9H-fluoren-9-ylmethyl N-[(2S)-1-[bis[2-[(4-methylphenyl)-diphenylmethyl]sulfanylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C64H62N2O3S2 — CID 127239930

IUPAC9H-fluoren-9-ylmethyl N-[(2S)-1-[bis[2-[(4-methylphenyl)-diphenylmethyl]sulfanylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCc1ccc(C(SCCN(CCSC(c2ccccc2)(c2ccccc2)c2ccc(C)cc2)C(=O)[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(C)C)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C64H62N2O3S2/c1-46(2)60(65-62(68)69-45-59-57-31-19-17-29-55(57)56-30-18-20-32-58(56)59)61(67)66(41-43-70-63(49-21-9-5-10-22-49,50-23-11-6-12-24-50)53-37-33-47(3)34-38-53)42-44-71-64(51-25-13-7-14-26-51,52-27-15-8-16-28-52)54-39-35-48(4)36-40-54/h5-40,46,59-60H,41-45H2,1-4H3,(H,65,68)/t60-/m0/s1
InChIKeyQXBCZSLDAWLDFD-WDLSKMLESA-N
MW971.35 g/mol
LogP14.45
Rot. Bonds19

About 9H-fluoren-9-ylmethyl N-[(2S)-1-[bis[2-[(4-methylphenyl)-diphenylmethyl]sulfanylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

9H-fluoren-9-ylmethyl N-[(2S)-1-[bis[2-[(4-methylphenyl)-diphenylmethyl]sulfanylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 127239930) has the molecular formula C64H62N2O3S2 and a molecular weight of 971.35 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(2S)-1-[bis[2-[(4-methylphenyl)-diphenylmethyl]sulfanylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[(2S)-1-[bis[2-[(4-methylphenyl)-diphenylmethyl]sulfanylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID127239930
Molecular FormulaC64H62N2O3S2
Molecular Weight971.35 g/mol
Exact Mass970.42
IUPAC Name9H-fluoren-9-ylmethyl N-[(2S)-1-[bis[2-[(4-methylphenyl)-diphenylmethyl]sulfanylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCc1ccc(C(SCCN(CCSC(c2ccccc2)(c2ccccc2)c2ccc(C)cc2)C(=O)[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(C)C)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C64H62N2O3S2/c1-46(2)60(65-62(68)69-45-59-57-31-19-17-29-55(57)56-30-18-20-32-58(56)59)61(67)66(41-43-70-63(49-21-9-5-10-22-49,50-23-11-6-12-24-50)53-37-33-47(3)34-38-53)42-44-71-64(51-25-13-7-14-26-51,52-27-15-8-16-28-52)54-39-35-48(4)36-40-54/h5-40,46,59-60H,41-45H2,1-4H3,(H,65,68)/t60-/m0/s1
InChIKeyQXBCZSLDAWLDFD-WDLSKMLESA-N
XLogP14.45
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500971.35
LogP ≤ 514.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 9H-fluoren-9-ylmethyl N-[(2S)-1-[bis[2-[(4-methylphenyl)-diphenylmethyl]sulfanylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-3-methylbutanoic acid
CID 138112851
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoate
CID 145269584
prop-2-enyl (2R)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-3-tritylsulfanylpropanoate
CID 11308603
9H-fluoren-9-ylmethyl N-(1-oxo-3-tritylsulfanylpropan-2-yl)carbamate
CID 75982876
(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]-methylamino]-3-methylbutanoic acid
CID 175742842
9H-fluoren-9-ylmethyl N-[(2R)-1-oxo-3-tritylsulfanylpropan-2-yl]carbamate
CID 53230059
methyl (2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-2-methyl-3-tritylsulfanylpropanoate
CID 11571138
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoic acid
CID 7168037
methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate
CID 23541145
9H-fluoren-9-ylmethyl N-[(2S)-1-fluoro-3-methyl-1-oxobutan-2-yl]carbamate
CID 14777674
(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-6-[[(4-methylphenyl)-diphenylmethyl]amino]hexanoic acid
CID 177208083
[[4-(methylcarbamoyl)phenyl]-diphenylmethyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate
CID 51341584

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-1-[bis[2-[(4-methylphenyl)-diphenylmethyl]sulfanylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-1-[bis[2-[(4-methylphenyl)-diphenylmethyl]sulfanylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 127239930) is 9H-fluoren-9-ylmethyl N-[(2S)-1-[bis[2-[(4-methylphenyl)-diphenylmethyl]sulfanylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(2S)-1-[bis[2-[(4-methylphenyl)-diphenylmethyl]sulfanylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(2S)-1-[bis[2-[(4-methylphenyl)-diphenylmethyl]sulfanylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is Cc1ccc(C(SCCN(CCSC(c2ccccc2)(c2ccccc2)c2ccc(C)cc2)C(=O)[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(C)C)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(2S)-1-[bis[2-[(4-methylphenyl)-diphenylmethyl]sulfanylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is QXBCZSLDAWLDFD-WDLSKMLESA-N. The full InChI is InChI=1S/C64H62N2O3S2/c1-46(2)60(65-62(68)69-45-59-57-31-19-17-29-55(57)56-30-18-20-32-58(56)59)61(67)66(41-43-70-63(49-21-9-5-10-22-49,50-23-11-6-12-24-50)53-37-33-47(3)34-38-53)42-44-71-64(51-25-13-7-14-26-51,52-27-15-8-16-28-52)54-39-35-48(4)36-40-54/h5-40,46,59-60H,41-45H2,1-4H3,(H,65,68)/t60-/m0/s1.
What are the key properties of 9H-fluoren-9-ylmethyl N-[(2S)-1-[bis[2-[(4-methylphenyl)-diphenylmethyl]sulfanylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
9H-fluoren-9-ylmethyl N-[(2S)-1-[bis[2-[(4-methylphenyl)-diphenylmethyl]sulfanylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 971.35 g/mol, XLogP of 14.45, 19 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[(2S)-1-[bis[2-[(4-methylphenyl)-diphenylmethyl]sulfanylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 127239930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).