bis[[1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)triazol-4-yl]methyl] (2S)-2-(octylcarbamoylamino)butanedioate

C31H36F18N8O5 — CID 89276355

IUPACbis[[1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)triazol-4-yl]methyl] (2S)-2-(octylcarbamoylamino)butanedioate
SMILESCCCCCCCCNC(=O)N[C@@H](CC(=O)OCc1cn(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nn1)C(=O)OCc1cn(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nn1
InChIInChI=1S/C31H36F18N8O5/c1-2-3-4-5-6-7-10-50-23(60)51-20(22(59)62-17-19-15-57(55-53-19)12-9-25(34,35)27(38,39)29(42,43)31(47,48)49)13-21(58)61-16-18-14-56(54-52-18)11-8-24(32,33)26(36,37)28(40,41)30(44,45)46/h14-15,20H,2-13,16-17H2,1H3,(H2,50,51,60)/t20-/m0/s1
InChIKeyYPOGPHNHJQPGHI-FQEVSTJZSA-N
MW942.64 g/mol
LogP7.79
Rot. Bonds25

About bis[[1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)triazol-4-yl]methyl] (2S)-2-(octylcarbamoylamino)butanedioate

bis[[1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)triazol-4-yl]methyl] (2S)-2-(octylcarbamoylamino)butanedioate (PubChem CID 89276355) has the molecular formula C31H36F18N8O5 and a molecular weight of 942.64 g/mol. Its IUPAC name is bis[[1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)triazol-4-yl]methyl] (2S)-2-(octylcarbamoylamino)butanedioate.

Molecular Properties

Compound Namebis[[1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)triazol-4-yl]methyl] (2S)-2-(octylcarbamoylamino)butanedioate
PubChem CID89276355
Molecular FormulaC31H36F18N8O5
Molecular Weight942.64 g/mol
Exact Mass942.25
IUPAC Namebis[[1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)triazol-4-yl]methyl] (2S)-2-(octylcarbamoylamino)butanedioate
SMILESCCCCCCCCNC(=O)N[C@@H](CC(=O)OCc1cn(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nn1)C(=O)OCc1cn(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nn1
InChIInChI=1S/C31H36F18N8O5/c1-2-3-4-5-6-7-10-50-23(60)51-20(22(59)62-17-19-15-57(55-53-19)12-9-25(34,35)27(38,39)29(42,43)31(47,48)49)13-21(58)61-16-18-14-56(54-52-18)11-8-24(32,33)26(36,37)28(40,41)30(44,45)46/h14-15,20H,2-13,16-17H2,1H3,(H2,50,51,60)/t20-/m0/s1
InChIKeyYPOGPHNHJQPGHI-FQEVSTJZSA-N
XLogP7.79
TPSA155.15 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds25
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500942.64
LogP ≤ 57.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze bis[[1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)triazol-4-yl]methyl] (2S)-2-(octylcarbamoylamino)butanedioate 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

1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-4-[[1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)triazol-4-yl]methoxymethyl]triazole
CID 132582699
ethane;1-methyl-3-[6-(4-pentyltriazol-1-yl)hexyl]urea
CID 170621416
(1-butyltriazol-4-yl)methyl 5-[2-(2-methoxyethoxy)ethylamino]-4-methyl-5-oxopentanoate
CID 162217817
benzyl (2S)-2-(decylcarbamoylamino)-4-methylpentanoate
CID 91350723
1-O-ethyl 4-O-octadecyl 2-(3-trimethoxysilylpropylcarbamoylamino)butanedioate
CID 176610353
2-amino-3-(1-decyltriazol-4-yl)propanoic acid
CID 116735123
2,2,3,3,4,4,4-heptafluorobutyl N-nonylcarbamate
CID 88898193
2-amino-3-(1-pentyltriazol-4-yl)propanoic acid
CID 91449127
N-[3-[4-(aminomethyl)triazol-1-yl]propyl]pentanamide
CID 167455307
3-(1-dodecyltriazol-4-yl)propanamide
CID 138710438
[4-methyl-2,6-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanylmethyl)phenyl] N-hexylcarbamate
CID 89024581
4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(1-pentyltriazol-4-yl)methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butan-2-one
CID 138737681

Frequently Asked Questions

What is the IUPAC name of bis[[1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)triazol-4-yl]methyl] (2S)-2-(octylcarbamoylamino)butanedioate?
The IUPAC name of bis[[1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)triazol-4-yl]methyl] (2S)-2-(octylcarbamoylamino)butanedioate (CID 89276355) is bis[[1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)triazol-4-yl]methyl] (2S)-2-(octylcarbamoylamino)butanedioate.
What is the SMILES notation for bis[[1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)triazol-4-yl]methyl] (2S)-2-(octylcarbamoylamino)butanedioate?
The canonical SMILES for bis[[1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)triazol-4-yl]methyl] (2S)-2-(octylcarbamoylamino)butanedioate is CCCCCCCCNC(=O)N[C@@H](CC(=O)OCc1cn(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nn1)C(=O)OCc1cn(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nn1.
What is the InChIKey of bis[[1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)triazol-4-yl]methyl] (2S)-2-(octylcarbamoylamino)butanedioate?
The InChIKey is YPOGPHNHJQPGHI-FQEVSTJZSA-N. The full InChI is InChI=1S/C31H36F18N8O5/c1-2-3-4-5-6-7-10-50-23(60)51-20(22(59)62-17-19-15-57(55-53-19)12-9-25(34,35)27(38,39)29(42,43)31(47,48)49)13-21(58)61-16-18-14-56(54-52-18)11-8-24(32,33)26(36,37)28(40,41)30(44,45)46/h14-15,20H,2-13,16-17H2,1H3,(H2,50,51,60)/t20-/m0/s1.
What are the key properties of bis[[1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)triazol-4-yl]methyl] (2S)-2-(octylcarbamoylamino)butanedioate?
bis[[1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)triazol-4-yl]methyl] (2S)-2-(octylcarbamoylamino)butanedioate has a molecular weight of 942.64 g/mol, XLogP of 7.79, 25 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis[[1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)triazol-4-yl]methyl] (2S)-2-(octylcarbamoylamino)butanedioate is sourced from PubChem (CID 89276355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).