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

C42H40N2O5 — CID 51341573

IUPAC[[4-(methylcarbamoyl)phenyl]-diphenylmethyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoate
SMILESCNC(=O)c1ccc(C(OC(=O)[C@H](CC(C)C)NC(=O)OCC2c3ccccc3-c3ccccc32)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C42H40N2O5/c1-28(2)26-38(44-41(47)48-27-37-35-20-12-10-18-33(35)34-19-11-13-21-36(34)37)40(46)49-42(30-14-6-4-7-15-30,31-16-8-5-9-17-31)32-24-22-29(23-25-32)39(45)43-3/h4-25,28,37-38H,26-27H2,1-3H3,(H,43,45)(H,44,47)/t38-/m0/s1
InChIKeyNLNNWEGNJBOJSO-LHEWISCISA-N
MW652.79 g/mol
LogP7.83
Rot. Bonds11

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

[[4-(methylcarbamoyl)phenyl]-diphenylmethyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoate (PubChem CID 51341573) has the molecular formula C42H40N2O5 and a molecular weight of 652.79 g/mol. Its IUPAC name is [[4-(methylcarbamoyl)phenyl]-diphenylmethyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoate.

Molecular Properties

Compound Name[[4-(methylcarbamoyl)phenyl]-diphenylmethyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoate
PubChem CID51341573
Molecular FormulaC42H40N2O5
Molecular Weight652.79 g/mol
Exact Mass652.29
IUPAC Name[[4-(methylcarbamoyl)phenyl]-diphenylmethyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoate
SMILESCNC(=O)c1ccc(C(OC(=O)[C@H](CC(C)C)NC(=O)OCC2c3ccccc3-c3ccccc32)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C42H40N2O5/c1-28(2)26-38(44-41(47)48-27-37-35-20-12-10-18-33(35)34-19-11-13-21-36(34)37)40(46)49-42(30-14-6-4-7-15-30,31-16-8-5-9-17-31)32-24-22-29(23-25-32)39(45)43-3/h4-25,28,37-38H,26-27H2,1-3H3,(H,43,45)(H,44,47)/t38-/m0/s1
InChIKeyNLNNWEGNJBOJSO-LHEWISCISA-N
XLogP7.83
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.79
LogP ≤ 57.83
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] (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 51341432
[[4-(methylcarbamoyl)phenyl]-diphenylmethyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate
CID 51341584
[[4-(methylcarbamoyl)phenyl]-diphenylmethyl] (2R)-3-(acetamidomethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 51341565
[[4-(methylcarbamoyl)phenyl]-diphenylmethyl] (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)propanoate
CID 51341491
tert-butyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoate;hydrochloride
CID 171782409
9H-fluoren-9-ylmethyl N-[(2R)-1-chloro-4-methyl-1-oxopentan-2-yl]carbamate
CID 56777281
(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]-hydroxyamino]-3,3-dimethyl-2-propan-2-ylbutanoic acid
CID 118536535
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-trityloxybutanoic acid
CID 53394879
octadecyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoate
CID 11342467
[(2-chlorophenyl)-diphenylmethyl] (2R)-3-(tert-butyldisulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 102507999
(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-trityloxypropanoyl]-methylamino]-4-methylpentanoic acid
CID 11636178
methyl (2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-[(4-methoxyphenyl)-diphenylmethyl]sulfanylpropanoate
CID 101057472

Frequently Asked Questions

What is the IUPAC name of [[4-(methylcarbamoyl)phenyl]-diphenylmethyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoate?
The IUPAC name of [[4-(methylcarbamoyl)phenyl]-diphenylmethyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoate (CID 51341573) is [[4-(methylcarbamoyl)phenyl]-diphenylmethyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoate.
What is the SMILES notation for [[4-(methylcarbamoyl)phenyl]-diphenylmethyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoate?
The canonical SMILES for [[4-(methylcarbamoyl)phenyl]-diphenylmethyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoate is CNC(=O)c1ccc(C(OC(=O)[C@H](CC(C)C)NC(=O)OCC2c3ccccc3-c3ccccc32)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [[4-(methylcarbamoyl)phenyl]-diphenylmethyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoate?
The InChIKey is NLNNWEGNJBOJSO-LHEWISCISA-N. The full InChI is InChI=1S/C42H40N2O5/c1-28(2)26-38(44-41(47)48-27-37-35-20-12-10-18-33(35)34-19-11-13-21-36(34)37)40(46)49-42(30-14-6-4-7-15-30,31-16-8-5-9-17-31)32-24-22-29(23-25-32)39(45)43-3/h4-25,28,37-38H,26-27H2,1-3H3,(H,43,45)(H,44,47)/t38-/m0/s1.
What are the key properties of [[4-(methylcarbamoyl)phenyl]-diphenylmethyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoate?
[[4-(methylcarbamoyl)phenyl]-diphenylmethyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoate has a molecular weight of 652.79 g/mol, XLogP of 7.83, 11 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)-4-methylpentanoate is sourced from PubChem (CID 51341573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).