9H-fluoren-9-ylmethyl N-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[2-[[(2S)-2-acetamidopropanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]propanoyl]-N-[(2R)-1-[[(2R)-1-[[(2S)-1-[[1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-dicyclohexylphosphinothioyl-1-oxopropan-2-yl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-dicyclohexylphosphinothioyl-1-oxopropan-2-yl]carbamate

C91H127N11O15P2S2 — CID 101038354

IUPAC9H-fluoren-9-ylmethyl N-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[2-[[(2S)-2-acetamidopropanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]propanoyl]-N-[(2R)-1-[[(2R)-1-[[(2S)-1-[[1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-dicyclohexylphosphinothioyl-1-oxopropan-2-yl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-dicyclohexylphosphinothioyl-1-oxopropan-2-yl]carbamate
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@H](C)NC(C)=O)C(=O)N[C@@H](C)C(=O)N(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CP(=S)(C1CCCCC1)C1CCCCC1)C(=O)N(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CP(=S)(C1CCCCC1)C1CCCCC1)C(=O)N[C@@H](C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(N)=O
InChIInChI=1S/C91H127N11O15P2S2/c1-13-54(2)77(98-79(105)56(4)97-87(113)91(11,12)99-80(106)57(5)93-60(8)103)83(109)95-59(7)84(110)102(89(115)117-51-74-71-48-32-28-44-67(71)68-45-29-33-49-72(68)74)76(53-119(121,63-38-22-16-23-39-63)64-40-24-17-25-41-64)85(111)101(88(114)116-50-73-69-46-30-26-42-65(69)66-43-27-31-47-70(66)73)75(52-118(120,61-34-18-14-19-35-61)62-36-20-15-21-37-62)82(108)94-58(6)81(107)100-90(9,10)86(112)96-55(3)78(92)104/h26-33,42-49,54-59,61-64,73-77H,13-25,34-41,50-53H2,1-12H3,(H2,92,104)(H,93,103)(H,94,108)(H,95,109)(H,96,112)(H,97,113)(H,98,105)(H,99,106)(H,100,107)/t54-,55-,56-,57-,58-,59-,75-,76-,77-/m0/s1
InChIKeyCXXUCEAXORUYRC-JFDJQOSRSA-N
MW1741.16 g/mol
LogP11.92
Rot. Bonds34

About 9H-fluoren-9-ylmethyl N-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[2-[[(2S)-2-acetamidopropanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]propanoyl]-N-[(2R)-1-[[(2R)-1-[[(2S)-1-[[1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-dicyclohexylphosphinothioyl-1-oxopropan-2-yl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-dicyclohexylphosphinothioyl-1-oxopropan-2-yl]carbamate

