3-methyl-1-[3-(2-methylpropyl)phenyl]butan-2-one;3-methyl-1-[4-(2-methylpropyl)-1,3-thiazol-2-yl]butan-2-one;2-methyl-1-[4-(2-methylpropyl)-1,3-thiazol-2-yl]propan-1-one;1-(3-methyl-2-oxobutyl)-3-(propan-2-ylamino)pyridin-2-one;2-methyl-1-[4-[(propan-2-ylamino)methyl]cyclohexyl]propan-1-one;2-methyl-1-[4-[(propan-2-ylamino)methyl]phenyl]propan-1-one;2-methyl-1-[5-(propan-2-ylamino)-1,3-thiazol-2-yl]propan-1-one

C89H142N8O8S3 — CID 158893580

IUPAC3-methyl-1-[3-(2-methylpropyl)phenyl]butan-2-one;3-methyl-1-[4-(2-methylpropyl)-1,3-thiazol-2-yl]butan-2-one;2-methyl-1-[4-(2-methylpropyl)-1,3-thiazol-2-yl]propan-1-one;1-(3-methyl-2-oxobutyl)-3-(propan-2-ylamino)pyridin-2-one;2-methyl-1-[4-[(propan-2-ylamino)methyl]cyclohexyl]propan-1-one;2-methyl-1-[4-[(propan-2-ylamino)methyl]phenyl]propan-1-one;2-methyl-1-[5-(propan-2-ylamino)-1,3-thiazol-2-yl]propan-1-one
SMILESCC(C)Cc1cccc(CC(=O)C(C)C)c1.CC(C)Cc1csc(C(=O)C(C)C)n1.CC(C)Cc1csc(CC(=O)C(C)C)n1.CC(C)NCC1CCC(C(=O)C(C)C)CC1.CC(C)NCc1ccc(C(=O)C(C)C)cc1.CC(C)Nc1cccn(CC(=O)C(C)C)c1=O.CC(C)Nc1cnc(C(=O)C(C)C)s1
InChIInChI=1S/C15H22O.C14H27NO.C14H21NO.C13H20N2O2.C12H19NOS.C11H17NOS.C10H16N2OS/c1-11(2)8-13-6-5-7-14(9-13)10-15(16)12(3)4;2*1-10(2)14(16)13-7-5-12(6-8-13)9-15-11(3)4;1-9(2)12(16)8-15-7-5-6-11(13(15)17)14-10(3)4;1-8(2)5-10-7-15-12(13-10)6-11(14)9(3)4;1-7(2)5-9-6-14-11(12-9)10(13)8(3)4;1-6(2)9(13)10-11-5-8(14-10)12-7(3)4/h5-7,9,11-12H,8,10H2,1-4H3;10-13,15H,5-9H2,1-4H3;5-8,10-11,15H,9H2,1-4H3;5-7,9-10,14H,8H2,1-4H3;7-9H,5-6H2,1-4H3;6-8H,5H2,1-4H3;5-7,12H,1-4H3
InChIKeyJENXFBFGHHPSKQ-UHFFFAOYSA-N
MW1548.36 g/mol
LogP20.68
Rot. Bonds33

About 3-methyl-1-[3-(2-methylpropyl)phenyl]butan-2-one;3-methyl-1-[4-(2-methylpropyl)-1,3-thiazol-2-yl]butan-2-one;2-methyl-1-[4-(2-methylpropyl)-1,3-thiazol-2-yl]propan-1-one;1-(3-methyl-2-oxobutyl)-3-(propan-2-ylamino)pyridin-2-one;2-methyl-1-[4-[(propan-2-ylamino)methyl]cyclohexyl]propan-1-one;2-methyl-1-[4-[(propan-2-ylamino)methyl]phenyl]propan-1-one;2-methyl-1-[5-(propan-2-ylamino)-1,3-thiazol-2-yl]propan-1-one

3-methyl-1-[3-(2-methylpropyl)phenyl]butan-2-one;3-methyl-1-[4-(2-methylpropyl)-1,3-thiazol-2-yl]butan-2-one;2-methyl-1-[4-(2-methylpropyl)-1,3-thiazol-2-yl]propan-1-one;1-(3-methyl-2-oxobutyl)-3-(propan-2-ylamino)pyridin-2-one;2-methyl-1-[4-[(propan-2-ylamino)methyl]cyclohexyl]propan-1-one;2-methyl-1-[4-[(propan-2-ylamino)methyl]phenyl]propan-1-one;2-methyl-1-[5-(propan-2-ylamino)-1,3-thiazol-2-yl]propan-1-one (PubChem CID 158893580) has the molecular formula C89H142N8O8S3 and a molecular weight of 1548.36 g/mol. Its IUPAC name is 3-methyl-1-[3-(2-methylpropyl)phenyl]butan-2-one;3-methyl-1-[4-(2-methylpropyl)-1,3-thiazol-2-yl]butan-2-one;2-methyl-1-[4-(2-methylpropyl)-1,3-thiazol-2-yl]propan-1-one;1-(3-methyl-2-oxobutyl)-3-(propan-2-ylamino)pyridin-2-one;2-methyl-1-[4-[(propan-2-ylamino)methyl]cyclohexyl]propan-1-one;2-methyl-1-[4-[(propan-2-ylamino)methyl]phenyl]propan-1-one;2-methyl-1-[5-(propan-2-ylamino)-1,3-thiazol-2-yl]propan-1-one.

