9H-fluoren-9-ylmethyl N-[(2S)-1-(cyclohexylmethylamino)-1-oxo-3-(1-tritylimidazol-4-yl)propan-2-yl]carbamate

C47H46N4O3 — CID 50941954

IUPAC9H-fluoren-9-ylmethyl N-[(2S)-1-(cyclohexylmethylamino)-1-oxo-3-(1-tritylimidazol-4-yl)propan-2-yl]carbamate
SMILESO=C(N[C@@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C(=O)NCC1CCCCC1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C47H46N4O3/c52-45(48-30-34-17-5-1-6-18-34)44(50-46(53)54-32-43-41-27-15-13-25-39(41)40-26-14-16-28-42(40)43)29-38-31-51(33-49-38)47(35-19-7-2-8-20-35,36-21-9-3-10-22-36)37-23-11-4-12-24-37/h2-4,7-16,19-28,31,33-34,43-44H,1,5-6,17-18,29-30,32H2,(H,48,52)(H,50,53)/t44-/m0/s1
InChIKeyQEZKVZDJJAXMMC-SJARJILFSA-N
MW714.91 g/mol
LogP8.87
Rot. Bonds12

About 9H-fluoren-9-ylmethyl N-[(2S)-1-(cyclohexylmethylamino)-1-oxo-3-(1-tritylimidazol-4-yl)propan-2-yl]carbamate

9H-fluoren-9-ylmethyl N-[(2S)-1-(cyclohexylmethylamino)-1-oxo-3-(1-tritylimidazol-4-yl)propan-2-yl]carbamate (PubChem CID 50941954) has the molecular formula C47H46N4O3 and a molecular weight of 714.91 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(2S)-1-(cyclohexylmethylamino)-1-oxo-3-(1-tritylimidazol-4-yl)propan-2-yl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[(2S)-1-(cyclohexylmethylamino)-1-oxo-3-(1-tritylimidazol-4-yl)propan-2-yl]carbamate
PubChem CID50941954
Molecular FormulaC47H46N4O3
Molecular Weight714.91 g/mol
Exact Mass714.36
IUPAC Name9H-fluoren-9-ylmethyl N-[(2S)-1-(cyclohexylmethylamino)-1-oxo-3-(1-tritylimidazol-4-yl)propan-2-yl]carbamate
SMILESO=C(N[C@@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C(=O)NCC1CCCCC1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C47H46N4O3/c52-45(48-30-34-17-5-1-6-18-34)44(50-46(53)54-32-43-41-27-15-13-25-39(41)40-26-14-16-28-42(40)43)29-38-31-51(33-49-38)47(35-19-7-2-8-20-35,36-21-9-3-10-22-36)37-23-11-4-12-24-37/h2-4,7-16,19-28,31,33-34,43-44H,1,5-6,17-18,29-30,32H2,(H,48,52)(H,50,53)/t44-/m0/s1
InChIKeyQEZKVZDJJAXMMC-SJARJILFSA-N
XLogP8.87
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.91
LogP ≤ 58.87
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

(2S)-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-3-(1-trityl(1,3-15N2)imidazol-4-yl)propanoic acid
CID 71309336
(2S)-1-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 146680013
(2S)-2-amino-N-(cyclohexylmethyl)-3-(1-tritylimidazol-4-yl)propanamide
CID 50942333
3-[1-[(2-chlorophenyl)-diphenylmethyl]imidazol-4-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 75627314
[[4-(methylcarbamoyl)phenyl]-diphenylmethyl] (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)propanoate
CID 51341491
(2S)-2-[[(2S)-1-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)propanoyl]amino]propan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
CID 101241931
(2S,3R)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)propanoyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 16663514
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-(1-tritylimidazol-4-yl)propanoic acid
CID 172529180
9H-fluoren-9-ylmethoxycarbonyl (2S)-2-amino-3-(1-tritylimidazol-4-yl)propanoate
CID 54301529
9H-fluoren-9-ylmethyl N-[(2R)-1-(cyclohexylamino)-1-oxo-3-tritylsulfanylpropan-2-yl]carbamate
CID 118626870
3-[benzyl(formyl)amino]-N-(cyclohexylmethyl)-2-oxo-4-(1-tritylimidazol-4-yl)butanamide
CID 134349199
acetic acid;3-cyclohexyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 131675536

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-1-(cyclohexylmethylamino)-1-oxo-3-(1-tritylimidazol-4-yl)propan-2-yl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-1-(cyclohexylmethylamino)-1-oxo-3-(1-tritylimidazol-4-yl)propan-2-yl]carbamate (CID 50941954) is 9H-fluoren-9-ylmethyl N-[(2S)-1-(cyclohexylmethylamino)-1-oxo-3-(1-tritylimidazol-4-yl)propan-2-yl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(2S)-1-(cyclohexylmethylamino)-1-oxo-3-(1-tritylimidazol-4-yl)propan-2-yl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(2S)-1-(cyclohexylmethylamino)-1-oxo-3-(1-tritylimidazol-4-yl)propan-2-yl]carbamate is O=C(N[C@@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C(=O)NCC1CCCCC1)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(2S)-1-(cyclohexylmethylamino)-1-oxo-3-(1-tritylimidazol-4-yl)propan-2-yl]carbamate?
The InChIKey is QEZKVZDJJAXMMC-SJARJILFSA-N. The full InChI is InChI=1S/C47H46N4O3/c52-45(48-30-34-17-5-1-6-18-34)44(50-46(53)54-32-43-41-27-15-13-25-39(41)40-26-14-16-28-42(40)43)29-38-31-51(33-49-38)47(35-19-7-2-8-20-35,36-21-9-3-10-22-36)37-23-11-4-12-24-37/h2-4,7-16,19-28,31,33-34,43-44H,1,5-6,17-18,29-30,32H2,(H,48,52)(H,50,53)/t44-/m0/s1.
What are the key properties of 9H-fluoren-9-ylmethyl N-[(2S)-1-(cyclohexylmethylamino)-1-oxo-3-(1-tritylimidazol-4-yl)propan-2-yl]carbamate?
9H-fluoren-9-ylmethyl N-[(2S)-1-(cyclohexylmethylamino)-1-oxo-3-(1-tritylimidazol-4-yl)propan-2-yl]carbamate has a molecular weight of 714.91 g/mol, XLogP of 8.87, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[(2S)-1-(cyclohexylmethylamino)-1-oxo-3-(1-tritylimidazol-4-yl)propan-2-yl]carbamate is sourced from PubChem (CID 50941954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).