3,4-dimethyl-2-[methyl-[3-methyl-2-[methyl-[5-methyl-2-[methyl-[3-methyl-2-[methyl-[2-[[2-[[4-methyl-2-(methylamino)pentanoyl]amino]-1-oxopropan-2-yl]amino]propanoyl]amino]butanoyl]amino]hexanoyl]amino]butanoyl]amino]-N-[1-[methyl-[1-[methyl-[4-methyl-2-[(3-methyl-1-oxobutan-2-yl)amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]-8-oxo-8-piperidin-1-yloctanamide

C71H130N12O12 — CID 123479142

IUPAC3,4-dimethyl-2-[methyl-[3-methyl-2-[methyl-[5-methyl-2-[methyl-[3-methyl-2-[methyl-[2-[[2-[[4-methyl-2-(methylamino)pentanoyl]amino]-1-oxopropan-2-yl]amino]propanoyl]amino]butanoyl]amino]hexanoyl]amino]butanoyl]amino]-N-[1-[methyl-[1-[methyl-[4-methyl-2-[(3-methyl-1-oxobutan-2-yl)amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]-8-oxo-8-piperidin-1-yloctanamide
SMILESCCCC(NC(=O)C(C(C)C(C)CCCC(=O)N1CCCCC1)N(C)C(=O)C(C(C)C)N(C)C(=O)C(CCC(C)C)N(C)C(=O)C(C(C)C)N(C)C(=O)C(C)NC(C)(C=O)NC(=O)C(CC(C)C)NC)C(=O)N(C)C(CC)C(=O)N(C)C(C=O)(CC(C)C)NC(C=O)C(C)C
InChIInChI=1S/C71H130N12O12/c1-26-32-53(65(91)77(20)56(27-2)67(93)82(25)71(43-86,40-46(7)8)75-55(41-84)47(9)10)73-63(89)61(51(16)50(15)33-31-34-58(87)83-37-29-28-30-38-83)81(24)69(95)60(49(13)14)80(23)66(92)57(36-35-44(3)4)78(21)68(94)59(48(11)12)79(22)64(90)52(17)74-70(18,42-85)76-62(88)54(72-19)39-45(5)6/h41-57,59-61,72,74-75H,26-40H2,1-25H3,(H,73,89)(H,76,88)
InChIKeyVICUKQQUGUIZDJ-UHFFFAOYSA-N
MW1343.89 g/mol
LogP5.88
Rot. Bonds43

About 3,4-dimethyl-2-[methyl-[3-methyl-2-[methyl-[5-methyl-2-[methyl-[3-methyl-2-[methyl-[2-[[2-[[4-methyl-2-(methylamino)pentanoyl]amino]-1-oxopropan-2-yl]amino]propanoyl]amino]butanoyl]amino]hexanoyl]amino]butanoyl]amino]-N-[1-[methyl-[1-[methyl-[4-methyl-2-[(3-methyl-1-oxobutan-2-yl)amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]-8-oxo-8-piperidin-1-yloctanamide

3,4-dimethyl-2-[methyl-[3-methyl-2-[methyl-[5-methyl-2-[methyl-[3-methyl-2-[methyl-[2-[[2-[[4-methyl-2-(methylamino)pentanoyl]amino]-1-oxopropan-2-yl]amino]propanoyl]amino]butanoyl]amino]hexanoyl]amino]butanoyl]amino]-N-[1-[methyl-[1-[methyl-[4-methyl-2-[(3-methyl-1-oxobutan-2-yl)amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]-8-oxo-8-piperidin-1-yloctanamide (PubChem CID 123479142) has the molecular formula C71H130N12O12 and a molecular weight of 1343.89 g/mol. Its IUPAC name is 3,4-dimethyl-2-[methyl-[3-methyl-2-[methyl-[5-methyl-2-[methyl-[3-methyl-2-[methyl-[2-[[2-[[4-methyl-2-(methylamino)pentanoyl]amino]-1-oxopropan-2-yl]amino]propanoyl]amino]butanoyl]amino]hexanoyl]amino]butanoyl]amino]-N-[1-[methyl-[1-[methyl-[4-methyl-2-[(3-methyl-1-oxobutan-2-yl)amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]-8-oxo-8-piperidin-1-yloctanamide.

