9H-fluoren-9-ylmethyl N-[(2S)-1-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]anilino]-6-[[(2-methylphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]carbamate

C64H65N3O4Si — CID 172811938

IUPAC9H-fluoren-9-ylmethyl N-[(2S)-1-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]anilino]-6-[[(2-methylphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]carbamate
SMILESCc1ccccc1C(NCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Nc1ccc(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C64H65N3O4Si/c1-47-25-17-22-38-59(47)64(49-26-9-5-10-27-49,50-28-11-6-12-29-50)65-44-24-23-39-60(67-62(69)70-46-58-56-36-20-18-34-54(56)55-35-19-21-37-57(55)58)61(68)66-51-42-40-48(41-43-51)45-71-72(63(2,3)4,52-30-13-7-14-31-52)53-32-15-8-16-33-53/h5-22,25-38,40-43,58,60,65H,23-24,39,44-46H2,1-4H3,(H,66,68)(H,67,69)/t60-/m0/s1
InChIKeySHGYRHPWHGQMGS-WDLSKMLESA-N
MW968.33 g/mol
LogP12.67
Rot. Bonds19

About 9H-fluoren-9-ylmethyl N-[(2S)-1-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]anilino]-6-[[(2-methylphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]carbamate

9H-fluoren-9-ylmethyl N-[(2S)-1-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]anilino]-6-[[(2-methylphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]carbamate (PubChem CID 172811938) has the molecular formula C64H65N3O4Si and a molecular weight of 968.33 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(2S)-1-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]anilino]-6-[[(2-methylphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[(2S)-1-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]anilino]-6-[[(2-methylphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]carbamate
PubChem CID172811938
Molecular FormulaC64H65N3O4Si
Molecular Weight968.33 g/mol
Exact Mass967.47
IUPAC Name9H-fluoren-9-ylmethyl N-[(2S)-1-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]anilino]-6-[[(2-methylphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]carbamate
SMILESCc1ccccc1C(NCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Nc1ccc(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C64H65N3O4Si/c1-47-25-17-22-38-59(47)64(49-26-9-5-10-27-49,50-28-11-6-12-29-50)65-44-24-23-39-60(67-62(69)70-46-58-56-36-20-18-34-54(56)55-35-19-21-37-57(55)58)61(68)66-51-42-40-48(41-43-51)45-71-72(63(2,3)4,52-30-13-7-14-31-52)53-32-15-8-16-33-53/h5-22,25-38,40-43,58,60,65H,23-24,39,44-46H2,1-4H3,(H,66,68)(H,67,69)/t60-/m0/s1
InChIKeySHGYRHPWHGQMGS-WDLSKMLESA-N
XLogP12.67
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500968.33
LogP ≤ 512.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]phenyl]-6-[[(4-methylphenyl)-diphenylmethyl]amino]hexanamide
CID 175730276
[4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-6-(tritylamino)hexanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 135393462
(2S)-2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-[(2S)-1-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]anilino]-6-[[(4-methylphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]-3-methylbutanamide
CID 166592235
tert-butyl N-[(5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[4-(hydroxymethyl)anilino]-6-oxohexyl]carbamate
CID 101498622
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
9H-fluoren-9-ylmethyl N-[(2S)-6-amino-1-[4-(aminomethyl)anilino]-1-oxohexan-2-yl]carbamate
CID 86610151
[(2S)-1-[[(2S)-1-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methylanilino]-6-[[(4-methylphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid
CID 174056497
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[(4-methylphenyl)-diphenylmethyl]amino]pentanoic acid
CID 46737310
9H-fluoren-9-ylmethyl N-[(2S)-1-[4-(hydroxymethyl)anilino]-1,5-dioxo-5-(tritylamino)pentan-2-yl]carbamate
CID 167312927
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanoic acid
CID 11422318
(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-6-[[(4-methylphenyl)-diphenylmethyl]amino]hexanoic acid
CID 177208083
3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanoyl]amino]propanoic acid
CID 130470206

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-1-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]anilino]-6-[[(2-methylphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-1-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]anilino]-6-[[(2-methylphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]carbamate (CID 172811938) is 9H-fluoren-9-ylmethyl N-[(2S)-1-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]anilino]-6-[[(2-methylphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(2S)-1-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]anilino]-6-[[(2-methylphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(2S)-1-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]anilino]-6-[[(2-methylphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]carbamate is Cc1ccccc1C(NCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Nc1ccc(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(2S)-1-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]anilino]-6-[[(2-methylphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]carbamate?
The InChIKey is SHGYRHPWHGQMGS-WDLSKMLESA-N. The full InChI is InChI=1S/C64H65N3O4Si/c1-47-25-17-22-38-59(47)64(49-26-9-5-10-27-49,50-28-11-6-12-29-50)65-44-24-23-39-60(67-62(69)70-46-58-56-36-20-18-34-54(56)55-35-19-21-37-57(55)58)61(68)66-51-42-40-48(41-43-51)45-71-72(63(2,3)4,52-30-13-7-14-31-52)53-32-15-8-16-33-53/h5-22,25-38,40-43,58,60,65H,23-24,39,44-46H2,1-4H3,(H,66,68)(H,67,69)/t60-/m0/s1.
What are the key properties of 9H-fluoren-9-ylmethyl N-[(2S)-1-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]anilino]-6-[[(2-methylphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]carbamate?
9H-fluoren-9-ylmethyl N-[(2S)-1-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]anilino]-6-[[(2-methylphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]carbamate has a molecular weight of 968.33 g/mol, XLogP of 12.67, 19 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[(2S)-1-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]anilino]-6-[[(2-methylphenyl)-diphenylmethyl]amino]-1-oxohexan-2-yl]carbamate is sourced from PubChem (CID 172811938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).