trityl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoyl]amino]acetate

C59H49N3O6 — CID 175747669

IUPACtrityl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoyl]amino]acetate
SMILESO=C(C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCC(=O)OC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C59H49N3O6/c63-54(62-58(42-23-7-1-8-24-42,43-25-9-2-10-26-43)44-27-11-3-12-28-44)39-53(61-57(66)67-41-52-50-37-21-19-35-48(50)49-36-20-22-38-51(49)52)56(65)60-40-55(64)68-59(45-29-13-4-14-30-45,46-31-15-5-16-32-46)47-33-17-6-18-34-47/h1-38,52-53H,39-41H2,(H,60,65)(H,61,66)(H,62,63)/t53-/m0/s1
InChIKeyCXYLSCAYYATEPD-DTSDQNDWSA-N
MW896.06 g/mol
LogP10.04
Rot. Bonds16

About trityl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoyl]amino]acetate

trityl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoyl]amino]acetate (PubChem CID 175747669) has the molecular formula C59H49N3O6 and a molecular weight of 896.06 g/mol. Its IUPAC name is trityl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoyl]amino]acetate.

Molecular Properties

Compound Nametrityl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoyl]amino]acetate
PubChem CID175747669
Molecular FormulaC59H49N3O6
Molecular Weight896.06 g/mol
Exact Mass895.36
IUPAC Nametrityl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoyl]amino]acetate
SMILESO=C(C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCC(=O)OC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C59H49N3O6/c63-54(62-58(42-23-7-1-8-24-42,43-25-9-2-10-26-43)44-27-11-3-12-28-44)39-53(61-57(66)67-41-52-50-37-21-19-35-48(50)49-36-20-22-38-51(49)52)56(65)60-40-55(64)68-59(45-29-13-4-14-30-45,46-31-15-5-16-32-46)47-33-17-6-18-34-47/h1-38,52-53H,39-41H2,(H,60,65)(H,61,66)(H,62,63)/t53-/m0/s1
InChIKeyCXYLSCAYYATEPD-DTSDQNDWSA-N
XLogP10.04
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500896.06
LogP ≤ 510.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze trityl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoyl]amino]acetate with MolForge

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Related Compounds

2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoic acid
CID 3536635
2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-(tritylamino)pentanoyl]amino]acetic acid
CID 175647881
6-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoyl]amino]hexanoic acid
CID 101393129
trityl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]acetate
CID 175747686
(2S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-4-oxo-4-(tritylamino)butanoic acid
CID 176519040
methyl (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,5-dioxo-5-(tritylamino)pentanoate
CID 101255450
11-[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]oxyundecanoic acid
CID 101393139
(2,3,4,5,6-pentafluorophenyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoate
CID 15138257
9H-fluoren-9-ylmethyl N-[(2S)-1-fluoro-1,5-dioxo-5-(tritylamino)pentan-2-yl]carbamate
CID 10438746
2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoyl]-methylamino]ethylcarbamic acid
CID 146381788
9H-fluoren-9-ylmethyl N-[(2S)-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamate
CID 53230057
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-oxo-7-(tritylamino)heptanoic acid
CID 163335637

Frequently Asked Questions

What is the IUPAC name of trityl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoyl]amino]acetate?
The IUPAC name of trityl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoyl]amino]acetate (CID 175747669) is trityl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoyl]amino]acetate.
What is the SMILES notation for trityl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoyl]amino]acetate?
The canonical SMILES for trityl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoyl]amino]acetate is O=C(C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCC(=O)OC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of trityl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoyl]amino]acetate?
The InChIKey is CXYLSCAYYATEPD-DTSDQNDWSA-N. The full InChI is InChI=1S/C59H49N3O6/c63-54(62-58(42-23-7-1-8-24-42,43-25-9-2-10-26-43)44-27-11-3-12-28-44)39-53(61-57(66)67-41-52-50-37-21-19-35-48(50)49-36-20-22-38-51(49)52)56(65)60-40-55(64)68-59(45-29-13-4-14-30-45,46-31-15-5-16-32-46)47-33-17-6-18-34-47/h1-38,52-53H,39-41H2,(H,60,65)(H,61,66)(H,62,63)/t53-/m0/s1.
What are the key properties of trityl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoyl]amino]acetate?
trityl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoyl]amino]acetate has a molecular weight of 896.06 g/mol, XLogP of 10.04, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trityl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoyl]amino]acetate is sourced from PubChem (CID 175747669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).