9H-fluoren-9-ylmethyl N-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[2-[[(2S)-2-acetamidopropanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]propanoyl]-N-[(2R)-1-[[(2R)-1-[[(2S)-1-[[1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-dicyclohexylphosphinothioyl-1-oxopropan-2-yl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-dicyclohexylphosphinothioyl-1-oxopropan-2-yl]carbamate (PubChem CID 101038354) has the molecular formula C91H127N11O15P2S2 and a molecular weight of 1741.16 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[2-[[(2S)-2-acetamidopropanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]propanoyl]-N-[(2R)-1-[[(2R)-1-[[(2S)-1-[[1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-dicyclohexylphosphinothioyl-1-oxopropan-2-yl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-dicyclohexylphosphinothioyl-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[2-[[(2S)-2-acetamidopropanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]propanoyl]-N-[(2R)-1-[[(2R)-1-[[(2S)-1-[[1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-dicyclohexylphosphinothioyl-1-oxopropan-2-yl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-dicyclohexylphosphinothioyl-1-oxopropan-2-yl]carbamate
PubChem CID101038354
Molecular FormulaC91H127N11O15P2S2
Molecular Weight1741.16 g/mol
Exact Mass1739.84
IUPAC Name9H-fluoren-9-ylmethyl N-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[2-[[(2S)-2-acetamidopropanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]propanoyl]-N-[(2R)-1-[[(2R)-1-[[(2S)-1-[[1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-dicyclohexylphosphinothioyl-1-oxopropan-2-yl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-dicyclohexylphosphinothioyl-1-oxopropan-2-yl]carbamate
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@H](C)NC(C)=O)C(=O)N[C@@H](C)C(=O)N(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CP(=S)(C1CCCCC1)C1CCCCC1)C(=O)N(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CP(=S)(C1CCCCC1)C1CCCCC1)C(=O)N[C@@H](C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(N)=O
InChIInChI=1S/C91H127N11O15P2S2/c1-13-54(2)77(98-79(105)56(4)97-87(113)91(11,12)99-80(106)57(5)93-60(8)103)83(109)95-59(7)84(110)102(89(115)117-51-74-71-48-32-28-44-67(71)68-45-29-33-49-72(68)74)76(53-119(121,63-38-22-16-23-39-63)64-40-24-17-25-41-64)85(111)101(88(114)116-50-73-69-46-30-26-42-65(69)66-43-27-31-47-70(66)73)75(52-118(120,61-34-18-14-19-35-61)62-36-20-15-21-37-62)82(108)94-58(6)81(107)100-90(9,10)86(112)96-55(3)78(92)104/h26-33,42-49,54-59,61-64,73-77H,13-25,34-41,50-53H2,1-12H3,(H2,92,104)(H,93,103)(H,94,108)(H,95,109)(H,96,112)(H,97,113)(H,98,105)(H,99,106)(H,100,107)/t54-,55-,56-,57-,58-,59-,75-,76-,77-/m0/s1
InChIKeyCXXUCEAXORUYRC-JFDJQOSRSA-N
XLogP11.92
TPSA369.11 Ų
H-Bond Donors9
H-Bond Acceptors17
Rotatable Bonds34
Heavy Atoms121
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001741.16
LogP ≤ 511.92
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 9H-fluoren-9-ylmethyl N-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[2-[[(2S)-2-acetamidopropanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]propanoyl]-N-[(2R)-1-[[(2R)-1-[[(2S)-1-[[1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-dicyclohexylphosphinothioyl-1-oxopropan-2-yl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-dicyclohexylphosphinothioyl-1-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

9H-fluoren-9-ylmethyl N-[(2S)-2-[[2-[[(2S)-2-acetamidopropanoyl]amino]-2-methylpropanoyl]amino]propanoyl]-N-[(2R)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-dicyclohexylphosphinothioyl-1-oxopropan-2-yl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-dicyclohexylphosphinothioyl-1-oxopropan-2-yl]carbamate
CID 101038337
9H-fluoren-9-ylmethyl N-[(2S)-2-[[2-[[(2S)-2-acetamidopropanoyl]amino]-2-methylpropanoyl]amino]propanoyl]-N-[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2R)-1-[[(2S)-1-[[1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-diphenylphosphinothioyl-1-oxopropan-2-yl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-dicyclohexylphosphinothioyl-1-oxopropan-2-yl]carbamate
CID 177459150
(2S,3S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-methylpentanoic acid
CID 11729562
(2S,3S)-2-acetamido-N-[(2R)-1-amino-1-oxopropan-2-yl]-3-methylpentanamide
CID 71558799
methyl (2S)-2-[[(2R,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]-3-methylbutanoate
CID 10528214
2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]acetic acid
CID 122403258
9H-fluoren-9-ylmethyl N-(1-amino-1-oxopropan-2-yl)carbamate
CID 22905931
(2S,3S)-2-acetamido-N-[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-3-methylpentanamide
CID 101137791
[(2S,3S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methyl-1-oxopentan-2-yl]carbamic acid
CID 171600883
(3R)-3-[[(2S)-1-[2-[[(2S,3S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylpentanoyl]amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid
CID 167060745
9H-fluoren-9-ylmethyl N-[1-oxo-1-[[1-oxo-1-(3-oxobutan-2-ylamino)propan-2-yl]amino]propan-2-yl]carbamate
CID 58937812
(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-acetamidopropanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-3-diphenylphosphanylpropanoyl]amino]propanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]-3-dicyclohexylphosphanylpropanoyl]amino]propanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]propanoic acid
CID 10796511

