6-[[4-[[2-(3,6-dimethyl-8-sulfopyren-1-yl)oxyacetyl]amino]-5-[2-[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]ethylamino]-5-oxopentanoyl]amino]hexanoic acid

C80H133N3O33S — CID 118698885

IUPAC6-[[4-[[2-(3,6-dimethyl-8-sulfopyren-1-yl)oxyacetyl]amino]-5-[2-[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]ethylamino]-5-oxopentanoyl]amino]hexanoic acid
SMILESCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)C(CCC(=O)NCCCCCC(=O)O)NC(=O)COc1cc(C)c2ccc3c(C)cc(S(=O)(=O)O)c4ccc1c2c34
InChIInChI=1S/C80H133N3O33S/c1-66-63-73(70-10-11-71-74(117(89,90)91)64-67(2)69-9-8-68(66)78(70)79(69)71)116-65-76(85)83-72(12-13-75(84)81-14-6-4-5-7-77(86)87)80(88)82-15-16-93-19-20-95-23-24-97-27-28-99-31-32-101-35-36-103-39-40-105-43-44-107-47-48-109-51-52-111-55-56-113-59-60-115-62-61-114-58-57-112-54-53-110-50-49-108-46-45-106-42-41-104-38-37-102-34-33-100-30-29-98-26-25-96-22-21-94-18-17-92-3/h8-11,63-64,72H,4-7,12-62,65H2,1-3H3,(H,81,84)(H,82,88)(H,83,85)(H,86,87)(H,89,90,91)
InChIKeyIIWHXUBLTIWSDC-UHFFFAOYSA-N
MW1697.00 g/mol
LogP4.00
Rot. Bonds87

About 6-[[4-[[2-(3,6-dimethyl-8-sulfopyren-1-yl)oxyacetyl]amino]-5-[2-[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]ethylamino]-5-oxopentanoyl]amino]hexanoic acid

6-[[4-[[2-(3,6-dimethyl-8-sulfopyren-1-yl)oxyacetyl]amino]-5-[2-[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]ethylamino]-5-oxopentanoyl]amino]hexanoic acid (PubChem CID 118698885) has the molecular formula C80H133N3O33S and a molecular weight of 1697.00 g/mol. Its IUPAC name is 6-[[4-[[2-(3,6-dimethyl-8-sulfopyren-1-yl)oxyacetyl]amino]-5-[2-[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]ethylamino]-5-oxopentanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[4-[[2-(3,6-dimethyl-8-sulfopyren-1-yl)oxyacetyl]amino]-5-[2-[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]ethylamino]-5-oxopentanoyl]amino]hexanoic acid
PubChem CID118698885
Molecular FormulaC80H133N3O33S
Molecular Weight1697.00 g/mol
Exact Mass1695.85
IUPAC Name6-[[4-[[2-(3,6-dimethyl-8-sulfopyren-1-yl)oxyacetyl]amino]-5-[2-[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]ethylamino]-5-oxopentanoyl]amino]hexanoic acid
SMILESCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)C(CCC(=O)NCCCCCC(=O)O)NC(=O)COc1cc(C)c2ccc3c(C)cc(S(=O)(=O)O)c4ccc1c2c34
InChIInChI=1S/C80H133N3O33S/c1-66-63-73(70-10-11-71-74(117(89,90)91)64-67(2)69-9-8-68(66)78(70)79(69)71)116-65-76(85)83-72(12-13-75(84)81-14-6-4-5-7-77(86)87)80(88)82-15-16-93-19-20-95-23-24-97-27-28-99-31-32-101-35-36-103-39-40-105-43-44-107-47-48-109-51-52-111-55-56-113-59-60-115-62-61-114-58-57-112-54-53-110-50-49-108-46-45-106-42-41-104-38-37-102-34-33-100-30-29-98-26-25-96-22-21-94-18-17-92-3/h8-11,63-64,72H,4-7,12-62,65H2,1-3H3,(H,81,84)(H,82,88)(H,83,85)(H,86,87)(H,89,90,91)
InChIKeyIIWHXUBLTIWSDC-UHFFFAOYSA-N
XLogP4.00
TPSA409.72 Ų
H-Bond Donors5
H-Bond Acceptors31
Rotatable Bonds87
Heavy Atoms117
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001697.00
LogP ≤ 54.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 6-[[4-[[2-(3,6-dimethyl-8-sulfopyren-1-yl)oxyacetyl]amino]-5-[2-[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]ethylamino]-5-oxopentanoyl]amino]hexanoic acid with MolForge

