9H-fluoren-9-ylmethyl N-[1-(4-fluorophenyl)-8-[[4-(hydroxymethyl)phenyl]carbamoyl]-12-[[(4-methoxyphenyl)-diphenylmethyl]amino]-7-methyl-4-oxododecan-2-yl]carbamate

C62H64FN3O6 — CID 123600859

IUPAC9H-fluoren-9-ylmethyl N-[1-(4-fluorophenyl)-8-[[4-(hydroxymethyl)phenyl]carbamoyl]-12-[[(4-methoxyphenyl)-diphenylmethyl]amino]-7-methyl-4-oxododecan-2-yl]carbamate
SMILESCOc1ccc(C(NCCCCC(C(=O)Nc2ccc(CO)cc2)C(C)CCC(=O)CC(Cc2ccc(F)cc2)NC(=O)OCC2c3ccccc3-c3ccccc32)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C62H64FN3O6/c1-43(24-35-52(68)40-51(39-44-25-31-49(63)32-26-44)66-61(70)72-42-59-57-22-11-9-20-55(57)56-21-10-12-23-58(56)59)54(60(69)65-50-33-27-45(41-67)28-34-50)19-13-14-38-64-62(46-15-5-3-6-16-46,47-17-7-4-8-18-47)48-29-36-53(71-2)37-30-48/h3-12,15-18,20-23,25-34,36-37,43,51,54,59,64,67H,13-14,19,24,35,38-42H2,1-2H3,(H,65,69)(H,66,70)
InChIKeyJEDIVBVFXYYRIT-UHFFFAOYSA-N
MW966.21 g/mol
LogP12.16
Rot. Bonds24

About 9H-fluoren-9-ylmethyl N-[1-(4-fluorophenyl)-8-[[4-(hydroxymethyl)phenyl]carbamoyl]-12-[[(4-methoxyphenyl)-diphenylmethyl]amino]-7-methyl-4-oxododecan-2-yl]carbamate

9H-fluoren-9-ylmethyl N-[1-(4-fluorophenyl)-8-[[4-(hydroxymethyl)phenyl]carbamoyl]-12-[[(4-methoxyphenyl)-diphenylmethyl]amino]-7-methyl-4-oxododecan-2-yl]carbamate (PubChem CID 123600859) has the molecular formula C62H64FN3O6 and a molecular weight of 966.21 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[1-(4-fluorophenyl)-8-[[4-(hydroxymethyl)phenyl]carbamoyl]-12-[[(4-methoxyphenyl)-diphenylmethyl]amino]-7-methyl-4-oxododecan-2-yl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[1-(4-fluorophenyl)-8-[[4-(hydroxymethyl)phenyl]carbamoyl]-12-[[(4-methoxyphenyl)-diphenylmethyl]amino]-7-methyl-4-oxododecan-2-yl]carbamate
PubChem CID123600859
Molecular FormulaC62H64FN3O6
Molecular Weight966.21 g/mol
Exact Mass965.48
IUPAC Name9H-fluoren-9-ylmethyl N-[1-(4-fluorophenyl)-8-[[4-(hydroxymethyl)phenyl]carbamoyl]-12-[[(4-methoxyphenyl)-diphenylmethyl]amino]-7-methyl-4-oxododecan-2-yl]carbamate
SMILESCOc1ccc(C(NCCCCC(C(=O)Nc2ccc(CO)cc2)C(C)CCC(=O)CC(Cc2ccc(F)cc2)NC(=O)OCC2c3ccccc3-c3ccccc32)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C62H64FN3O6/c1-43(24-35-52(68)40-51(39-44-25-31-49(63)32-26-44)66-61(70)72-42-59-57-22-11-9-20-55(57)56-21-10-12-23-58(56)59)54(60(69)65-50-33-27-45(41-67)28-34-50)19-13-14-38-64-62(46-15-5-3-6-16-46,47-17-7-4-8-18-47)48-29-36-53(71-2)37-30-48/h3-12,15-18,20-23,25-34,36-37,43,51,54,59,64,67H,13-14,19,24,35,38-42H2,1-2H3,(H,65,69)(H,66,70)
InChIKeyJEDIVBVFXYYRIT-UHFFFAOYSA-N
XLogP12.16
TPSA125.99 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500966.21
LogP ≤ 512.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate
CID 86718856
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanoic acid
CID 11422318
3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanoyl]amino]propanoic acid
CID 130470206
9H-fluoren-9-ylmethyl N-[(2S)-1-[4-(hydroxymethyl)anilino]-1,5-dioxo-5-(tritylamino)pentan-2-yl]carbamate
CID 167312927
(2S)-2-[[(2S)-2-amino-3-(3,4-dichlorophenyl)propanoyl]amino]-N-[4-(hydroxymethyl)phenyl]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanamide
CID 123690148
9H-fluoren-9-ylmethyl N-[(2R)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 170905620
[4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-6-(tritylamino)hexanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 135393462
tert-butyl N-[(5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[4-(hydroxymethyl)anilino]-6-oxohexyl]carbamate
CID 101498622
(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[4-(trifluoromethyl)phenyl]butanoic acid
CID 7009821
(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-6-[[(4-methylphenyl)-diphenylmethyl]amino]hexanoic acid
CID 177208083
9H-fluoren-9-ylmethyl N-[1-[[1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 144789405
azane;9H-fluoren-9-ylmethyl (2S,5R)-2-benzyl-5-[[4-(hydroxymethyl)phenyl]carbamoyl]-9-(methylamino)-3-oxononanoate
CID 159398898

