[[4-(methylcarbamoyl)phenyl]-diphenylmethyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate

C41H38N2O5 — CID 51341584

IUPAC[[4-(methylcarbamoyl)phenyl]-diphenylmethyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate
SMILESCNC(=O)c1ccc(C(OC(=O)[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(C)C)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C41H38N2O5/c1-27(2)37(43-40(46)47-26-36-34-20-12-10-18-32(34)33-19-11-13-21-35(33)36)39(45)48-41(29-14-6-4-7-15-29,30-16-8-5-9-17-30)31-24-22-28(23-25-31)38(44)42-3/h4-25,27,36-37H,26H2,1-3H3,(H,42,44)(H,43,46)/t37-/m0/s1
InChIKeyVUSUFJYMIZQIHW-QNGWXLTQSA-N
MW638.76 g/mol
LogP7.44
Rot. Bonds10

About [[4-(methylcarbamoyl)phenyl]-diphenylmethyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate

[[4-(methylcarbamoyl)phenyl]-diphenylmethyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate (PubChem CID 51341584) has the molecular formula C41H38N2O5 and a molecular weight of 638.76 g/mol. Its IUPAC name is [[4-(methylcarbamoyl)phenyl]-diphenylmethyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate.

Molecular Properties

Compound Name[[4-(methylcarbamoyl)phenyl]-diphenylmethyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate
PubChem CID51341584
Molecular FormulaC41H38N2O5
Molecular Weight638.76 g/mol
Exact Mass638.28
IUPAC Name[[4-(methylcarbamoyl)phenyl]-diphenylmethyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate
SMILESCNC(=O)c1ccc(C(OC(=O)[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(C)C)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C41H38N2O5/c1-27(2)37(43-40(46)47-26-36-34-20-12-10-18-32(34)33-19-11-13-21-35(33)36)39(45)48-41(29-14-6-4-7-15-29,30-16-8-5-9-17-30)31-24-22-28(23-25-31)38(44)42-3/h4-25,27,36-37H,26H2,1-3H3,(H,42,44)(H,43,46)/t37-/m0/s1
InChIKeyVUSUFJYMIZQIHW-QNGWXLTQSA-N
XLogP7.44
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.76
LogP ≤ 57.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[[4-(methylcarbamoyl)phenyl]-diphenylmethyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoate
CID 51341573
[[4-(methylcarbamoyl)phenyl]-diphenylmethyl] (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 51341432
[[4-(methylcarbamoyl)phenyl]-diphenylmethyl] (2R)-3-(acetamidomethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 51341565
methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate
CID 23541145
2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-3-methylbutanoic acid
CID 138112851
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-trityloxybutanoic acid
CID 53394879
[[4-(methylcarbamoyl)phenyl]-diphenylmethyl] (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)propanoate
CID 51341491
2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxypropanoic acid
CID 23387354
9H-fluoren-9-ylmethyl N-[(2S)-1-fluoro-3-methyl-1-oxobutan-2-yl]carbamate
CID 14777674
9H-fluoren-9-ylmethyl N-(1-anilino-3-methyl-1-oxobutan-2-yl)carbamate
CID 14440771
tert-butyl (2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxybutanoate
CID 11773868
4-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxybutanoic acid
CID 23387371

Frequently Asked Questions

What is the IUPAC name of [[4-(methylcarbamoyl)phenyl]-diphenylmethyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate?
The IUPAC name of [[4-(methylcarbamoyl)phenyl]-diphenylmethyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate (CID 51341584) is [[4-(methylcarbamoyl)phenyl]-diphenylmethyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate.
What is the SMILES notation for [[4-(methylcarbamoyl)phenyl]-diphenylmethyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate?
The canonical SMILES for [[4-(methylcarbamoyl)phenyl]-diphenylmethyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate is CNC(=O)c1ccc(C(OC(=O)[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(C)C)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [[4-(methylcarbamoyl)phenyl]-diphenylmethyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate?
The InChIKey is VUSUFJYMIZQIHW-QNGWXLTQSA-N. The full InChI is InChI=1S/C41H38N2O5/c1-27(2)37(43-40(46)47-26-36-34-20-12-10-18-32(34)33-19-11-13-21-35(33)36)39(45)48-41(29-14-6-4-7-15-29,30-16-8-5-9-17-30)31-24-22-28(23-25-31)38(44)42-3/h4-25,27,36-37H,26H2,1-3H3,(H,42,44)(H,43,46)/t37-/m0/s1.
What are the key properties of [[4-(methylcarbamoyl)phenyl]-diphenylmethyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate?
[[4-(methylcarbamoyl)phenyl]-diphenylmethyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate has a molecular weight of 638.76 g/mol, XLogP of 7.44, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-(methylcarbamoyl)phenyl]-diphenylmethyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate is sourced from PubChem (CID 51341584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).