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Related Compounds

18-[[(2S)-4-carboxy-1-oxo-1-(propylamino)butan-2-yl]amino]-18-oxooctadecanoic acid;2-[2-[2-[[2-(2-methoxyethoxy)acetyl]amino]ethoxy]ethoxy]-N-[(5S)-5-methyl-6-oxoheptyl]acetamide
CID 158898054
11-[[2-[2-[2-[[(2S)-3-carboxy-2-[(2-ethoxyacetyl)amino]propanoyl]amino]ethoxy]ethoxy]acetyl]amino]undecanoic acid
CID 171747730
(2S)-2-(hexanoylamino)-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-N'-[4-(propanoylamino)butyl]pentanediamide
CID 174198375
18-[[4-[2-[2-[2-[2-[2-[2-[[(1S)-4-[[4-(butylamino)-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 139387423
20-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[[(5S)-5-carboxyhexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-20-oxoicosanoic acid
CID 138545383
14-[[4-[2-[2-[2-[2-[2-[2-(butylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-14-oxotetradecanoic acid
CID 123378010
20-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-20-oxoicosanoic acid
CID 175629394
18-[[4-[2-[2-[2-[(1-carboxy-4-oxopentan-3-yl)amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 139387522
18-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[[(1S)-1-carboxy-4-[[(5R)-6-methoxy-5-(methylamino)-6-oxohexyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 171750582
12-[[4-[[4-[2-[2-[2-[2-[2-[2-[5-[(2-bromoacetyl)amino]pentylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-12-oxododecanoic acid
CID 138718825
14-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[[1-carboxy-4-[[(1S)-1-carboxy-4-oxopentyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-14-oxotetradecanoic acid
CID 139387449
8-[[1-carboxy-4-[2-[2-[2-[2-[2-[2-[[1-carboxy-4-[(1-carboxy-4-oxopentyl)amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-8-oxooctanoic acid
CID 123650826

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[[2-(3,6-dimethyl-8-sulfopyren-1-yl)oxyacetyl]amino]-5-[2-[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]ethylamino]-5-oxopentanoyl]amino]hexanoic acid?
The IUPAC name of 6-[[4-[[2-(3,6-dimethyl-8-sulfopyren-1-yl)oxyacetyl]amino]-5-[2-[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]ethylamino]-5-oxopentanoyl]amino]hexanoic acid (CID 118698885) is 6-[[4-[[2-(3,6-dimethyl-8-sulfopyren-1-yl)oxyacetyl]amino]-5-[2-[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]ethylamino]-5-oxopentanoyl]amino]hexanoic acid.
What is the SMILES notation for 6-[[4-[[2-(3,6-dimethyl-8-sulfopyren-1-yl)oxyacetyl]amino]-5-[2-[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]ethylamino]-5-oxopentanoyl]amino]hexanoic acid?
The canonical SMILES for 6-[[4-[[2-(3,6-dimethyl-8-sulfopyren-1-yl)oxyacetyl]amino]-5-[2-[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]ethylamino]-5-oxopentanoyl]amino]hexanoic acid is COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)C(CCC(=O)NCCCCCC(=O)O)NC(=O)COc1cc(C)c2ccc3c(C)cc(S(=O)(=O)O)c4ccc1c2c34.
What is the InChIKey of 6-[[4-[[2-(3,6-dimethyl-8-sulfopyren-1-yl)oxyacetyl]amino]-5-[2-[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]ethylamino]-5-oxopentanoyl]amino]hexanoic acid?
The InChIKey is IIWHXUBLTIWSDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H133N3O33S/c1-66-63-73(70-10-11-71-74(117(89,90)91)64-67(2)69-9-8-68(66)78(70)79(69)71)116-65-76(85)83-72(12-13-75(84)81-14-6-4-5-7-77(86)87)80(88)82-15-16-93-19-20-95-23-24-97-27-28-99-31-32-101-35-36-103-39-40-105-43-44-107-47-48-109-51-52-111-55-56-113-59-60-115-62-61-114-58-57-112-54-53-110-50-49-108-46-45-106-42-41-104-38-37-102-34-33-100-30-29-98-26-25-96-22-21-94-18-17-92-3/h8-11,63-64,72H,4-7,12-62,65H2,1-3H3,(H,81,84)(H,82,88)(H,83,85)(H,86,87)(H,89,90,91).
What are the key properties of 6-[[4-[[2-(3,6-dimethyl-8-sulfopyren-1-yl)oxyacetyl]amino]-5-[2-[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]ethylamino]-5-oxopentanoyl]amino]hexanoic acid?
6-[[4-[[2-(3,6-dimethyl-8-sulfopyren-1-yl)oxyacetyl]amino]-5-[2-[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]ethylamino]-5-oxopentanoyl]amino]hexanoic acid has a molecular weight of 1697.00 g/mol, XLogP of 4.00, 87 rotatable bonds, 5 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[[2-(3,6-dimethyl-8-sulfopyren-1-yl)oxyacetyl]amino]-5-[2-[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]ethylamino]-5-oxopentanoyl]amino]hexanoic acid is sourced from PubChem (CID 118698885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).