2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid

C41H75N9O12 — CID 59035378

IUPAC2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid
SMILESCCC(C)C(NC(=O)CNC(=O)C(NC(=O)C(N)CC(C)C)C(C)O)C(=O)NCC(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(C(=O)NC(C(=O)O)C(C)C)C(C)O)C(C)CC
InChIInChI=1S/C41H75N9O12/c1-13-22(9)31(46-28(53)18-44-38(58)33(24(11)51)49-35(55)26(42)15-19(3)4)37(57)43-17-29(54)47-32(23(10)14-2)39(59)45-27(16-20(5)6)36(56)50-34(25(12)52)40(60)48-30(21(7)8)41(61)62/h19-27,30-34,51-52H,13-18,42H2,1-12H3,(H,43,57)(H,44,58)(H,45,59)(H,46,53)(H,47,54)(H,48,60)(H,49,55)(H,50,56)(H,61,62)
InChIKeyGQRWRIQABJLICI-UHFFFAOYSA-N
MW886.10 g/mol
LogP-1.86
Rot. Bonds28

About 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid

2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid (PubChem CID 59035378) has the molecular formula C41H75N9O12 and a molecular weight of 886.10 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid
PubChem CID59035378
Molecular FormulaC41H75N9O12
Molecular Weight886.10 g/mol
Exact Mass885.55
IUPAC Name2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid
SMILESCCC(C)C(NC(=O)CNC(=O)C(NC(=O)C(N)CC(C)C)C(C)O)C(=O)NCC(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(C(=O)NC(C(=O)O)C(C)C)C(C)O)C(C)CC
InChIInChI=1S/C41H75N9O12/c1-13-22(9)31(46-28(53)18-44-38(58)33(24(11)51)49-35(55)26(42)15-19(3)4)37(57)43-17-29(54)47-32(23(10)14-2)39(59)45-27(16-20(5)6)36(56)50-34(25(12)52)40(60)48-30(21(7)8)41(61)62/h19-27,30-34,51-52H,13-18,42H2,1-12H3,(H,43,57)(H,44,58)(H,45,59)(H,46,53)(H,47,54)(H,48,60)(H,49,55)(H,50,56)(H,61,62)
InChIKeyGQRWRIQABJLICI-UHFFFAOYSA-N
XLogP-1.86
TPSA336.58 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds28
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500886.10
LogP ≤ 5-1.86
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

Analyze 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S,3S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid
CID 10312810
(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid
CID 10191234
(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S,3S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]propanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid
CID 10290518
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid
CID 22706235
2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
CID 18779390
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid
CID 18298685
2-[[2-[[2-[[2-[[2-[[2-[[2-[2-(2-aminopropanoylamino)propanoylamino]acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid;bis(but-1-ene)
CID 142114501
(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(3R,4S)-3-amino-4-methylhexanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid
CID 101080167
(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid
CID 71607809
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid
CID 18300888
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoic acid
CID 22706601
(4S)-4-amino-5-[[(2S)-1-[[(2S)-1-[[2-[[(2S,3S)-1-[[2-[[(2S,3S)-1-[[(2S)-1-[[(2S,3R)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 10175949

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid (CID 59035378) is 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid is CCC(C)C(NC(=O)CNC(=O)C(NC(=O)C(N)CC(C)C)C(C)O)C(=O)NCC(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(C(=O)NC(C(=O)O)C(C)C)C(C)O)C(C)CC.
What is the InChIKey of 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid?
The InChIKey is GQRWRIQABJLICI-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H75N9O12/c1-13-22(9)31(46-28(53)18-44-38(58)33(24(11)51)49-35(55)26(42)15-19(3)4)37(57)43-17-29(54)47-32(23(10)14-2)39(59)45-27(16-20(5)6)36(56)50-34(25(12)52)40(60)48-30(21(7)8)41(61)62/h19-27,30-34,51-52H,13-18,42H2,1-12H3,(H,43,57)(H,44,58)(H,45,59)(H,46,53)(H,47,54)(H,48,60)(H,49,55)(H,50,56)(H,61,62).
What are the key properties of 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid?
2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid has a molecular weight of 886.10 g/mol, XLogP of -1.86, 28 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 59035378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).