Molecular Properties

Compound Name3,4-dimethyl-2-[methyl-[3-methyl-2-[methyl-[5-methyl-2-[methyl-[3-methyl-2-[methyl-[2-[[2-[[4-methyl-2-(methylamino)pentanoyl]amino]-1-oxopropan-2-yl]amino]propanoyl]amino]butanoyl]amino]hexanoyl]amino]butanoyl]amino]-N-[1-[methyl-[1-[methyl-[4-methyl-2-[(3-methyl-1-oxobutan-2-yl)amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]-8-oxo-8-piperidin-1-yloctanamide
PubChem CID123479142
Molecular FormulaC71H130N12O12
Molecular Weight1343.89 g/mol
Exact Mass1342.99
IUPAC Name3,4-dimethyl-2-[methyl-[3-methyl-2-[methyl-[5-methyl-2-[methyl-[3-methyl-2-[methyl-[2-[[2-[[4-methyl-2-(methylamino)pentanoyl]amino]-1-oxopropan-2-yl]amino]propanoyl]amino]butanoyl]amino]hexanoyl]amino]butanoyl]amino]-N-[1-[methyl-[1-[methyl-[4-methyl-2-[(3-methyl-1-oxobutan-2-yl)amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]-8-oxo-8-piperidin-1-yloctanamide
SMILESCCCC(NC(=O)C(C(C)C(C)CCCC(=O)N1CCCCC1)N(C)C(=O)C(C(C)C)N(C)C(=O)C(CCC(C)C)N(C)C(=O)C(C(C)C)N(C)C(=O)C(C)NC(C)(C=O)NC(=O)C(CC(C)C)NC)C(=O)N(C)C(CC)C(=O)N(C)C(C=O)(CC(C)C)NC(C=O)C(C)C
InChIInChI=1S/C71H130N12O12/c1-26-32-53(65(91)77(20)56(27-2)67(93)82(25)71(43-86,40-46(7)8)75-55(41-84)47(9)10)73-63(89)61(51(16)50(15)33-31-34-58(87)83-37-29-28-30-38-83)81(24)69(95)60(49(13)14)80(23)66(92)57(36-35-44(3)4)78(21)68(94)59(48(11)12)79(22)64(90)52(17)74-70(18,42-85)76-62(88)54(72-19)39-45(5)6/h41-57,59-61,72,74-75H,26-40H2,1-25H3,(H,73,89)(H,76,88)
InChIKeyVICUKQQUGUIZDJ-UHFFFAOYSA-N
XLogP5.88
TPSA287.67 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds43
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001343.89
LogP ≤ 55.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 3,4-dimethyl-2-[methyl-[3-methyl-2-[methyl-[5-methyl-2-[methyl-[3-methyl-2-[methyl-[2-[[2-[[4-methyl-2-(methylamino)pentanoyl]amino]-1-oxopropan-2-yl]amino]propanoyl]amino]butanoyl]amino]hexanoyl]amino]butanoyl]amino]-N-[1-[methyl-[1-[methyl-[4-methyl-2-[(3-methyl-1-oxobutan-2-yl)amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]-8-oxo-8-piperidin-1-yloctanamide with MolForge

