bis(9H-fluoren-9-ylmethyl) 2-[[3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropyl]carbamoyl]piperazine-1,4-dicarboxylate

C59H55N3O9 — CID 167387131

IUPACbis(9H-fluoren-9-ylmethyl) 2-[[3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropyl]carbamoyl]piperazine-1,4-dicarboxylate
SMILESCOc1ccc(C(OCC(O)CNC(=O)C2CN(C(=O)OCC3c4ccccc4-c4ccccc43)CCN2C(=O)OCC2c3ccccc3-c3ccccc32)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C59H55N3O9/c1-67-43-28-24-40(25-29-43)59(39-14-4-3-5-15-39,41-26-30-44(68-2)31-27-41)71-36-42(63)34-60-56(64)55-35-61(57(65)69-37-53-49-20-10-6-16-45(49)46-17-7-11-21-50(46)53)32-33-62(55)58(66)70-38-54-51-22-12-8-18-47(51)48-19-9-13-23-52(48)54/h3-31,42,53-55,63H,32-38H2,1-2H3,(H,60,64)
InChIKeyZNNWZGXXSLDCBF-UHFFFAOYSA-N
MW950.10 g/mol
LogP9.37
Rot. Bonds15

About bis(9H-fluoren-9-ylmethyl) 2-[[3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropyl]carbamoyl]piperazine-1,4-dicarboxylate

bis(9H-fluoren-9-ylmethyl) 2-[[3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropyl]carbamoyl]piperazine-1,4-dicarboxylate (PubChem CID 167387131) has the molecular formula C59H55N3O9 and a molecular weight of 950.10 g/mol. Its IUPAC name is bis(9H-fluoren-9-ylmethyl) 2-[[3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropyl]carbamoyl]piperazine-1,4-dicarboxylate.

Molecular Properties

Compound Namebis(9H-fluoren-9-ylmethyl) 2-[[3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropyl]carbamoyl]piperazine-1,4-dicarboxylate
PubChem CID167387131
Molecular FormulaC59H55N3O9
Molecular Weight950.10 g/mol
Exact Mass949.39
IUPAC Namebis(9H-fluoren-9-ylmethyl) 2-[[3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropyl]carbamoyl]piperazine-1,4-dicarboxylate
SMILESCOc1ccc(C(OCC(O)CNC(=O)C2CN(C(=O)OCC3c4ccccc4-c4ccccc43)CCN2C(=O)OCC2c3ccccc3-c3ccccc32)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C59H55N3O9/c1-67-43-28-24-40(25-29-43)59(39-14-4-3-5-15-39,41-26-30-44(68-2)31-27-41)71-36-42(63)34-60-56(64)55-35-61(57(65)69-37-53-49-20-10-6-16-45(49)46-17-7-11-21-50(46)53)32-33-62(55)58(66)70-38-54-51-22-12-8-18-47(51)48-19-9-13-23-52(48)54/h3-31,42,53-55,63H,32-38H2,1-2H3,(H,60,64)
InChIKeyZNNWZGXXSLDCBF-UHFFFAOYSA-N
XLogP9.37
TPSA136.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500950.10
LogP ≤ 59.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

9H-fluoren-9-ylmethyl N-[6-[bis(4-methoxyphenyl)-phenylmethoxy]-2,3,4,5-tetrahydroxyhexyl]carbamate
CID 58687725
9H-fluoren-9-ylmethyl N-[(2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-1-[4-(hydroxymethyl)piperidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 166550126
[(2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propyl] acetate
CID 97294827
(2S,4S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[[[(4-methoxyphenyl)-diphenylmethyl]amino]methyl]pyrrolidine-2-carboxylic acid
CID 102389959
1,4-bis(9H-fluoren-9-ylmethoxycarbonyl)piperazine-2-carboxylate
CID 170993544
(2,3,4,5,6-pentafluorophenyl) (2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 11377796
1-(9H-fluoren-9-ylmethoxycarbonyl)-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid
CID 19767634
(2R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid
CID 45073932
1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-(ethylamino)propan-2-ol
CID 135215406
1-O-(9H-fluoren-9-ylmethyl) 2-O-methyl (2S)-aziridine-1,2-dicarboxylate
CID 146517519
9H-fluoren-9-ylmethyl 3-hydroxy-4-(4-methoxyanilino)pyrrolidine-1-carboxylate
CID 101453680
pentyl 2-[4-[bis(4-methoxyphenyl)-phenylmethoxy]butylcarbamoyl]pyrrolidine-1-carboxylate
CID 90223936

Frequently Asked Questions

What is the IUPAC name of bis(9H-fluoren-9-ylmethyl) 2-[[3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropyl]carbamoyl]piperazine-1,4-dicarboxylate?
The IUPAC name of bis(9H-fluoren-9-ylmethyl) 2-[[3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropyl]carbamoyl]piperazine-1,4-dicarboxylate (CID 167387131) is bis(9H-fluoren-9-ylmethyl) 2-[[3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropyl]carbamoyl]piperazine-1,4-dicarboxylate.
What is the SMILES notation for bis(9H-fluoren-9-ylmethyl) 2-[[3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropyl]carbamoyl]piperazine-1,4-dicarboxylate?
The canonical SMILES for bis(9H-fluoren-9-ylmethyl) 2-[[3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropyl]carbamoyl]piperazine-1,4-dicarboxylate is COc1ccc(C(OCC(O)CNC(=O)C2CN(C(=O)OCC3c4ccccc4-c4ccccc43)CCN2C(=O)OCC2c3ccccc3-c3ccccc32)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of bis(9H-fluoren-9-ylmethyl) 2-[[3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropyl]carbamoyl]piperazine-1,4-dicarboxylate?
The InChIKey is ZNNWZGXXSLDCBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H55N3O9/c1-67-43-28-24-40(25-29-43)59(39-14-4-3-5-15-39,41-26-30-44(68-2)31-27-41)71-36-42(63)34-60-56(64)55-35-61(57(65)69-37-53-49-20-10-6-16-45(49)46-17-7-11-21-50(46)53)32-33-62(55)58(66)70-38-54-51-22-12-8-18-47(51)48-19-9-13-23-52(48)54/h3-31,42,53-55,63H,32-38H2,1-2H3,(H,60,64).
What are the key properties of bis(9H-fluoren-9-ylmethyl) 2-[[3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropyl]carbamoyl]piperazine-1,4-dicarboxylate?
bis(9H-fluoren-9-ylmethyl) 2-[[3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropyl]carbamoyl]piperazine-1,4-dicarboxylate has a molecular weight of 950.10 g/mol, XLogP of 9.37, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(9H-fluoren-9-ylmethyl) 2-[[3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropyl]carbamoyl]piperazine-1,4-dicarboxylate is sourced from PubChem (CID 167387131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).