Molecular Properties

Compound Name3-methyl-1-[3-(2-methylpropyl)phenyl]butan-2-one;3-methyl-1-[4-(2-methylpropyl)-1,3-thiazol-2-yl]butan-2-one;2-methyl-1-[4-(2-methylpropyl)-1,3-thiazol-2-yl]propan-1-one;1-(3-methyl-2-oxobutyl)-3-(propan-2-ylamino)pyridin-2-one;2-methyl-1-[4-[(propan-2-ylamino)methyl]cyclohexyl]propan-1-one;2-methyl-1-[4-[(propan-2-ylamino)methyl]phenyl]propan-1-one;2-methyl-1-[5-(propan-2-ylamino)-1,3-thiazol-2-yl]propan-1-one
PubChem CID158893580
Molecular FormulaC89H142N8O8S3
Molecular Weight1548.36 g/mol
Exact Mass1547.01
IUPAC Name3-methyl-1-[3-(2-methylpropyl)phenyl]butan-2-one;3-methyl-1-[4-(2-methylpropyl)-1,3-thiazol-2-yl]butan-2-one;2-methyl-1-[4-(2-methylpropyl)-1,3-thiazol-2-yl]propan-1-one;1-(3-methyl-2-oxobutyl)-3-(propan-2-ylamino)pyridin-2-one;2-methyl-1-[4-[(propan-2-ylamino)methyl]cyclohexyl]propan-1-one;2-methyl-1-[4-[(propan-2-ylamino)methyl]phenyl]propan-1-one;2-methyl-1-[5-(propan-2-ylamino)-1,3-thiazol-2-yl]propan-1-one
SMILESCC(C)Cc1cccc(CC(=O)C(C)C)c1.CC(C)Cc1csc(C(=O)C(C)C)n1.CC(C)Cc1csc(CC(=O)C(C)C)n1.CC(C)NCC1CCC(C(=O)C(C)C)CC1.CC(C)NCc1ccc(C(=O)C(C)C)cc1.CC(C)Nc1cccn(CC(=O)C(C)C)c1=O.CC(C)Nc1cnc(C(=O)C(C)C)s1
InChIInChI=1S/C15H22O.C14H27NO.C14H21NO.C13H20N2O2.C12H19NOS.C11H17NOS.C10H16N2OS/c1-11(2)8-13-6-5-7-14(9-13)10-15(16)12(3)4;2*1-10(2)14(16)13-7-5-12(6-8-13)9-15-11(3)4;1-9(2)12(16)8-15-7-5-6-11(13(15)17)14-10(3)4;1-8(2)5-10-7-15-12(13-10)6-11(14)9(3)4;1-7(2)5-9-6-14-11(12-9)10(13)8(3)4;1-6(2)9(13)10-11-5-8(14-10)12-7(3)4/h5-7,9,11-12H,8,10H2,1-4H3;10-13,15H,5-9H2,1-4H3;5-8,10-11,15H,9H2,1-4H3;5-7,9-10,14H,8H2,1-4H3;7-9H,5-6H2,1-4H3;6-8H,5H2,1-4H3;5-7,12H,1-4H3
InChIKeyJENXFBFGHHPSKQ-UHFFFAOYSA-N
XLogP20.68
TPSA228.28 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds33
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001548.36
LogP ≤ 520.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Analyze 3-methyl-1-[3-(2-methylpropyl)phenyl]butan-2-one;3-methyl-1-[4-(2-methylpropyl)-1,3-thiazol-2-yl]butan-2-one;2-methyl-1-[4-(2-methylpropyl)-1,3-thiazol-2-yl]propan-1-one;1-(3-methyl-2-oxobutyl)-3-(propan-2-ylamino)pyridin-2-one;2-methyl-1-[4-[(propan-2-ylamino)methyl]cyclohexyl]propan-1-one;2-methyl-1-[4-[(propan-2-ylamino)methyl]phenyl]propan-1-one;2-methyl-1-[5-(propan-2-ylamino)-1,3-thiazol-2-yl]propan-1-one with MolForge