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Related Compounds

3-hydroxy-4-methyl-2-[methyl-[3-methyl-2-[methyl(5-methylhexanoyl)amino]butanoyl]amino]-N-[1-[methyl-[1-[methyl-[4-methyl-2-[[3-methyl-1-[methyl-[4-methyl-1-[[2-[[1-[methyl-[4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)hexanamide
CID 123627279
4-methyl-2-(methylamino)-N-[2-[[1-[[4-methyl-2-[methyl-[4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pentanamide
CID 123147003
4-methyl-2-(methylamino)-N-[2-[[1-[[4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pentanamide
CID 123318733
4-methyl-N-[1-(methylamino)-1-oxopentan-2-yl]-2-[methyl-[3-methyl-2-[methyl-[4-methyl-2-[methyl(2-methylpropanoyl)amino]pentanoyl]amino]butanoyl]amino]pentanamide
CID 146233526
2-[2-[[2-[[2-[[2-[[2-[[2-[butanoyl(methyl)amino]-2-[[1-(dimethylamino)cyclobutyl]methylsulfanyl]acetyl]-methylamino]-4-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]-1-oxopropan-2-yl]amino]propanoyl-methylamino]-N,4-dimethylpentanamide
CID 123297918
methyl 2-[[(2S)-2-[[(E,2S,3R,4R)-3-acetyloxy-4-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2R)-2-[[(2S)-2-[[(2S)-4-methyl-2-[methyl-[(2S)-3-methyl-2-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]butanoyl]amino]pentanoyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]butanoyl]amino]oct-6-enoyl]amino]butanoyl]-methylamino]acetate
CID 88979347
methyl 2-[[(2S)-2-[[(2S,3R,4R)-3-acetyloxy-4-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2R)-2-[[(2S)-2-[[(2S)-4-methyl-2-[methyl-[(2S)-3-methyl-2-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]butanoyl]amino]pentanoyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]butanoyl]amino]oct-6-enoyl]amino]butanoyl]-methylamino]acetate
CID 90887743
(E,7S)-N'-[(2S)-1-[[1-[butyl-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[4-[[2-[[(2S,4Z)-6-chloro-4-ethenyl-1-oxohepta-4,6-dien-2-yl]-methylamino]-2-oxoethyl]-methylamino]-1,4-dioxo-1-piperidin-1-ylbutan-2-yl]amino]-5-methyl-1-oxohexan-2-yl]-methylamino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-methoxy-N'-methyl-7-(methylamino)-2,5-dimethylidene-N-methylsulfanyloct-3-enediamide
CID 166795559
butyl (3S)-3-[[(2S)-3-methyl-2-[methyl-[(2S)-2-[methyl-[(2S)-2-[[(2S,3S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-4-oxo-4-piperidin-1-ylbutanoate
CID 162703980
2-[methyl-[2-(methylamino)butanoyl]amino]butanoic acid;4-methyl-2-(methylamino)-N-[3-methyl-1-[methyl-[4-methyl-1-oxo-1-(2-oxooctan-3-ylamino)pentan-2-yl]amino]-1-oxobutan-2-yl]pentanamide;4-methyl-2-[methyl-[2-[methyl-[2-(methylamino)butanoyl]amino]butanoyl]amino]-N-[3-methyl-1-[methyl-[4-methyl-1-oxo-1-(2-oxooctan-3-ylamino)pentan-2-yl]amino]-1-oxobutan-2-yl]pentanamide
CID 159892395
2-[[3-carboxy-2-[[2-[[2-(2-ethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
CID 22211447
(2S,3R,4R)-N-[(2S)-1-[[(2R)-1-[[(2S)-1-formamido-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-1-oxobutan-2-yl]-3-hydroxy-4-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl(4-methylpentanoyl)amino]pentanoyl]amino]butanoyl]amino]-7-(1-methylpyrazol-3-yl)heptanamide
CID 122597924

