2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid

C49H88N12O13S — CID 139600448

IUPAC2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
SMILESCCC(C)C(NC(=O)C(C)NC(=O)CN)C(=O)NC(C(=O)NCC(=O)NC(CC(C)C)C(=O)NC(CCSC)C(=O)NC(C(=O)NCC(=O)NCC(=O)NC(C(=O)NC(C(=O)O)C(C)C)C(C)C)C(C)C)C(C)CC
InChIInChI=1S/C49H88N12O13S/c1-15-28(11)40(61-48(72)41(29(12)16-2)60-42(66)30(13)54-33(62)20-50)46(70)53-23-35(64)55-32(19-24(3)4)44(68)56-31(17-18-75-14)43(67)58-37(25(5)6)45(69)52-21-34(63)51-22-36(65)57-38(26(7)8)47(71)59-39(27(9)10)49(73)74/h24-32,37-41H,15-23,50H2,1-14H3,(H,51,63)(H,52,69)(H,53,70)(H,54,62)(H,55,64)(H,56,68)(H,57,65)(H,58,67)(H,59,71)(H,60,66)(H,61,72)(H,73,74)
InChIKeyCBRNMAKKYFYZMI-UHFFFAOYSA-N
MW1085.38 g/mol
LogP-1.86
Rot. Bonds35

About 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid

2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid (PubChem CID 139600448) has the molecular formula C49H88N12O13S and a molecular weight of 1085.38 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
PubChem CID139600448
Molecular FormulaC49H88N12O13S
Molecular Weight1085.38 g/mol
Exact Mass1084.63
IUPAC Name2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
SMILESCCC(C)C(NC(=O)C(C)NC(=O)CN)C(=O)NC(C(=O)NCC(=O)NC(CC(C)C)C(=O)NC(CCSC)C(=O)NC(C(=O)NCC(=O)NCC(=O)NC(C(=O)NC(C(=O)O)C(C)C)C(C)C)C(C)C)C(C)CC
InChIInChI=1S/C49H88N12O13S/c1-15-28(11)40(61-48(72)41(29(12)16-2)60-42(66)30(13)54-33(62)20-50)46(70)53-23-35(64)55-32(19-24(3)4)44(68)56-31(17-18-75-14)43(67)58-37(25(5)6)45(69)52-21-34(63)51-22-36(65)57-38(26(7)8)47(71)59-39(27(9)10)49(73)74/h24-32,37-41H,15-23,50H2,1-14H3,(H,51,63)(H,52,69)(H,53,70)(H,54,62)(H,55,64)(H,56,68)(H,57,65)(H,58,67)(H,59,71)(H,60,66)(H,61,72)(H,73,74)
InChIKeyCBRNMAKKYFYZMI-UHFFFAOYSA-N
XLogP-1.86
TPSA383.42 Ų
H-Bond Donors13
H-Bond Acceptors14
Rotatable Bonds35
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001085.38
LogP ≤ 5-1.86
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1014

Analyze 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoic acid
CID 10170686
2-[[2-[[2-[[2-[[2-[2-[[2-[[6-amino-2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]acetyl]amino]propanoylamino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 3407255
(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
2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
CID 18489678
(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
(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
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid
CID 22705469
(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoic acid
CID 71356850
(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-3-hydroxy-2-[[2-(octadecanoylamino)acetyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]acetyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 102324685
(4S)-4-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-5-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 175781850
(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid
CID 45278695
(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
CID 10214203

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid (CID 139600448) is 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid is CCC(C)C(NC(=O)C(C)NC(=O)CN)C(=O)NC(C(=O)NCC(=O)NC(CC(C)C)C(=O)NC(CCSC)C(=O)NC(C(=O)NCC(=O)NCC(=O)NC(C(=O)NC(C(=O)O)C(C)C)C(C)C)C(C)C)C(C)CC.
What is the InChIKey of 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid?
The InChIKey is CBRNMAKKYFYZMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H88N12O13S/c1-15-28(11)40(61-48(72)41(29(12)16-2)60-42(66)30(13)54-33(62)20-50)46(70)53-23-35(64)55-32(19-24(3)4)44(68)56-31(17-18-75-14)43(67)58-37(25(5)6)45(69)52-21-34(63)51-22-36(65)57-38(26(7)8)47(71)59-39(27(9)10)49(73)74/h24-32,37-41H,15-23,50H2,1-14H3,(H,51,63)(H,52,69)(H,53,70)(H,54,62)(H,55,64)(H,56,68)(H,57,65)(H,58,67)(H,59,71)(H,60,66)(H,61,72)(H,73,74).
What are the key properties of 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid?
2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid has a molecular weight of 1085.38 g/mol, XLogP of -1.86, 35 rotatable bonds, 13 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 139600448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).