYSA-N
XLogP5.23
TPSA143.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.92
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[[(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
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 (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-3,3-dimethyl-2-[6-(methylamino)hexanoylamino]butanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
CID 156516151
methyl 4-[[2-[1-acetyloxy-4-methyl-3-[methyl(3-methylbutanoyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-fluorophenyl)-2-methylpentanoate
CID 145146380
2-(1-amino-3-methylbutyl)-N-cycloheptyl-1,3-thiazole-4-carboxamide
CID 3849663
(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-3,3-dimethyl-2-[6-(methylamino)hexanoylamino]butanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 156516113
methyl (2S,4R)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[methyl(3-methylbutanoyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-naphthalen-2-ylpentanoate
CID 156516344
[(1R,3R)-3-[[(2S)-2-cyclohexyl-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate
CID 159769935
4-[[2-[1-acetyloxy-3-[3-cyclopropylpropanoyl(methyl)amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(5-methylpyrimidin-2-yl)pentanoic acid
CID 145146424
methyl 2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropylpropanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carboxylate
CID 134490256
ethyl 2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate
CID 160864893
methyl 4-[[2-[1-acetyloxy-3-[(2-cyclopentyl-2-oxoacetyl)-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
CID 142601628

Frequently Asked Questions

What is the IUPAC name of acetylene;[1-[4-(cyclohexylcarbamoyl)-1,3-thiazol-2-yl]-4-methyl-3-[methyl(3-methylbutanoyl)amino]pentyl] acetate;6-(methylamino)hexanamide?
The IUPAC name of acetylene;[1-[4-(cyclohexylcarbamoyl)-1,3-thiazol-2-yl]-4-methyl-3-[methyl(3-methylbutanoyl)amino]pentyl] acetate;6-(methylamino)hexanamide (CID 145146279) is acetylene;[1-[4-(cyclohexylcarbamoyl)-1,3-thiazol-2-yl]-4-methyl-3-[methyl(3-methylbutanoyl)amino]pentyl] acetate;6-(methylamino)hexanamide.
What is the SMILES notation for acetylene;[1-[4-(cyclohexylcarbamoyl)-1,3-thiazol-2-yl]-4-methyl-3-[methyl(3-methylbutanoyl)amino]pentyl] acetate;6-(methylamino)hexanamide?
The canonical SMILES for acetylene;[1-[4-(cyclohexylcarbamoyl)-1,3-thiazol-2-yl]-4-methyl-3-[methyl(3-methylbutanoyl)amino]pentyl] acetate;6-(methylamino)hexanamide is C#C.CC(=O)OC(CC(C(C)C)N(C)C(=O)CC(C)C)c1nc(C(=O)NC2CCCCC2)cs1.CNCCCCCC(N)=O.
What is the InChIKey of acetylene;[1-[4-(cyclohexylcarbamoyl)-1,3-thiazol-2-yl]-4-methyl-3-[methyl(3-methylbutanoyl)amino]pentyl] acetate;6-(methylamino)hexanamide?
The InChIKey is LBMYQVMKLVCCBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N3O4S.C7H16N2O.C2H2/c1-15(2)12-22(29)27(6)20(16(3)4)13-21(31-17(5)28)24-26-19(14-32-24)23(30)25-18-10-8-7-9-11-18;1-9-6-4-2-3-5-7(8)10;1-2/h14-16,18,20-21H,7-13H2,1-6H3,(H,25,30);9H,2-6H2,1H3,(H2,8,10);1-2H.
What are the key properties of acetylene;[1-[4-(cyclohexylcarbamoyl)-1,3-thiazol-2-yl]-4-methyl-3-[methyl(3-methylbutanoyl)amino]pentyl] acetate;6-(methylamino)hexanamide?
acetylene;[1-[4-(cyclohexylcarbamoyl)-1,3-thiazol-2-yl]-4-methyl-3-[methyl(3-methylbutanoyl)amino]pentyl] acetate;6-(methylamino)hexanamide has a molecular weight of 635.92 g/mol, XLogP of 5.23, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;[1-[4-(cyclohexylcarbamoyl)-1,3-thiazol-2-yl]-4-methyl-3-[methyl(3-methylbutanoyl)amino]pentyl] acetate;6-(methylamino)hexanamide is sourced from PubChem (CID 145146279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).