2-[[4-[[[2-oxo-2-(2-tritylsulfanylethylamino)ethyl]-(2-tritylsulfanylethyl)amino]methyl]benzoyl]amino]pentanedioic acid

C57H55N3O6S2 — CID 72545824

IUPAC2-[[4-[[[2-oxo-2-(2-tritylsulfanylethylamino)ethyl]-(2-tritylsulfanylethyl)amino]methyl]benzoyl]amino]pentanedioic acid
SMILESO=C(O)CCC(NC(=O)c1ccc(CN(CCSC(c2ccccc2)(c2ccccc2)c2ccccc2)CC(=O)NCCSC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C57H55N3O6S2/c61-52(58-37-39-67-56(45-19-7-1-8-20-45,46-21-9-2-10-22-46)47-23-11-3-12-24-47)42-60(41-43-31-33-44(34-32-43)54(64)59-51(55(65)66)35-36-53(62)63)38-40-68-57(48-25-13-4-14-26-48,49-27-15-5-16-28-49)50-29-17-6-18-30-50/h1-34,51H,35-42H2,(H,58,61)(H,59,64)(H,62,63)(H,65,66)
InChIKeyUENFQOCWZFYMGV-UHFFFAOYSA-N
MW942.22 g/mol
LogP10.10
Rot. Bonds24

About 2-[[4-[[[2-oxo-2-(2-tritylsulfanylethylamino)ethyl]-(2-tritylsulfanylethyl)amino]methyl]benzoyl]amino]pentanedioic acid

2-[[4-[[[2-oxo-2-(2-tritylsulfanylethylamino)ethyl]-(2-tritylsulfanylethyl)amino]methyl]benzoyl]amino]pentanedioic acid (PubChem CID 72545824) has the molecular formula C57H55N3O6S2 and a molecular weight of 942.22 g/mol. Its IUPAC name is 2-[[4-[[[2-oxo-2-(2-tritylsulfanylethylamino)ethyl]-(2-tritylsulfanylethyl)amino]methyl]benzoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[4-[[[2-oxo-2-(2-tritylsulfanylethylamino)ethyl]-(2-tritylsulfanylethyl)amino]methyl]benzoyl]amino]pentanedioic acid
PubChem CID72545824
Molecular FormulaC57H55N3O6S2
Molecular Weight942.22 g/mol
Exact Mass941.35
IUPAC Name2-[[4-[[[2-oxo-2-(2-tritylsulfanylethylamino)ethyl]-(2-tritylsulfanylethyl)amino]methyl]benzoyl]amino]pentanedioic acid
SMILESO=C(O)CCC(NC(=O)c1ccc(CN(CCSC(c2ccccc2)(c2ccccc2)c2ccccc2)CC(=O)NCCSC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C57H55N3O6S2/c61-52(58-37-39-67-56(45-19-7-1-8-20-45,46-21-9-2-10-22-46)47-23-11-3-12-24-47)42-60(41-43-31-33-44(34-32-43)54(64)59-51(55(65)66)35-36-53(62)63)38-40-68-57(48-25-13-4-14-26-48,49-27-15-5-16-28-49)50-29-17-6-18-30-50/h1-34,51H,35-42H2,(H,58,61)(H,59,64)(H,62,63)(H,65,66)
InChIKeyUENFQOCWZFYMGV-UHFFFAOYSA-N
XLogP10.10
TPSA136.04 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500942.22
LogP ≤ 510.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[4-[[[2-oxo-2-(2-tritylsulfanylethylamino)ethyl]-(2-tritylsulfanylethyl)amino]methyl]benzoyl]amino]pentanedioic acid with MolForge

