[(2-chlorophenyl)-(4-cyclooctylphenyl)-phenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-piperidin-1-ylbutanoate

C51H53ClN2O5 — CID 146562506

IUPAC[(2-chlorophenyl)-(4-cyclooctylphenyl)-phenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-piperidin-1-ylbutanoate
SMILESO=C(C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CCCCC1)OC(c1ccccc1)(c1ccc(C2CCCCCCC2)cc1)c1ccccc1Cl
InChIInChI=1S/C51H53ClN2O5/c52-46-27-15-14-26-45(46)51(38-20-8-4-9-21-38,39-30-28-37(29-31-39)36-18-6-2-1-3-7-19-36)59-48(55)34-47(49(56)54-32-16-5-17-33-54)53-50(57)58-35-44-42-24-12-10-22-40(42)41-23-11-13-25-43(41)44/h4,8-15,20-31,36,44,47H,1-3,5-7,16-19,32-35H2,(H,53,57)/t47-,51?/m0/s1
InChIKeyPLNIHZQVKAEVRS-YXUMVFQVSA-N
MW809.45 g/mol
LogP11.31
Rot. Bonds11

About [(2-chlorophenyl)-(4-cyclooctylphenyl)-phenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-piperidin-1-ylbutanoate

[(2-chlorophenyl)-(4-cyclooctylphenyl)-phenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-piperidin-1-ylbutanoate (PubChem CID 146562506) has the molecular formula C51H53ClN2O5 and a molecular weight of 809.45 g/mol. Its IUPAC name is [(2-chlorophenyl)-(4-cyclooctylphenyl)-phenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-piperidin-1-ylbutanoate.

Molecular Properties

Compound Name[(2-chlorophenyl)-(4-cyclooctylphenyl)-phenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-piperidin-1-ylbutanoate
PubChem CID146562506
Molecular FormulaC51H53ClN2O5
Molecular Weight809.45 g/mol
Exact Mass808.36
IUPAC Name[(2-chlorophenyl)-(4-cyclooctylphenyl)-phenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-piperidin-1-ylbutanoate
SMILESO=C(C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CCCCC1)OC(c1ccccc1)(c1ccc(C2CCCCCCC2)cc1)c1ccccc1Cl
InChIInChI=1S/C51H53ClN2O5/c52-46-27-15-14-26-45(46)51(38-20-8-4-9-21-38,39-30-28-37(29-31-39)36-18-6-2-1-3-7-19-36)59-48(55)34-47(49(56)54-32-16-5-17-33-54)53-50(57)58-35-44-42-24-12-10-22-40(42)41-23-11-13-25-43(41)44/h4,8-15,20-31,36,44,47H,1-3,5-7,16-19,32-35H2,(H,53,57)/t47-,51?/m0/s1
InChIKeyPLNIHZQVKAEVRS-YXUMVFQVSA-N
XLogP11.31
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.45
LogP ≤ 511.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2-chlorophenyl)-(4-cyclooctylphenyl)-phenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-piperidin-1-ylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2-chlorophenyl)-diphenylmethyl] 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-piperidin-1-ylbutanoate
CID 170161933
[(2-chlorophenyl)-(4-cyclododecylphenyl)-phenylmethyl] (3S)-4-(4-tert-butylpiperidin-1-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate
CID 155088493
[(2-chlorophenyl)-diphenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-pyrrolidin-1-ylbutanoate
CID 170341958
[(2-chlorophenyl)-diphenylmethyl] (3S)-4-(4-tert-butylpiperidin-1-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate
CID 175256760
[(2-chlorophenyl)-(4-cyclodecylphenyl)-phenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[methyl(octyl)amino]-4-oxobutanoate
CID 155088512
[(2-chlorophenyl)-(4-cyclononylphenyl)-phenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[methyl-(3-oxo-3-prop-2-enoxypropyl)amino]-4-oxobutanoate
CID 167030765
tert-butyl (3S)-4-[[(2R)-1-[(2-chlorophenyl)-(4-cycloheptylphenyl)-phenylmethoxy]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-oxobutanoate
CID 130425514
[(2-chlorophenyl)-(4-cyclononylphenyl)-phenylmethyl] (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 167139917
[(2-chlorophenyl)-(4-cyclooctylphenyl)-phenylmethyl] (3R)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoate
CID 167140772
tert-butyl (3S)-4-[[(2R)-1-[(2-chlorophenyl)-(4-cycloheptylphenyl)-phenylmethoxy]-3-[(4-methoxyphenyl)-diphenylmethyl]sulfanyl-1-oxopropan-2-yl]amino]-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-oxobutanoate
CID 129083121
3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-pyrrolidin-1-ylbutanoic acid
CID 156691470
[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-4-(dimethylamino)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate
CID 168737538

Frequently Asked Questions

What is the IUPAC name of [(2-chlorophenyl)-(4-cyclooctylphenyl)-phenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-piperidin-1-ylbutanoate?
The IUPAC name of [(2-chlorophenyl)-(4-cyclooctylphenyl)-phenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-piperidin-1-ylbutanoate (CID 146562506) is [(2-chlorophenyl)-(4-cyclooctylphenyl)-phenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-piperidin-1-ylbutanoate.
What is the SMILES notation for [(2-chlorophenyl)-(4-cyclooctylphenyl)-phenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-piperidin-1-ylbutanoate?
The canonical SMILES for [(2-chlorophenyl)-(4-cyclooctylphenyl)-phenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-piperidin-1-ylbutanoate is O=C(C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CCCCC1)OC(c1ccccc1)(c1ccc(C2CCCCCCC2)cc1)c1ccccc1Cl.
What is the InChIKey of [(2-chlorophenyl)-(4-cyclooctylphenyl)-phenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-piperidin-1-ylbutanoate?
The InChIKey is PLNIHZQVKAEVRS-YXUMVFQVSA-N. The full InChI is InChI=1S/C51H53ClN2O5/c52-46-27-15-14-26-45(46)51(38-20-8-4-9-21-38,39-30-28-37(29-31-39)36-18-6-2-1-3-7-19-36)59-48(55)34-47(49(56)54-32-16-5-17-33-54)53-50(57)58-35-44-42-24-12-10-22-40(42)41-23-11-13-25-43(41)44/h4,8-15,20-31,36,44,47H,1-3,5-7,16-19,32-35H2,(H,53,57)/t47-,51?/m0/s1.
What are the key properties of [(2-chlorophenyl)-(4-cyclooctylphenyl)-phenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-piperidin-1-ylbutanoate?
[(2-chlorophenyl)-(4-cyclooctylphenyl)-phenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-piperidin-1-ylbutanoate has a molecular weight of 809.45 g/mol, XLogP of 11.31, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-chlorophenyl)-(4-cyclooctylphenyl)-phenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-piperidin-1-ylbutanoate is sourced from PubChem (CID 146562506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).