[(2-chlorophenyl)-(4-cyclododecylphenyl)-phenylmethyl] (3S)-4-(4-tert-butylpiperidin-1-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate

C59H69ClN2O5 — CID 155088493

IUPAC[(2-chlorophenyl)-(4-cyclododecylphenyl)-phenylmethyl] (3S)-4-(4-tert-butylpiperidin-1-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate
SMILESCC(C)(C)C1CCN(C(=O)[C@H](CC(=O)OC(c2ccccc2)(c2ccc(C3CCCCCCCCCCC3)cc2)c2ccccc2Cl)NC(=O)OCC2c3ccccc3-c3ccccc32)CC1
InChIInChI=1S/C59H69ClN2O5/c1-58(2,3)44-36-38-62(39-37-44)56(64)54(61-57(65)66-41-51-49-28-18-16-26-47(49)48-27-17-19-29-50(48)51)40-55(63)67-59(45-24-14-11-15-25-45,52-30-20-21-31-53(52)60)46-34-32-43(33-35-46)42-22-12-9-7-5-4-6-8-10-13-23-42/h11,14-21,24-35,42,44,51,54H,4-10,12-13,22-23,36-41H2,1-3H3,(H,61,65)/t54-,59?/m0/s1
InChIKeyAMUXATAXEXFIGR-IMNAOECGSA-N
MW921.66 g/mol
LogP14.15
Rot. Bonds11

About [(2-chlorophenyl)-(4-cyclododecylphenyl)-phenylmethyl] (3S)-4-(4-tert-butylpiperidin-1-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate

[(2-chlorophenyl)-(4-cyclododecylphenyl)-phenylmethyl] (3S)-4-(4-tert-butylpiperidin-1-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate (PubChem CID 155088493) has the molecular formula C59H69ClN2O5 and a molecular weight of 921.66 g/mol. Its IUPAC name is [(2-chlorophenyl)-(4-cyclododecylphenyl)-phenylmethyl] (3S)-4-(4-tert-butylpiperidin-1-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate.

Molecular Properties

Compound Name[(2-chlorophenyl)-(4-cyclododecylphenyl)-phenylmethyl] (3S)-4-(4-tert-butylpiperidin-1-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate
PubChem CID155088493
Molecular FormulaC59H69ClN2O5
Molecular Weight921.66 g/mol
Exact Mass920.49
IUPAC Name[(2-chlorophenyl)-(4-cyclododecylphenyl)-phenylmethyl] (3S)-4-(4-tert-butylpiperidin-1-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate
SMILESCC(C)(C)C1CCN(C(=O)[C@H](CC(=O)OC(c2ccccc2)(c2ccc(C3CCCCCCCCCCC3)cc2)c2ccccc2Cl)NC(=O)OCC2c3ccccc3-c3ccccc32)CC1
InChIInChI=1S/C59H69ClN2O5/c1-58(2,3)44-36-38-62(39-37-44)56(64)54(61-57(65)66-41-51-49-28-18-16-26-47(49)48-27-17-19-29-50(48)51)40-55(63)67-59(45-24-14-11-15-25-45,52-30-20-21-31-53(52)60)46-34-32-43(33-35-46)42-22-12-9-7-5-4-6-8-10-13-23-42/h11,14-21,24-35,42,44,51,54H,4-10,12-13,22-23,36-41H2,1-3H3,(H,61,65)/t54-,59?/m0/s1
InChIKeyAMUXATAXEXFIGR-IMNAOECGSA-N
XLogP14.15
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500921.66
LogP ≤ 514.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2-chlorophenyl)-(4-cyclooctylphenyl)-phenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-piperidin-1-ylbutanoate
CID 146562506
[(2-chlorophenyl)-diphenylmethyl] (3S)-4-(4-tert-butylpiperidin-1-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate
CID 175256760
[(2-chlorophenyl)-diphenylmethyl] 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-piperidin-1-ylbutanoate
CID 170161933
[(2-chlorophenyl)-diphenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-pyrrolidin-1-ylbutanoate
CID 170341958
[(2-chlorophenyl)-(4-cyclodecylphenyl)-phenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[methyl(octyl)amino]-4-oxobutanoate
CID 155088512
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] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[methyl-(3-oxo-3-prop-2-enoxypropyl)amino]-4-oxobutanoate
CID 167030765
[(2-chlorophenyl)-(4-cyclononylphenyl)-phenylmethyl] (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 167139917
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
[(2-chlorophenyl)-(4-cyclooctylphenyl)-phenylmethyl] (3R)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoate
CID 167140772
tert-butyl (3S)-4-(4-tert-butylpiperidin-1-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate;4-tert-butylpiperidine;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 161414616
[(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-cyclododecylphenyl)-phenylmethyl] (3S)-4-(4-tert-butylpiperidin-1-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate?
The IUPAC name of [(2-chlorophenyl)-(4-cyclododecylphenyl)-phenylmethyl] (3S)-4-(4-tert-butylpiperidin-1-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate (CID 155088493) is [(2-chlorophenyl)-(4-cyclododecylphenyl)-phenylmethyl] (3S)-4-(4-tert-butylpiperidin-1-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate.
What is the SMILES notation for [(2-chlorophenyl)-(4-cyclododecylphenyl)-phenylmethyl] (3S)-4-(4-tert-butylpiperidin-1-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate?
The canonical SMILES for [(2-chlorophenyl)-(4-cyclododecylphenyl)-phenylmethyl] (3S)-4-(4-tert-butylpiperidin-1-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate is CC(C)(C)C1CCN(C(=O)[C@H](CC(=O)OC(c2ccccc2)(c2ccc(C3CCCCCCCCCCC3)cc2)c2ccccc2Cl)NC(=O)OCC2c3ccccc3-c3ccccc32)CC1.
What is the InChIKey of [(2-chlorophenyl)-(4-cyclododecylphenyl)-phenylmethyl] (3S)-4-(4-tert-butylpiperidin-1-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate?
The InChIKey is AMUXATAXEXFIGR-IMNAOECGSA-N. The full InChI is InChI=1S/C59H69ClN2O5/c1-58(2,3)44-36-38-62(39-37-44)56(64)54(61-57(65)66-41-51-49-28-18-16-26-47(49)48-27-17-19-29-50(48)51)40-55(63)67-59(45-24-14-11-15-25-45,52-30-20-21-31-53(52)60)46-34-32-43(33-35-46)42-22-12-9-7-5-4-6-8-10-13-23-42/h11,14-21,24-35,42,44,51,54H,4-10,12-13,22-23,36-41H2,1-3H3,(H,61,65)/t54-,59?/m0/s1.
What are the key properties of [(2-chlorophenyl)-(4-cyclododecylphenyl)-phenylmethyl] (3S)-4-(4-tert-butylpiperidin-1-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate?
[(2-chlorophenyl)-(4-cyclododecylphenyl)-phenylmethyl] (3S)-4-(4-tert-butylpiperidin-1-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate has a molecular weight of 921.66 g/mol, XLogP of 14.15, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-chlorophenyl)-(4-cyclododecylphenyl)-phenylmethyl] (3S)-4-(4-tert-butylpiperidin-1-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate is sourced from PubChem (CID 155088493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).