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[2-[[(2S)-2-acetamidopropanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]propanoyl]-N-[(2R)-1-[[(2R)-1-[[(2S)-1-[[1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-dicyclohexylphosphinothioyl-1-oxopropan-2-yl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-dicyclohexylphosphinothioyl-1-oxopropan-2-yl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[2-[[(2S)-2-acetamidopropanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]propanoyl]-N-[(2R)-1-[[(2R)-1-[[(2S)-1-[[1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-dicyclohexylphosphinothioyl-1-oxopropan-2-yl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-dicyclohexylphosphinothioyl-1-oxopropan-2-yl]carbamate (CID 101038354) is 9H-fluoren-9-ylmethyl N-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[2-[[(2S)-2-acetamidopropanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]propanoyl]-N-[(2R)-1-[[(2R)-1-[[(2S)-1-[[1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-dicyclohexylphosphinothioyl-1-oxopropan-2-yl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-dicyclohexylphosphinothioyl-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[2-[[(2S)-2-acetamidopropanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]propanoyl]-N-[(2R)-1-[[(2R)-1-[[(2S)-1-[[1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-dicyclohexylphosphinothioyl-1-oxopropan-2-yl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-dicyclohexylphosphinothioyl-1-oxopropan-2-yl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[2-[[(2S)-2-acetamidopropanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]propanoyl]-N-[(2R)-1-[[(2R)-1-[[(2S)-1-[[1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-dicyclohexylphosphinothioyl-1-oxopropan-2-yl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-dicyclohexylphosphinothioyl-1-oxopropan-2-yl]carbamate is CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@H](C)NC(C)=O)C(=O)N[C@@H](C)C(=O)N(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CP(=S)(C1CCCCC1)C1CCCCC1)C(=O)N(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CP(=S)(C1CCCCC1)C1CCCCC1)C(=O)N[C@@H](C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(N)=O.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[2-[[(2S)-2-acetamidopropanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]propanoyl]-N-[(2R)-1-[[(2R)-1-[[(2S)-1-[[1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-dicyclohexylphosphinothioyl-1-oxopropan-2-yl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-dicyclohexylphosphinothioyl-1-oxopropan-2-yl]carbamate?
The InChIKey is CXXUCEAXORUYRC-JFDJQOSRSA-N. The full InChI is InChI=1S/C91H127N11O15P2S2/c1-13-54(2)77(98-79(105)56(4)97-87(113)91(11,12)99-80(106)57(5)93-60(8)103)83(109)95-59(7)84(110)102(89(115)117-51-74-71-48-32-28-44-67(71)68-45-29-33-49-72(68)74)76(53-119(121,63-38-22-16-23-39-63)64-40-24-17-25-41-64)85(111)101(88(114)116-50-73-69-46-30-26-42-65(69)66-43-27-31-47-70(66)73)75(52-118(120,61-34-18-14-19-35-61)62-36-20-15-21-37-62)82(108)94-58(6)81(107)100-90(9,10)86(112)96-55(3)78(92)104/h26-33,42-49,54-59,61-64,73-77H,13-25,34-41,50-53H2,1-12H3,(H2,92,104)(H,93,103)(H,94,108)(H,95,109)(H,96,112)(H,97,113)(H,98,105)(H,99,106)(H,100,107)/t54-,55-,56-,57-,58-,59-,75-,76-,77-/m0/s1.
What are the key properties of 9H-fluoren-9-ylmethyl N-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[2-[[(2S)-2-acetamidopropanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]propanoyl]-N-[(2R)-1-[[(2R)-1-[[(2S)-1-[[1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-dicyclohexylphosphinothioyl-1-oxopropan-2-yl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-dicyclohexylphosphinothioyl-1-oxopropan-2-yl]carbamate?
9H-fluoren-9-ylmethyl N-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[2-[[(2S)-2-acetamidopropanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]propanoyl]-N-[(2R)-1-[[(2R)-1-[[(2S)-1-[[1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-dicyclohexylphosphinothioyl-1-oxopropan-2-yl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-dicyclohexylphosphinothioyl-1-oxopropan-2-yl]carbamate has a molecular weight of 1741.16 g/mol, XLogP of 11.92, 34 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[2-[[(2S)-2-acetamidopropanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]propanoyl]-N-[(2R)-1-[[(2R)-1-[[(2S)-1-[[1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-dicyclohexylphosphinothioyl-1-oxopropan-2-yl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-dicyclohexylphosphinothioyl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 101038354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).