3-[1-[(2-chlorophenyl)-diphenylmethyl]imidazol-4-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

C40H32ClN3O4 — CID 75627314

IUPAC3-[1-[(2-chlorophenyl)-diphenylmethyl]imidazol-4-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESO=C(NC(Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2Cl)cn1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C40H32ClN3O4/c41-36-22-12-11-21-35(36)40(27-13-3-1-4-14-27,28-15-5-2-6-16-28)44-24-29(42-26-44)23-37(38(45)46)43-39(47)48-25-34-32-19-9-7-17-30(32)31-18-8-10-20-33(31)34/h1-22,24,26,34,37H,23,25H2,(H,43,47)(H,45,46)
InChIKeySYGADBVEKBWUKO-UHFFFAOYSA-N
MW654.17 g/mol
LogP7.91
Rot. Bonds10

About 3-[1-[(2-chlorophenyl)-diphenylmethyl]imidazol-4-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

3-[1-[(2-chlorophenyl)-diphenylmethyl]imidazol-4-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (PubChem CID 75627314) has the molecular formula C40H32ClN3O4 and a molecular weight of 654.17 g/mol. Its IUPAC name is 3-[1-[(2-chlorophenyl)-diphenylmethyl]imidazol-4-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name3-[1-[(2-chlorophenyl)-diphenylmethyl]imidazol-4-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
PubChem CID75627314
Molecular FormulaC40H32ClN3O4
Molecular Weight654.17 g/mol
Exact Mass653.21
IUPAC Name3-[1-[(2-chlorophenyl)-diphenylmethyl]imidazol-4-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESO=C(NC(Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2Cl)cn1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C40H32ClN3O4/c41-36-22-12-11-21-35(36)40(27-13-3-1-4-14-27,28-15-5-2-6-16-28)44-24-29(42-26-44)23-37(38(45)46)43-39(47)48-25-34-32-19-9-7-17-30(32)31-18-8-10-20-33(31)34/h1-22,24,26,34,37H,23,25H2,(H,43,47)(H,45,46)
InChIKeySYGADBVEKBWUKO-UHFFFAOYSA-N
XLogP7.91
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.17
LogP ≤ 57.91
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
9H-fluoren-9-ylmethyl N-[(2S)-1-(cyclohexylmethylamino)-1-oxo-3-(1-tritylimidazol-4-yl)propan-2-yl]carbamate
CID 50941954
(2S)-1-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 146680013
[[4-(methylcarbamoyl)phenyl]-diphenylmethyl] (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)propanoate
CID 51341491
(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
potassium (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[prop-2-ynoxy(sulfido)phosphoryl]imidazol-4-yl]propanoic acid
CID 162457727
(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)-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
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-octoxycarbonylimidazol-4-yl)propanoic acid
CID 155291755
3-(2,3-dichlorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103666314
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-phenyltriazol-4-yl)propanoic acid
CID 68760719

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2-chlorophenyl)-diphenylmethyl]imidazol-4-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The IUPAC name of 3-[1-[(2-chlorophenyl)-diphenylmethyl]imidazol-4-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (CID 75627314) is 3-[1-[(2-chlorophenyl)-diphenylmethyl]imidazol-4-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for 3-[1-[(2-chlorophenyl)-diphenylmethyl]imidazol-4-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for 3-[1-[(2-chlorophenyl)-diphenylmethyl]imidazol-4-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is O=C(NC(Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2Cl)cn1)C(=O)O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 3-[1-[(2-chlorophenyl)-diphenylmethyl]imidazol-4-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The InChIKey is SYGADBVEKBWUKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H32ClN3O4/c41-36-22-12-11-21-35(36)40(27-13-3-1-4-14-27,28-15-5-2-6-16-28)44-24-29(42-26-44)23-37(38(45)46)43-39(47)48-25-34-32-19-9-7-17-30(32)31-18-8-10-20-33(31)34/h1-22,24,26,34,37H,23,25H2,(H,43,47)(H,45,46).
What are the key properties of 3-[1-[(2-chlorophenyl)-diphenylmethyl]imidazol-4-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
3-[1-[(2-chlorophenyl)-diphenylmethyl]imidazol-4-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid has a molecular weight of 654.17 g/mol, XLogP of 7.91, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2-chlorophenyl)-diphenylmethyl]imidazol-4-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 75627314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).