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Related Compounds

1-N,4-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
CID 44634194
N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]-4-[2-[(3R,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[4-(4-fluorocyclohexa-1,3,5-triene-1-carbonyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]acetyl]benzamide
CID 58038924
1-N,4-N-bis[(3S,5S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
CID 88562944
4-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]-1-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[4-[(3Z,5E)-5-fluoroocta-3,5,7-trienoyl]-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
CID 88562995
4-N-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]-1-N-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-[4-(4-methylbenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
CID 91269188
1-N,4-N-bis[1-(2-amino-2-cyclohexylacetyl)-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
CID 91288889
1-N-[1-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-5-[4-[(2E)-5-fluorohepta-2,5-dienoyl]-1,3-thiazol-2-yl]pyrrolidin-3-yl]-4-N-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
CID 91470759
4-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]-1-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[4-[(3Z,5E)-5-fluoro-6-[(3S)-3-methylcyclopropen-1-yl]hexa-3,5-dienoyl]-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
CID 143936185
4-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]-1-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[4-[(3Z,5E)-5-fluorohepta-3,5-dienoyl]-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
CID 143936197
4-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]-1-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[4-(4-methylbenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
CID 143936247
4-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]-1-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[4-(4-fluorocyclohepta-2,4,6-triene-1-carbonyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
CID 148353424
1-N,4-N-bis[(3S,5S)-5-(4-benzhydryl-1,3-thiazol-2-yl)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
CID 44632548

