(2S)-2-[[7-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxoheptanoyl]amino]-5-[(N'-methylcarbamimidoyl)amino]pentanoic acid

C61H120N4O28 — CID 167554470

IUPAC(2S)-2-[[7-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxoheptanoyl]amino]-5-[(N'-methylcarbamimidoyl)amino]pentanoic acid
SMILESC/N=C(\N)NCCC[C@H](NC(=O)CCC(=O)CCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)C(=O)O
InChIInChI=1S/C61H120N4O28/c1-63-61(62)64-9-3-6-58(60(68)69)65-59(67)8-7-57(66)5-4-10-71-13-14-73-17-18-75-21-22-77-25-26-79-29-30-81-33-34-83-37-38-85-41-42-87-45-46-89-49-50-91-53-54-93-56-55-92-52-51-90-48-47-88-44-43-86-40-39-84-36-35-82-32-31-80-28-27-78-24-23-76-20-19-74-16-15-72-12-11-70-2/h58H,3-56H2,1-2H3,(H,65,67)(H,68,69)(H3,62,63,64)/t58-/m0/s1
InChIKeyZGKYYAHLMZZFPE-XKJQNMSGSA-N
MW1357.63 g/mol
LogP0.03
Rot. Bonds82

About (2S)-2-[[7-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxoheptanoyl]amino]-5-[(N'-methylcarbamimidoyl)amino]pentanoic acid

(2S)-2-[[7-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxoheptanoyl]amino]-5-[(N'-methylcarbamimidoyl)amino]pentanoic acid (PubChem CID 167554470) has the molecular formula C61H120N4O28 and a molecular weight of 1357.63 g/mol. Its IUPAC name is (2S)-2-[[7-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxoheptanoyl]amino]-5-[(N'-methylcarbamimidoyl)amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[7-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxoheptanoyl]amino]-5-[(N'-methylcarbamimidoyl)amino]pentanoic acid
PubChem CID167554470
Molecular FormulaC61H120N4O28
Molecular Weight1357.63 g/mol
Exact Mass1356.81
IUPAC Name(2S)-2-[[7-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxoheptanoyl]amino]-5-[(N'-methylcarbamimidoyl)amino]pentanoic acid
SMILESC/N=C(\N)NCCC[C@H](NC(=O)CCC(=O)CCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)C(=O)O
InChIInChI=1S/C61H120N4O28/c1-63-61(62)64-9-3-6-58(60(68)69)65-59(67)8-7-57(66)5-4-10-71-13-14-73-17-18-75-21-22-77-25-26-79-29-30-81-33-34-83-37-38-85-41-42-87-45-46-89-49-50-91-53-54-93-56-55-92-52-51-90-48-47-88-44-43-86-40-39-84-36-35-82-32-31-80-28-27-78-24-23-76-20-19-74-16-15-72-12-11-70-2/h58H,3-56H2,1-2H3,(H,65,67)(H,68,69)(H3,62,63,64)/t58-/m0/s1
InChIKeyZGKYYAHLMZZFPE-XKJQNMSGSA-N
XLogP0.03
TPSA355.40 Ų
H-Bond Donors4
H-Bond Acceptors28
Rotatable Bonds82
Heavy Atoms93
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001357.63
LogP ≤ 50.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2S)-2-[[7-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxoheptanoyl]amino]-5-[(N'-methylcarbamimidoyl)amino]pentanoic acid with MolForge

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Related Compounds

(2S)-2-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 155286724
8-[3-[4-[3-[[4-[[(1S)-4-amino-1-carboxy-4-oxobutyl]amino]-4-oxobutanoyl]amino]propoxy]butoxy]propylamino]-8-oxooctanoic acid
CID 152763426
2-[3-[(2-bromoacetyl)amino]propanoylamino]-5-[(N,N'-dimethylcarbamimidoyl)amino]pentanoic acid
CID 155175640
2-(4-aminopentanoylamino)-5-methoxypentanoic acid
CID 81077924
5-oxo-8-[2-[2-oxo-2-[2-(2-propoxyethoxy)ethylamino]ethoxy]ethoxy]-2-(propanoylamino)octanoic acid
CID 159013278
10-[3-[2-[3-[[4-[[(1S)-1-carboxy-4-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-4-oxobutyl]amino]-4-oxobutanoyl]amino]propoxy]ethoxy]propylamino]-10-oxodecanoic acid
CID 59476985
[(1R)-3-methyl-1-[[(2S)-5-[(N'-methylcarbamimidoyl)amino]-2-(3-octoxypropanoylamino)pentanoyl]amino]butyl]boronic acid
CID 90088258
18-[[(1S)-1-carboxy-4-oxo-7-propoxyheptyl]amino]-18-oxooctadecanoic acid
CID 157375427
20-[2-[2-[8-[[(5S)-5-carboxyhexyl]amino]-5,8-dioxooctoxy]ethoxy]ethoxy]-16-oxoicosanoic acid
CID 148745233
18-[[(1S)-1-carboxy-7-[2-[2-(ethylamino)-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-18-oxooctadecanoic acid
CID 158708171
(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]hexanoic acid
CID 164586477
17-[[(1S)-1-carboxy-7-[2-(carboxymethoxy)ethoxy]-4-oxoheptyl]amino]-17-oxoheptadecanoic acid
CID 147483841

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[7-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxoheptanoyl]amino]-5-[(N'-methylcarbamimidoyl)amino]pentanoic acid?
The IUPAC name of (2S)-2-[[7-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxoheptanoyl]amino]-5-[(N'-methylcarbamimidoyl)amino]pentanoic acid (CID 167554470) is (2S)-2-[[7-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxoheptanoyl]amino]-5-[(N'-methylcarbamimidoyl)amino]pentanoic acid.
What is the SMILES notation for (2S)-2-[[7-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxoheptanoyl]amino]-5-[(N'-methylcarbamimidoyl)amino]pentanoic acid?
The canonical SMILES for (2S)-2-[[7-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxoheptanoyl]amino]-5-[(N'-methylcarbamimidoyl)amino]pentanoic acid is C/N=C(\N)NCCC[C@H](NC(=O)CCC(=O)CCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)C(=O)O.
What is the InChIKey of (2S)-2-[[7-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxoheptanoyl]amino]-5-[(N'-methylcarbamimidoyl)amino]pentanoic acid?
The InChIKey is ZGKYYAHLMZZFPE-XKJQNMSGSA-N. The full InChI is InChI=1S/C61H120N4O28/c1-63-61(62)64-9-3-6-58(60(68)69)65-59(67)8-7-57(66)5-4-10-71-13-14-73-17-18-75-21-22-77-25-26-79-29-30-81-33-34-83-37-38-85-41-42-87-45-46-89-49-50-91-53-54-93-56-55-92-52-51-90-48-47-88-44-43-86-40-39-84-36-35-82-32-31-80-28-27-78-24-23-76-20-19-74-16-15-72-12-11-70-2/h58H,3-56H2,1-2H3,(H,65,67)(H,68,69)(H3,62,63,64)/t58-/m0/s1.
What are the key properties of (2S)-2-[[7-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxoheptanoyl]amino]-5-[(N'-methylcarbamimidoyl)amino]pentanoic acid?
(2S)-2-[[7-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxoheptanoyl]amino]-5-[(N'-methylcarbamimidoyl)amino]pentanoic acid has a molecular weight of 1357.63 g/mol, XLogP of 0.03, 82 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[7-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxoheptanoyl]amino]-5-[(N'-methylcarbamimidoyl)amino]pentanoic acid is sourced from PubChem (CID 167554470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).