5-[bis(6-tritylsulfanylhexyl)amino]-5-oxopentanoic acid

C55H61NO3S2 — CID 118906869

IUPAC5-[bis(6-tritylsulfanylhexyl)amino]-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)N(CCCCCCSC(c1ccccc1)(c1ccccc1)c1ccccc1)CCCCCCSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C55H61NO3S2/c57-52(40-27-41-53(58)59)56(42-23-1-3-25-44-60-54(46-28-11-5-12-29-46,47-30-13-6-14-31-47)48-32-15-7-16-33-48)43-24-2-4-26-45-61-55(49-34-17-8-18-35-49,50-36-19-9-20-37-50)51-38-21-10-22-39-51/h5-22,28-39H,1-4,23-27,40-45H2,(H,58,59)
InChIKeyUSVCKURRQVJHCY-UHFFFAOYSA-N
MW848.23 g/mol
LogP13.64
Rot. Bonds26

About 5-[bis(6-tritylsulfanylhexyl)amino]-5-oxopentanoic acid

5-[bis(6-tritylsulfanylhexyl)amino]-5-oxopentanoic acid (PubChem CID 118906869) has the molecular formula C55H61NO3S2 and a molecular weight of 848.23 g/mol. Its IUPAC name is 5-[bis(6-tritylsulfanylhexyl)amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[bis(6-tritylsulfanylhexyl)amino]-5-oxopentanoic acid
PubChem CID118906869
Molecular FormulaC55H61NO3S2
Molecular Weight848.23 g/mol
Exact Mass847.41
IUPAC Name5-[bis(6-tritylsulfanylhexyl)amino]-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)N(CCCCCCSC(c1ccccc1)(c1ccccc1)c1ccccc1)CCCCCCSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C55H61NO3S2/c57-52(40-27-41-53(58)59)56(42-23-1-3-25-44-60-54(46-28-11-5-12-29-46,47-30-13-6-14-31-47)48-32-15-7-16-33-48)43-24-2-4-26-45-61-55(49-34-17-8-18-35-49,50-36-19-9-20-37-50)51-38-21-10-22-39-51/h5-22,28-39H,1-4,23-27,40-45H2,(H,58,59)
InChIKeyUSVCKURRQVJHCY-UHFFFAOYSA-N
XLogP13.64
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500848.23
LogP ≤ 513.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

1-hydroxy-6-tritylsulfanylhexan-2-one
CID 59179865
6-[2-benzylsulfanylethyl(propanoyl)amino]hexanoic acid
CID 58275037
5-tritylsulfanylpentan-1-amine
CID 71533766
[5-[bis(6-tritylsulfanylhexyl)amino]-1-[4-[ethyl(propyl)carbamoyl]oxyphenyl]-5-oxopentyl] (2,3,4,5,6-pentafluorophenyl) carbonate
CID 87074460
2-hydroxy-6-tritylsulfanylhexanoic acid
CID 156778472
9-[2-aminoethyl(methyl)amino]-1-tritylsulfanylnonan-4-one
CID 58166020
1,13-bis(tritylsulfanyl)tridecan-7-amine
CID 138687409
ethane-1,1,1-triamine;N-[3-oxo-8-sulfanyl-1,1-bis(6-sulfanylhexanoylamino)octyl]-6-sulfanylhexanamide;N-[3-oxo-8-tritylsulfanyl-1,1-bis(6-tritylsulfanylhexanoylamino)octyl]-6-tritylsulfanylhexanamide;6-tritylsulfanylhexanoic acid
CID 159470895
6-benzylsulfanyl-8-tritylsulfanyloctanoic acid
CID 172760003
5-[hexadecyl(2-hydroxyethyl)amino]-5-oxopentanoic acid
CID 4249271
5-[dodecyl(2-hydroxyethyl)amino]-5-oxopentanoic acid
CID 3327621
5-[ethyl(2-phenylethyl)amino]-5-oxopentanoic acid
CID 54875421

Frequently Asked Questions

What is the IUPAC name of 5-[bis(6-tritylsulfanylhexyl)amino]-5-oxopentanoic acid?
The IUPAC name of 5-[bis(6-tritylsulfanylhexyl)amino]-5-oxopentanoic acid (CID 118906869) is 5-[bis(6-tritylsulfanylhexyl)amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[bis(6-tritylsulfanylhexyl)amino]-5-oxopentanoic acid?
The canonical SMILES for 5-[bis(6-tritylsulfanylhexyl)amino]-5-oxopentanoic acid is O=C(O)CCCC(=O)N(CCCCCCSC(c1ccccc1)(c1ccccc1)c1ccccc1)CCCCCCSC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 5-[bis(6-tritylsulfanylhexyl)amino]-5-oxopentanoic acid?
The InChIKey is USVCKURRQVJHCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H61NO3S2/c57-52(40-27-41-53(58)59)56(42-23-1-3-25-44-60-54(46-28-11-5-12-29-46,47-30-13-6-14-31-47)48-32-15-7-16-33-48)43-24-2-4-26-45-61-55(49-34-17-8-18-35-49,50-36-19-9-20-37-50)51-38-21-10-22-39-51/h5-22,28-39H,1-4,23-27,40-45H2,(H,58,59).
What are the key properties of 5-[bis(6-tritylsulfanylhexyl)amino]-5-oxopentanoic acid?
5-[bis(6-tritylsulfanylhexyl)amino]-5-oxopentanoic acid has a molecular weight of 848.23 g/mol, XLogP of 13.64, 26 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bis(6-tritylsulfanylhexyl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 118906869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).