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Related Compounds

Abt-839
CID 447312
(2S)-2-{[4-({[(2S)-1-cyclohexyl-3-(ethylsulfanyl)propan-2-yl]amino}methyl)-2-(2-methylphenyl)phenyl]formamido}-4-(methylsulfanyl)butanoic acid
CID 10721546
(2R)-3-(Benzylsulfanyl)-2-({[(4-methylphenyl)methyl] [(4 phenylphenyl)carbonyl] carbamoyl}amino) propanoic acid
CID 24968271
(2S)-2-[[4-[[[(2S)-1-cyclohexyl-3-cyclohexylsulfanylpropan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 10555729
(2S)-2-[[4-[[[(2S)-1-cyclohexyl-3-phenylsulfanylpropan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 10579545
H-Cpa-Gly-Gly-Phe-Met-OH
CID 11250396
(2S)-2-[[4-[[[(2S)-1-tert-butylsulfanyl-3-cyclohexylpropan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 10579202
lithium (2S)-2-[[4-[[benzoyl(2-cyclohexylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 23702110
(R)-2-((R)-2-Benzoylamino-propionylsulfanyl)-3-biphenyl-4-yl-propionic acid
CID 9845740
(2R)-3-benzylsulfanyl-2-[[(4-methylphenyl)methyl-(3-phenylbenzoyl)carbamoyl]amino]propanoic acid
CID 59746308
(2R)-2-[(2R)-2-[(2-benzamidoacetyl)amino]propanoyl]sulfanyl-3-(4-phenylphenyl)propanoic acid
CID 10300069
Bz(4-F)-Phe-Met-Glu-OH
CID 57401898

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[[2-oxo-2-(2-tritylsulfanylethylamino)ethyl]-(2-tritylsulfanylethyl)amino]methyl]benzoyl]amino]pentanedioic acid?
The IUPAC name of 2-[[4-[[[2-oxo-2-(2-tritylsulfanylethylamino)ethyl]-(2-tritylsulfanylethyl)amino]methyl]benzoyl]amino]pentanedioic acid (CID 72545824) is 2-[[4-[[[2-oxo-2-(2-tritylsulfanylethylamino)ethyl]-(2-tritylsulfanylethyl)amino]methyl]benzoyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[4-[[[2-oxo-2-(2-tritylsulfanylethylamino)ethyl]-(2-tritylsulfanylethyl)amino]methyl]benzoyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[4-[[[2-oxo-2-(2-tritylsulfanylethylamino)ethyl]-(2-tritylsulfanylethyl)amino]methyl]benzoyl]amino]pentanedioic acid is O=C(O)CCC(NC(=O)c1ccc(CN(CCSC(c2ccccc2)(c2ccccc2)c2ccccc2)CC(=O)NCCSC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1)C(=O)O.
What is the InChIKey of 2-[[4-[[[2-oxo-2-(2-tritylsulfanylethylamino)ethyl]-(2-tritylsulfanylethyl)amino]methyl]benzoyl]amino]pentanedioic acid?
The InChIKey is UENFQOCWZFYMGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H55N3O6S2/c61-52(58-37-39-67-56(45-19-7-1-8-20-45,46-21-9-2-10-22-46)47-23-11-3-12-24-47)42-60(41-43-31-33-44(34-32-43)54(64)59-51(55(65)66)35-36-53(62)63)38-40-68-57(48-25-13-4-14-26-48,49-27-15-5-16-28-49)50-29-17-6-18-30-50/h1-34,51H,35-42H2,(H,58,61)(H,59,64)(H,62,63)(H,65,66).
What are the key properties of 2-[[4-[[[2-oxo-2-(2-tritylsulfanylethylamino)ethyl]-(2-tritylsulfanylethyl)amino]methyl]benzoyl]amino]pentanedioic acid?
2-[[4-[[[2-oxo-2-(2-tritylsulfanylethylamino)ethyl]-(2-tritylsulfanylethyl)amino]methyl]benzoyl]amino]pentanedioic acid has a molecular weight of 942.22 g/mol, XLogP of 10.10, 24 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[[2-oxo-2-(2-tritylsulfanylethylamino)ethyl]-(2-tritylsulfanylethyl)amino]methyl]benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 72545824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).