tert-butyl N-[2-[[(2R,5R)-5-(butylamino)-4-oxo-6-tritylsulfanyl-2-(tritylsulfanylmethyl)hexanoyl]amino]ethyl]-N-methylcarbamate

C57H65N3O4S2 — CID 167626826

IUPACtert-butyl N-[2-[[(2R,5R)-5-(butylamino)-4-oxo-6-tritylsulfanyl-2-(tritylsulfanylmethyl)hexanoyl]amino]ethyl]-N-methylcarbamate
SMILESCCCCN[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)C[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)NCCN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C57H65N3O4S2/c1-6-7-38-58-51(43-66-57(48-32-20-11-21-33-48,49-34-22-12-23-35-49)50-36-24-13-25-37-50)52(61)41-44(53(62)59-39-40-60(5)54(63)64-55(2,3)4)42-65-56(45-26-14-8-15-27-45,46-28-16-9-17-29-46)47-30-18-10-19-31-47/h8-37,44,51,58H,6-7,38-43H2,1-5H3,(H,59,62)/t44-,51-/m0/s1
InChIKeyDSUZAIHMWMSWQK-JZXIEBOPSA-N
MW920.30 g/mol
LogP11.75
Rot. Bonds23

About tert-butyl N-[2-[[(2R,5R)-5-(butylamino)-4-oxo-6-tritylsulfanyl-2-(tritylsulfanylmethyl)hexanoyl]amino]ethyl]-N-methylcarbamate

tert-butyl N-[2-[[(2R,5R)-5-(butylamino)-4-oxo-6-tritylsulfanyl-2-(tritylsulfanylmethyl)hexanoyl]amino]ethyl]-N-methylcarbamate (PubChem CID 167626826) has the molecular formula C57H65N3O4S2 and a molecular weight of 920.30 g/mol. Its IUPAC name is tert-butyl N-[2-[[(2R,5R)-5-(butylamino)-4-oxo-6-tritylsulfanyl-2-(tritylsulfanylmethyl)hexanoyl]amino]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[(2R,5R)-5-(butylamino)-4-oxo-6-tritylsulfanyl-2-(tritylsulfanylmethyl)hexanoyl]amino]ethyl]-N-methylcarbamate
PubChem CID167626826
Molecular FormulaC57H65N3O4S2
Molecular Weight920.30 g/mol
Exact Mass919.44
IUPAC Nametert-butyl N-[2-[[(2R,5R)-5-(butylamino)-4-oxo-6-tritylsulfanyl-2-(tritylsulfanylmethyl)hexanoyl]amino]ethyl]-N-methylcarbamate
SMILESCCCCN[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)C[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)NCCN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C57H65N3O4S2/c1-6-7-38-58-51(43-66-57(48-32-20-11-21-33-48,49-34-22-12-23-35-49)50-36-24-13-25-37-50)52(61)41-44(53(62)59-39-40-60(5)54(63)64-55(2,3)4)42-65-56(45-26-14-8-15-27-45,46-28-16-9-17-29-46)47-30-18-10-19-31-47/h8-37,44,51,58H,6-7,38-43H2,1-5H3,(H,59,62)/t44-,51-/m0/s1
InChIKeyDSUZAIHMWMSWQK-JZXIEBOPSA-N
XLogP11.75
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500920.30
LogP ≤ 511.75
H-Bond Donors ≤ 52
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'}

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Related Compounds

tert-butyl N-methyl-N-[2-[(2-methyl-3-phenylsulfanylpropanoyl)amino]ethyl]carbamate
CID 86935295
tert-butyl N-[(5R)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-6-tritylsulfanylhexyl]-N-methylcarbamate
CID 167540455
tert-butyl N-[(2R)-1-[[(2S)-1-[2-(dimethylamino)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamate
CID 11614460
7-O-tert-butyl 1-O-ethyl (2R,5S)-5-amino-4-oxo-2-(tritylsulfanylmethyl)heptanedioate
CID 158821781
tert-butyl N-methyl-N-[2-[[(2R)-4-oxo-2-(4-phenylbutanoylamino)-4-(tritylamino)butanoyl]amino]ethyl]carbamate
CID 159820187
2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylamino]butanoic acid
CID 107242134
4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butyl-triphenylphosphanium
CID 131737009
4-O-tert-butyl 1-O-methyl (2S)-2-[[(2R,5S)-5-amino-8-[(2-methylpropan-2-yl)oxy]-4,8-dioxo-2-(tritylsulfanylmethyl)octanoyl]amino]butanedioate
CID 58468545
7-O-tert-butyl 1-O-ethyl (2R,5S)-5-[[(2S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-oxo-2-(tritylsulfanylmethyl)heptanedioate
CID 158821783
dichloromethane;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoic acid
CID 174509557
tert-butyl N-[3-[1-(2-hydroxyphenyl)propylamino]propyl]-N-methylcarbamate
CID 104924777
tert-butyl N-[2-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]ethyl]-N-methylcarbamate
CID 146381764

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[(2R,5R)-5-(butylamino)-4-oxo-6-tritylsulfanyl-2-(tritylsulfanylmethyl)hexanoyl]amino]ethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[[(2R,5R)-5-(butylamino)-4-oxo-6-tritylsulfanyl-2-(tritylsulfanylmethyl)hexanoyl]amino]ethyl]-N-methylcarbamate (CID 167626826) is tert-butyl N-[2-[[(2R,5R)-5-(butylamino)-4-oxo-6-tritylsulfanyl-2-(tritylsulfanylmethyl)hexanoyl]amino]ethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[[(2R,5R)-5-(butylamino)-4-oxo-6-tritylsulfanyl-2-(tritylsulfanylmethyl)hexanoyl]amino]ethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[[(2R,5R)-5-(butylamino)-4-oxo-6-tritylsulfanyl-2-(tritylsulfanylmethyl)hexanoyl]amino]ethyl]-N-methylcarbamate is CCCCN[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)C[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)NCCN(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[[(2R,5R)-5-(butylamino)-4-oxo-6-tritylsulfanyl-2-(tritylsulfanylmethyl)hexanoyl]amino]ethyl]-N-methylcarbamate?
The InChIKey is DSUZAIHMWMSWQK-JZXIEBOPSA-N. The full InChI is InChI=1S/C57H65N3O4S2/c1-6-7-38-58-51(43-66-57(48-32-20-11-21-33-48,49-34-22-12-23-35-49)50-36-24-13-25-37-50)52(61)41-44(53(62)59-39-40-60(5)54(63)64-55(2,3)4)42-65-56(45-26-14-8-15-27-45,46-28-16-9-17-29-46)47-30-18-10-19-31-47/h8-37,44,51,58H,6-7,38-43H2,1-5H3,(H,59,62)/t44-,51-/m0/s1.
What are the key properties of tert-butyl N-[2-[[(2R,5R)-5-(butylamino)-4-oxo-6-tritylsulfanyl-2-(tritylsulfanylmethyl)hexanoyl]amino]ethyl]-N-methylcarbamate?
tert-butyl N-[2-[[(2R,5R)-5-(butylamino)-4-oxo-6-tritylsulfanyl-2-(tritylsulfanylmethyl)hexanoyl]amino]ethyl]-N-methylcarbamate has a molecular weight of 920.30 g/mol, XLogP of 11.75, 23 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[(2R,5R)-5-(butylamino)-4-oxo-6-tritylsulfanyl-2-(tritylsulfanylmethyl)hexanoyl]amino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 167626826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).