methyl (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,5-dioxo-5-(tritylamino)pentanoate

C40H34N2O6 — CID 101255450

IUPACmethyl (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,5-dioxo-5-(tritylamino)pentanoate
SMILESCOC(=O)C(=O)[C@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C40H34N2O6/c1-47-38(45)37(44)35(41-39(46)48-26-34-32-23-13-11-21-30(32)31-22-12-14-24-33(31)34)25-36(43)42-40(27-15-5-2-6-16-27,28-17-7-3-8-18-28)29-19-9-4-10-20-29/h2-24,34-35H,25-26H2,1H3,(H,41,46)(H,42,43)/t35-/m0/s1
InChIKeyHBJIOQVQNYHNHD-DHUJRADRSA-N
MW638.72 g/mol
LogP6.13
Rot. Bonds11

About methyl (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,5-dioxo-5-(tritylamino)pentanoate

methyl (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,5-dioxo-5-(tritylamino)pentanoate (PubChem CID 101255450) has the molecular formula C40H34N2O6 and a molecular weight of 638.72 g/mol. Its IUPAC name is methyl (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,5-dioxo-5-(tritylamino)pentanoate.

Molecular Properties

Compound Namemethyl (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,5-dioxo-5-(tritylamino)pentanoate
PubChem CID101255450
Molecular FormulaC40H34N2O6
Molecular Weight638.72 g/mol
Exact Mass638.24
IUPAC Namemethyl (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,5-dioxo-5-(tritylamino)pentanoate
SMILESCOC(=O)C(=O)[C@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C40H34N2O6/c1-47-38(45)37(44)35(41-39(46)48-26-34-32-23-13-11-21-30(32)31-22-12-14-24-33(31)34)25-36(43)42-40(27-15-5-2-6-16-27,28-17-7-3-8-18-28)29-19-9-4-10-20-29/h2-24,34-35H,25-26H2,1H3,(H,41,46)(H,42,43)/t35-/m0/s1
InChIKeyHBJIOQVQNYHNHD-DHUJRADRSA-N
XLogP6.13
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.72
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoic acid
CID 3536635
(2,3,4,5,6-pentafluorophenyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoate
CID 15138257
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)-4-oxo-4-(tritylamino)butanoyl]amino]acetate
CID 175747669
(2S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-4-oxo-4-(tritylamino)butanoic acid
CID 176519040
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
9H-fluoren-9-ylmethyl N-[(2S)-1-fluoro-1,5-dioxo-5-(tritylamino)pentan-2-yl]carbamate
CID 10438746
11-[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]oxyundecanoic acid
CID 101393139
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-oxo-7-(tritylamino)heptanoic acid
CID 163335637
2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-(tritylamino)pentanoyl]amino]-2-methylpropanoic acid
CID 175957409
(2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-oxo-4-(tritylamino)butanoic acid
CID 23231891

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,5-dioxo-5-(tritylamino)pentanoate?
The IUPAC name of methyl (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,5-dioxo-5-(tritylamino)pentanoate (CID 101255450) is methyl (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,5-dioxo-5-(tritylamino)pentanoate.
What is the SMILES notation for methyl (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,5-dioxo-5-(tritylamino)pentanoate?
The canonical SMILES for methyl (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,5-dioxo-5-(tritylamino)pentanoate is COC(=O)C(=O)[C@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of methyl (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,5-dioxo-5-(tritylamino)pentanoate?
The InChIKey is HBJIOQVQNYHNHD-DHUJRADRSA-N. The full InChI is InChI=1S/C40H34N2O6/c1-47-38(45)37(44)35(41-39(46)48-26-34-32-23-13-11-21-30(32)31-22-12-14-24-33(31)34)25-36(43)42-40(27-15-5-2-6-16-27,28-17-7-3-8-18-28)29-19-9-4-10-20-29/h2-24,34-35H,25-26H2,1H3,(H,41,46)(H,42,43)/t35-/m0/s1.
What are the key properties of methyl (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,5-dioxo-5-(tritylamino)pentanoate?
methyl (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,5-dioxo-5-(tritylamino)pentanoate has a molecular weight of 638.72 g/mol, XLogP of 6.13, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,5-dioxo-5-(tritylamino)pentanoate is sourced from PubChem (CID 101255450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).