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[1-(4-fluorophenyl)-8-[[4-(hydroxymethyl)phenyl]carbamoyl]-12-[[(4-methoxyphenyl)-diphenylmethyl]amino]-7-methyl-4-oxododecan-2-yl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[1-(4-fluorophenyl)-8-[[4-(hydroxymethyl)phenyl]carbamoyl]-12-[[(4-methoxyphenyl)-diphenylmethyl]amino]-7-methyl-4-oxododecan-2-yl]carbamate (CID 123600859) is 9H-fluoren-9-ylmethyl N-[1-(4-fluorophenyl)-8-[[4-(hydroxymethyl)phenyl]carbamoyl]-12-[[(4-methoxyphenyl)-diphenylmethyl]amino]-7-methyl-4-oxododecan-2-yl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[1-(4-fluorophenyl)-8-[[4-(hydroxymethyl)phenyl]carbamoyl]-12-[[(4-methoxyphenyl)-diphenylmethyl]amino]-7-methyl-4-oxododecan-2-yl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[1-(4-fluorophenyl)-8-[[4-(hydroxymethyl)phenyl]carbamoyl]-12-[[(4-methoxyphenyl)-diphenylmethyl]amino]-7-methyl-4-oxododecan-2-yl]carbamate is COc1ccc(C(NCCCCC(C(=O)Nc2ccc(CO)cc2)C(C)CCC(=O)CC(Cc2ccc(F)cc2)NC(=O)OCC2c3ccccc3-c3ccccc32)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[1-(4-fluorophenyl)-8-[[4-(hydroxymethyl)phenyl]carbamoyl]-12-[[(4-methoxyphenyl)-diphenylmethyl]amino]-7-methyl-4-oxododecan-2-yl]carbamate?
The InChIKey is JEDIVBVFXYYRIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H64FN3O6/c1-43(24-35-52(68)40-51(39-44-25-31-49(63)32-26-44)66-61(70)72-42-59-57-22-11-9-20-55(57)56-21-10-12-23-58(56)59)54(60(69)65-50-33-27-45(41-67)28-34-50)19-13-14-38-64-62(46-15-5-3-6-16-46,47-17-7-4-8-18-47)48-29-36-53(71-2)37-30-48/h3-12,15-18,20-23,25-34,36-37,43,51,54,59,64,67H,13-14,19,24,35,38-42H2,1-2H3,(H,65,69)(H,66,70).
What are the key properties of 9H-fluoren-9-ylmethyl N-[1-(4-fluorophenyl)-8-[[4-(hydroxymethyl)phenyl]carbamoyl]-12-[[(4-methoxyphenyl)-diphenylmethyl]amino]-7-methyl-4-oxododecan-2-yl]carbamate?
9H-fluoren-9-ylmethyl N-[1-(4-fluorophenyl)-8-[[4-(hydroxymethyl)phenyl]carbamoyl]-12-[[(4-methoxyphenyl)-diphenylmethyl]amino]-7-methyl-4-oxododecan-2-yl]carbamate has a molecular weight of 966.21 g/mol, XLogP of 12.16, 24 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[1-(4-fluorophenyl)-8-[[4-(hydroxymethyl)phenyl]carbamoyl]-12-[[(4-methoxyphenyl)-diphenylmethyl]amino]-7-methyl-4-oxododecan-2-yl]carbamate is sourced from PubChem (CID 123600859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).