(2S,4S)-2-amino-4-[4-[4-[[4-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]phenyl]diazenyl]anilino]-4-oxobutyl]pentanedioic acid

C49H78N6O19 — CID 126713591

IUPAC(2S,4S)-2-amino-4-[4-[4-[[4-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]phenyl]diazenyl]anilino]-4-oxobutyl]pentanedioic acid
SMILESCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCC(=O)Nc1ccc(/N=N/c2ccc(NC(=O)CCCC(C[C@H](N)C(=O)O)C(=O)O)cc2)cc1
InChIInChI=1S/C49H78N6O19/c1-63-15-16-65-19-20-67-23-24-69-27-28-71-31-32-73-35-36-74-34-33-72-30-29-70-26-25-68-22-21-66-18-17-64-14-13-45(56)51-38-47(58)53-41-7-11-43(12-8-41)55-54-42-9-5-40(6-10-42)52-46(57)4-2-3-39(48(59)60)37-44(50)49(61)62/h5-12,39,44H,2-4,13-38,50H2,1H3,(H,51,56)(H,52,57)(H,53,58)(H,59,60)(H,61,62)/b55-54+/t39?,44-/m0/s1
InChIKeyCKGPOPXMIGDRRM-IMMXSGLESA-N
MW1055.19 g/mol
LogP2.99
Rot. Bonds50

About (2S,4S)-2-amino-4-[4-[4-[[4-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]phenyl]diazenyl]anilino]-4-oxobutyl]pentanedioic acid

(2S,4S)-2-amino-4-[4-[4-[[4-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]phenyl]diazenyl]anilino]-4-oxobutyl]pentanedioic acid (PubChem CID 126713591) has the molecular formula C49H78N6O19 and a molecular weight of 1055.19 g/mol. Its IUPAC name is (2S,4S)-2-amino-4-[4-[4-[[4-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]phenyl]diazenyl]anilino]-4-oxobutyl]pentanedioic acid.

Molecular Properties

Compound Name(2S,4S)-2-amino-4-[4-[4-[[4-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]phenyl]diazenyl]anilino]-4-oxobutyl]pentanedioic acid
PubChem CID126713591
Molecular FormulaC49H78N6O19
Molecular Weight1055.19 g/mol
Exact Mass1054.53
IUPAC Name(2S,4S)-2-amino-4-[4-[4-[[4-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]phenyl]diazenyl]anilino]-4-oxobutyl]pentanedioic acid
SMILESCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCC(=O)Nc1ccc(/N=N/c2ccc(NC(=O)CCCC(C[C@H](N)C(=O)O)C(=O)O)cc2)cc1
InChIInChI=1S/C49H78N6O19/c1-63-15-16-65-19-20-67-23-24-69-27-28-71-31-32-73-35-36-74-34-33-72-30-29-70-26-25-68-22-21-66-18-17-64-14-13-45(56)51-38-47(58)53-41-7-11-43(12-8-41)55-54-42-9-5-40(6-10-42)52-46(57)4-2-3-39(48(59)60)37-44(50)49(61)62/h5-12,39,44H,2-4,13-38,50H2,1H3,(H,51,56)(H,52,57)(H,53,58)(H,59,60)(H,61,62)/b55-54+/t39?,44-/m0/s1
InChIKeyCKGPOPXMIGDRRM-IMMXSGLESA-N
XLogP2.99
TPSA323.40 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds50
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001055.19
LogP ≤ 52.99
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze (2S,4S)-2-amino-4-[4-[4-[[4-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]phenyl]diazenyl]anilino]-4-oxobutyl]pentanedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-amino-4-[4-[4-[[4-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]phenyl]diazenyl]anilino]-4-oxobutyl]pentanedioic acid?
The IUPAC name of (2S,4S)-2-amino-4-[4-[4-[[4-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]phenyl]diazenyl]anilino]-4-oxobutyl]pentanedioic acid (CID 126713591) is (2S,4S)-2-amino-4-[4-[4-[[4-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]phenyl]diazenyl]anilino]-4-oxobutyl]pentanedioic acid.
What is the SMILES notation for (2S,4S)-2-amino-4-[4-[4-[[4-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]phenyl]diazenyl]anilino]-4-oxobutyl]pentanedioic acid?
The canonical SMILES for (2S,4S)-2-amino-4-[4-[4-[[4-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]phenyl]diazenyl]anilino]-4-oxobutyl]pentanedioic acid is COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCC(=O)Nc1ccc(/N=N/c2ccc(NC(=O)CCCC(C[C@H](N)C(=O)O)C(=O)O)cc2)cc1.
What is the InChIKey of (2S,4S)-2-amino-4-[4-[4-[[4-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]phenyl]diazenyl]anilino]-4-oxobutyl]pentanedioic acid?
The InChIKey is CKGPOPXMIGDRRM-IMMXSGLESA-N. The full InChI is InChI=1S/C49H78N6O19/c1-63-15-16-65-19-20-67-23-24-69-27-28-71-31-32-73-35-36-74-34-33-72-30-29-70-26-25-68-22-21-66-18-17-64-14-13-45(56)51-38-47(58)53-41-7-11-43(12-8-41)55-54-42-9-5-40(6-10-42)52-46(57)4-2-3-39(48(59)60)37-44(50)49(61)62/h5-12,39,44H,2-4,13-38,50H2,1H3,(H,51,56)(H,52,57)(H,53,58)(H,59,60)(H,61,62)/b55-54+/t39?,44-/m0/s1.
What are the key properties of (2S,4S)-2-amino-4-[4-[4-[[4-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]phenyl]diazenyl]anilino]-4-oxobutyl]pentanedioic acid?
(2S,4S)-2-amino-4-[4-[4-[[4-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]phenyl]diazenyl]anilino]-4-oxobutyl]pentanedioic acid has a molecular weight of 1055.19 g/mol, XLogP of 2.99, 50 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-amino-4-[4-[4-[[4-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]phenyl]diazenyl]anilino]-4-oxobutyl]pentanedioic acid is sourced from PubChem (CID 126713591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).