N-[1-amino-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[6-[2-[(2-methyl-3-oxobutan-2-yl)carbamoylamino]ethylamino]hexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxohexan-2-yl]dodecanamide

C66H124N8O20S — CID 159590631

IUPACN-[1-amino-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[6-[2-[(2-methyl-3-oxobutan-2-yl)carbamoylamino]ethylamino]hexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxohexan-2-yl]dodecanamide
SMILESCCCCCCCCCCCC(=O)NC(CCCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCN1C(=O)CC(SCCCCCCNCCNC(=O)NC(C)(C)C(C)=O)C1=O)C(N)=O
InChIInChI=1S/C66H124N8O20S/c1-5-6-7-8-9-10-11-12-15-21-61(78)72-57(63(67)80)20-16-18-25-69-60(77)23-30-83-32-34-85-36-38-87-40-42-89-44-46-91-48-50-93-52-53-94-51-49-92-47-45-90-43-41-88-39-37-86-35-33-84-31-28-70-59(76)22-29-74-62(79)55-58(64(74)81)95-54-19-14-13-17-24-68-26-27-71-65(82)73-66(3,4)56(2)75/h57-58,68H,5-55H2,1-4H3,(H2,67,80)(H,69,77)(H,70,76)(H,72,78)(H2,71,73,82)
InChIKeyFAUIYAPKLAOSJZ-UHFFFAOYSA-N
MW1381.82 g/mol
LogP3.94
Rot. Bonds72

About N-[1-amino-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[6-[2-[(2-methyl-3-oxobutan-2-yl)carbamoylamino]ethylamino]hexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxohexan-2-yl]dodecanamide

N-[1-amino-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[6-[2-[(2-methyl-3-oxobutan-2-yl)carbamoylamino]ethylamino]hexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxohexan-2-yl]dodecanamide (PubChem CID 159590631) has the molecular formula C66H124N8O20S and a molecular weight of 1381.82 g/mol. Its IUPAC name is N-[1-amino-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[6-[2-[(2-methyl-3-oxobutan-2-yl)carbamoylamino]ethylamino]hexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxohexan-2-yl]dodecanamide.

Molecular Properties

Compound NameN-[1-amino-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[6-[2-[(2-methyl-3-oxobutan-2-yl)carbamoylamino]ethylamino]hexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxohexan-2-yl]dodecanamide
PubChem CID159590631
Molecular FormulaC66H124N8O20S
Molecular Weight1381.82 g/mol
Exact Mass1380.87
IUPAC NameN-[1-amino-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[6-[2-[(2-methyl-3-oxobutan-2-yl)carbamoylamino]ethylamino]hexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxohexan-2-yl]dodecanamide
SMILESCCCCCCCCCCCC(=O)NC(CCCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCN1C(=O)CC(SCCCCCCNCCNC(=O)NC(C)(C)C(C)=O)C1=O)C(N)=O
InChIInChI=1S/C66H124N8O20S/c1-5-6-7-8-9-10-11-12-15-21-61(78)72-57(63(67)80)20-16-18-25-69-60(77)23-30-83-32-34-85-36-38-87-40-42-89-44-46-91-48-50-93-52-53-94-51-49-92-47-45-90-43-41-88-39-37-86-35-33-84-31-28-70-59(76)22-29-74-62(79)55-58(64(74)81)95-54-19-14-13-17-24-68-26-27-71-65(82)73-66(3,4)56(2)75/h57-58,68H,5-55H2,1-4H3,(H2,67,80)(H,69,77)(H,70,76)(H,72,78)(H2,71,73,82)
InChIKeyFAUIYAPKLAOSJZ-UHFFFAOYSA-N
XLogP3.94
TPSA348.76 Ų
H-Bond Donors7
H-Bond Acceptors22
Rotatable Bonds72
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001381.82
LogP ≤ 53.94
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze N-[1-amino-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[6-[2-[(2-methyl-3-oxobutan-2-yl)carbamoylamino]ethylamino]hexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxohexan-2-yl]dodecanamide with MolForge