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[3-(2-methylpropyl)phenyl]butan-2-one;3-methyl-1-[4-(2-methylpropyl)-1,3-thiazol-2-yl]butan-2-one;2-methyl-1-[4-(2-methylpropyl)-1,3-thiazol-2-yl]propan-1-one;1-(3-methyl-2-oxobutyl)-3-(propan-2-ylamino)pyridin-2-one;2-methyl-1-[4-[(propan-2-ylamino)methyl]cyclohexyl]propan-1-one;2-methyl-1-[4-[(propan-2-ylamino)methyl]phenyl]propan-1-one;2-methyl-1-[5-(propan-2-ylamino)-1,3-thiazol-2-yl]propan-1-one?
The IUPAC name of 3-methyl-1-[3-(2-methylpropyl)phenyl]butan-2-one;3-methyl-1-[4-(2-methylpropyl)-1,3-thiazol-2-yl]butan-2-one;2-methyl-1-[4-(2-methylpropyl)-1,3-thiazol-2-yl]propan-1-one;1-(3-methyl-2-oxobutyl)-3-(propan-2-ylamino)pyridin-2-one;2-methyl-1-[4-[(propan-2-ylamino)methyl]cyclohexyl]propan-1-one;2-methyl-1-[4-[(propan-2-ylamino)methyl]phenyl]propan-1-one;2-methyl-1-[5-(propan-2-ylamino)-1,3-thiazol-2-yl]propan-1-one (CID 158893580) is 3-methyl-1-[3-(2-methylpropyl)phenyl]butan-2-one;3-methyl-1-[4-(2-methylpropyl)-1,3-thiazol-2-yl]butan-2-one;2-methyl-1-[4-(2-methylpropyl)-1,3-thiazol-2-yl]propan-1-one;1-(3-methyl-2-oxobutyl)-3-(propan-2-ylamino)pyridin-2-one;2-methyl-1-[4-[(propan-2-ylamino)methyl]cyclohexyl]propan-1-one;2-methyl-1-[4-[(propan-2-ylamino)methyl]phenyl]propan-1-one;2-methyl-1-[5-(propan-2-ylamino)-1,3-thiazol-2-yl]propan-1-one.
What is the SMILES notation for 3-methyl-1-[3-(2-methylpropyl)phenyl]butan-2-one;3-methyl-1-[4-(2-methylpropyl)-1,3-thiazol-2-yl]butan-2-one;2-methyl-1-[4-(2-methylpropyl)-1,3-thiazol-2-yl]propan-1-one;1-(3-methyl-2-oxobutyl)-3-(propan-2-ylamino)pyridin-2-one;2-methyl-1-[4-[(propan-2-ylamino)methyl]cyclohexyl]propan-1-one;2-methyl-1-[4-[(propan-2-ylamino)methyl]phenyl]propan-1-one;2-methyl-1-[5-(propan-2-ylamino)-1,3-thiazol-2-yl]propan-1-one?
The canonical SMILES for 3-methyl-1-[3-(2-methylpropyl)phenyl]butan-2-one;3-methyl-1-[4-(2-methylpropyl)-1,3-thiazol-2-yl]butan-2-one;2-methyl-1-[4-(2-methylpropyl)-1,3-thiazol-2-yl]propan-1-one;1-(3-methyl-2-oxobutyl)-3-(propan-2-ylamino)pyridin-2-one;2-methyl-1-[4-[(propan-2-ylamino)methyl]cyclohexyl]propan-1-one;2-methyl-1-[4-[(propan-2-ylamino)methyl]phenyl]propan-1-one;2-methyl-1-[5-(propan-2-ylamino)-1,3-thiazol-2-yl]propan-1-one is CC(C)Cc1cccc(CC(=O)C(C)C)c1.CC(C)Cc1csc(C(=O)C(C)C)n1.CC(C)Cc1csc(CC(=O)C(C)C)n1.CC(C)NCC1CCC(C(=O)C(C)C)CC1.CC(C)NCc1ccc(C(=O)C(C)C)cc1.CC(C)Nc1cccn(CC(=O)C(C)C)c1=O.CC(C)Nc1cnc(C(=O)C(C)C)s1.
What is the InChIKey of 3-methyl-1-[3-(2-methylpropyl)phenyl]butan-2-one;3-methyl-1-[4-(2-methylpropyl)-1,3-thiazol-2-yl]butan-2-one;2-methyl-1-[4-(2-methylpropyl)-1,3-thiazol-2-yl]propan-1-one;1-(3-methyl-2-oxobutyl)-3-(propan-2-ylamino)pyridin-2-one;2-methyl-1-[4-[(propan-2-ylamino)methyl]cyclohexyl]propan-1-one;2-methyl-1-[4-[(propan-2-ylamino)methyl]phenyl]propan-1-one;2-methyl-1-[5-(propan-2-ylamino)-1,3-thiazol-2-yl]propan-1-one?
The InChIKey is JENXFBFGHHPSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O.C14H27NO.C14H21NO.C13H20N2O2.C12H19NOS.C11H17NOS.C10H16N2OS/c1-11(2)8-13-6-5-7-14(9-13)10-15(16)12(3)4;2*1-10(2)14(16)13-7-5-12(6-8-13)9-15-11(3)4;1-9(2)12(16)8-15-7-5-6-11(13(15)17)14-10(3)4;1-8(2)5-10-7-15-12(13-10)6-11(14)9(3)4;1-7(2)5-9-6-14-11(12-9)10(13)8(3)4;1-6(2)9(13)10-11-5-8(14-10)12-7(3)4/h5-7,9,11-12H,8,10H2,1-4H3;10-13,15H,5-9H2,1-4H3;5-8,10-11,15H,9H2,1-4H3;5-7,9-10,14H,8H2,1-4H3;7-9H,5-6H2,1-4H3;6-8H,5H2,1-4H3;5-7,12H,1-4H3.
What are the key properties of 3-methyl-1-[3-(2-methylpropyl)phenyl]butan-2-one;3-methyl-1-[4-(2-methylpropyl)-1,3-thiazol-2-yl]butan-2-one;2-methyl-1-[4-(2-methylpropyl)-1,3-thiazol-2-yl]propan-1-one;1-(3-methyl-2-oxobutyl)-3-(propan-2-ylamino)pyridin-2-one;2-methyl-1-[4-[(propan-2-ylamino)methyl]cyclohexyl]propan-1-one;2-methyl-1-[4-[(propan-2-ylamino)methyl]phenyl]propan-1-one;2-methyl-1-[5-(propan-2-ylamino)-1,3-thiazol-2-yl]propan-1-one?
3-methyl-1-[3-(2-methylpropyl)phenyl]butan-2-one;3-methyl-1-[4-(2-methylpropyl)-1,3-thiazol-2-yl]butan-2-one;2-methyl-1-[4-(2-methylpropyl)-1,3-thiazol-2-yl]propan-1-one;1-(3-methyl-2-oxobutyl)-3-(propan-2-ylamino)pyridin-2-one;2-methyl-1-[4-[(propan-2-ylamino)methyl]cyclohexyl]propan-1-one;2-methyl-1-[4-[(propan-2-ylamino)methyl]phenyl]propan-1-one;2-methyl-1-[5-(propan-2-ylamino)-1,3-thiazol-2-yl]propan-1-one has a molecular weight of 1548.36 g/mol, XLogP of 20.68, 33 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[3-(2-methylpropyl)phenyl]butan-2-one;3-methyl-1-[4-(2-methylpropyl)-1,3-thiazol-2-yl]butan-2-one;2-methyl-1-[4-(2-methylpropyl)-1,3-thiazol-2-yl]propan-1-one;1-(3-methyl-2-oxobutyl)-3-(propan-2-ylamino)pyridin-2-one;2-methyl-1-[4-[(propan-2-ylamino)methyl]cyclohexyl]propan-1-one;2-methyl-1-[4-[(propan-2-ylamino)methyl]phenyl]propan-1-one;2-methyl-1-[5-(propan-2-ylamino)-1,3-thiazol-2-yl]propan-1-one is sourced from PubChem (CID 158893580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).