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-2-[methyl-[3-methyl-2-[methyl-[5-methyl-2-[methyl-[3-methyl-2-[methyl-[2-[[2-[[4-methyl-2-(methylamino)pentanoyl]amino]-1-oxopropan-2-yl]amino]propanoyl]amino]butanoyl]amino]hexanoyl]amino]butanoyl]amino]-N-[1-[methyl-[1-[methyl-[4-methyl-2-[(3-methyl-1-oxobutan-2-yl)amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]-8-oxo-8-piperidin-1-yloctanamide?
The IUPAC name of 3,4-dimethyl-2-[methyl-[3-methyl-2-[methyl-[5-methyl-2-[methyl-[3-methyl-2-[methyl-[2-[[2-[[4-methyl-2-(methylamino)pentanoyl]amino]-1-oxopropan-2-yl]amino]propanoyl]amino]butanoyl]amino]hexanoyl]amino]butanoyl]amino]-N-[1-[methyl-[1-[methyl-[4-methyl-2-[(3-methyl-1-oxobutan-2-yl)amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]-8-oxo-8-piperidin-1-yloctanamide (CID 123479142) is 3,4-dimethyl-2-[methyl-[3-methyl-2-[methyl-[5-methyl-2-[methyl-[3-methyl-2-[methyl-[2-[[2-[[4-methyl-2-(methylamino)pentanoyl]amino]-1-oxopropan-2-yl]amino]propanoyl]amino]butanoyl]amino]hexanoyl]amino]butanoyl]amino]-N-[1-[methyl-[1-[methyl-[4-methyl-2-[(3-methyl-1-oxobutan-2-yl)amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]-8-oxo-8-piperidin-1-yloctanamide.
What is the SMILES notation for 3,4-dimethyl-2-[methyl-[3-methyl-2-[methyl-[5-methyl-2-[methyl-[3-methyl-2-[methyl-[2-[[2-[[4-methyl-2-(methylamino)pentanoyl]amino]-1-oxopropan-2-yl]amino]propanoyl]amino]butanoyl]amino]hexanoyl]amino]butanoyl]amino]-N-[1-[methyl-[1-[methyl-[4-methyl-2-[(3-methyl-1-oxobutan-2-yl)amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]-8-oxo-8-piperidin-1-yloctanamide?
The canonical SMILES for 3,4-dimethyl-2-[methyl-[3-methyl-2-[methyl-[5-methyl-2-[methyl-[3-methyl-2-[methyl-[2-[[2-[[4-methyl-2-(methylamino)pentanoyl]amino]-1-oxopropan-2-yl]amino]propanoyl]amino]butanoyl]amino]hexanoyl]amino]butanoyl]amino]-N-[1-[methyl-[1-[methyl-[4-methyl-2-[(3-methyl-1-oxobutan-2-yl)amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]-8-oxo-8-piperidin-1-yloctanamide is CCCC(NC(=O)C(C(C)C(C)CCCC(=O)N1CCCCC1)N(C)C(=O)C(C(C)C)N(C)C(=O)C(CCC(C)C)N(C)C(=O)C(C(C)C)N(C)C(=O)C(C)NC(C)(C=O)NC(=O)C(CC(C)C)NC)C(=O)N(C)C(CC)C(=O)N(C)C(C=O)(CC(C)C)NC(C=O)C(C)C.
What is the InChIKey of 3,4-dimethyl-2-[methyl-[3-methyl-2-[methyl-[5-methyl-2-[methyl-[3-methyl-2-[methyl-[2-[[2-[[4-methyl-2-(methylamino)pentanoyl]amino]-1-oxopropan-2-yl]amino]propanoyl]amino]butanoyl]amino]hexanoyl]amino]butanoyl]amino]-N-[1-[methyl-[1-[methyl-[4-methyl-2-[(3-methyl-1-oxobutan-2-yl)amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]-8-oxo-8-piperidin-1-yloctanamide?
The InChIKey is VICUKQQUGUIZDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H130N12O12/c1-26-32-53(65(91)77(20)56(27-2)67(93)82(25)71(43-86,40-46(7)8)75-55(41-84)47(9)10)73-63(89)61(51(16)50(15)33-31-34-58(87)83-37-29-28-30-38-83)81(24)69(95)60(49(13)14)80(23)66(92)57(36-35-44(3)4)78(21)68(94)59(48(11)12)79(22)64(90)52(17)74-70(18,42-85)76-62(88)54(72-19)39-45(5)6/h41-57,59-61,72,74-75H,26-40H2,1-25H3,(H,73,89)(H,76,88).
What are the key properties of 3,4-dimethyl-2-[methyl-[3-methyl-2-[methyl-[5-methyl-2-[methyl-[3-methyl-2-[methyl-[2-[[2-[[4-methyl-2-(methylamino)pentanoyl]amino]-1-oxopropan-2-yl]amino]propanoyl]amino]butanoyl]amino]hexanoyl]amino]butanoyl]amino]-N-[1-[methyl-[1-[methyl-[4-methyl-2-[(3-methyl-1-oxobutan-2-yl)amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]-8-oxo-8-piperidin-1-yloctanamide?
3,4-dimethyl-2-[methyl-[3-methyl-2-[methyl-[5-methyl-2-[methyl-[3-methyl-2-[methyl-[2-[[2-[[4-methyl-2-(methylamino)pentanoyl]amino]-1-oxopropan-2-yl]amino]propanoyl]amino]butanoyl]amino]hexanoyl]amino]butanoyl]amino]-N-[1-[methyl-[1-[methyl-[4-methyl-2-[(3-methyl-1-oxobutan-2-yl)amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]-8-oxo-8-piperidin-1-yloctanamide has a molecular weight of 1343.89 g/mol, XLogP of 5.88, 43 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-2-[methyl-[3-methyl-2-[methyl-[5-methyl-2-[methyl-[3-methyl-2-[methyl-[2-[[2-[[4-methyl-2-(methylamino)pentanoyl]amino]-1-oxopropan-2-yl]amino]propanoyl]amino]butanoyl]amino]hexanoyl]amino]butanoyl]amino]-N-[1-[methyl-[1-[methyl-[4-methyl-2-[(3-methyl-1-oxobutan-2-yl)amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]-8-oxo-8-piperidin-1-yloctanamide is sourced from PubChem (CID 123479142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).