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Launch Full Analysis

Related Compounds

N'-[2-[2-[2-[[4-[[1-amino-6-[3-[3-(4-iminopentylsulfanyl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethyl]-N-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]butanediamide;ethane
CID 144543534
5-[[(2S)-1-amino-6-[3-[3-(4-iminopentylsulfanyl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]-1-oxohexan-2-yl]amino]-N-[2-[2-[2-(tert-butylamino)ethoxy]ethoxy]ethyl]-5-methyl-4-oxohexanamide
CID 135291933
N,N'-dihexylheptanediamide;heptane;1-hexoxyhexane;[6-(hexylamino)-6-oxohexyl] N-hexylcarbamate;N-hexylheptanamide;N-hexylhexan-1-amine;hexyl N-hexylcarbamate;N-hexyl-6-(3-hexylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide;N-hexyl-7-oxotridecanamide;3-hexylsulfanyl-1-(6-oxododecyl)pyrrolidine-2,5-dione;6-oxododecyl N-hexylcarbamate;tridecan-7-one
CID 167677672
3-[2-[6-[2,5-dioxo-3-[3-oxo-3-(pentylamino)propyl]sulfanylpyrrolidin-1-yl]-4-oxohexoxy]ethoxy]-N-pentylpropanamide
CID 158910983
N-[1-amino-6-[3-[4-[4-[3-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)propanoylamino]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxypropanoylamino]-1-oxohexan-2-yl]dodecanamide
CID 155356353
6-[3-[3-(4-iminopentylsulfanyl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]-2-[[4-methyl-4-(methylsulfanylmethoxy)pentanoyl]amino]hexanamide
CID 144543533
N-[1-amino-1-oxo-6-[3-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]hexan-2-yl]dodecanamide
CID 87060981
2-[2-[6-(1-iodo-2,5-dioxopyrrolidin-3-yl)sulfanylhexylamino]ethylcarbamoylamino]-2-methylpropanamide
CID 88973703
2-acetamido-N-[1-amino-6-[3-[3-(3-amino-2-methyl-3-oxopropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-1-oxohexan-2-yl]-6-(propanoylamino)hexanamide
CID 70794476
6-(2,5-dioxo-3-propylsulfanylpyrrolidin-1-yl)-N-pentylhexanamide;molecular hydrogen
CID 144887232
3-[3-(2-aminoethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide
CID 89469249
N-(3-methylbutyl)-3-[3-(7-methyloctylsulfanyl)-2,5-dioxopyrrolidin-1-yl]propanamide
CID 139318601

Frequently Asked Questions

What is the IUPAC name of N-[1-amino-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[6-[2-[(2-methyl-3-oxobutan-2-yl)carbamoylamino]ethylamino]hexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxohexan-2-yl]dodecanamide?
The IUPAC name of N-[1-amino-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[6-[2-[(2-methyl-3-oxobutan-2-yl)carbamoylamino]ethylamino]hexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxohexan-2-yl]dodecanamide (CID 159590631) is N-[1-amino-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[6-[2-[(2-methyl-3-oxobutan-2-yl)carbamoylamino]ethylamino]hexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxohexan-2-yl]dodecanamide.
What is the SMILES notation for N-[1-amino-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[6-[2-[(2-methyl-3-oxobutan-2-yl)carbamoylamino]ethylamino]hexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxohexan-2-yl]dodecanamide?
The canonical SMILES for N-[1-amino-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[6-[2-[(2-methyl-3-oxobutan-2-yl)carbamoylamino]ethylamino]hexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxohexan-2-yl]dodecanamide is CCCCCCCCCCCC(=O)NC(CCCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCN1C(=O)CC(SCCCCCCNCCNC(=O)NC(C)(C)C(C)=O)C1=O)C(N)=O.
What is the InChIKey of N-[1-amino-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[6-[2-[(2-methyl-3-oxobutan-2-yl)carbamoylamino]ethylamino]hexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxohexan-2-yl]dodecanamide?
The InChIKey is FAUIYAPKLAOSJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H124N8O20S/c1-5-6-7-8-9-10-11-12-15-21-61(78)72-57(63(67)80)20-16-18-25-69-60(77)23-30-83-32-34-85-36-38-87-40-42-89-44-46-91-48-50-93-52-53-94-51-49-92-47-45-90-43-41-88-39-37-86-35-33-84-31-28-70-59(76)22-29-74-62(79)55-58(64(74)81)95-54-19-14-13-17-24-68-26-27-71-65(82)73-66(3,4)56(2)75/h57-58,68H,5-55H2,1-4H3,(H2,67,80)(H,69,77)(H,70,76)(H,72,78)(H2,71,73,82).
What are the key properties of N-[1-amino-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[6-[2-[(2-methyl-3-oxobutan-2-yl)carbamoylamino]ethylamino]hexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxohexan-2-yl]dodecanamide?
N-[1-amino-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[6-[2-[(2-methyl-3-oxobutan-2-yl)carbamoylamino]ethylamino]hexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxohexan-2-yl]dodecanamide has a molecular weight of 1381.82 g/mol, XLogP of 3.94, 72 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-amino-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[6-[2-[(2-methyl-3-oxobutan-2-yl)carbamoylamino]ethylamino]hexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxohexan-2-yl]dodecanamide is sourced from PubChem (CID 159590631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).