cyclooctyl (2S,3S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]-3-methylpentanoate

C51H56N2O5S — CID 166703806

IUPACcyclooctyl (2S,3S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]-3-methylpentanoate
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC1CCCCCCC1
InChIInChI=1S/C51H56N2O5S/c1-3-36(2)47(49(55)58-40-28-16-5-4-6-17-29-40)53-48(54)46(52-50(56)57-34-45-43-32-20-18-30-41(43)42-31-19-21-33-44(42)45)35-59-51(37-22-10-7-11-23-37,38-24-12-8-13-25-38)39-26-14-9-15-27-39/h7-15,18-27,30-33,36,40,45-47H,3-6,16-17,28-29,34-35H2,1-2H3,(H,52,56)(H,53,54)/t36-,46-,47-/m0/s1
InChIKeyABPXUHXYWNEGSW-GKBSYGSLSA-N
MW809.09 g/mol
LogP10.81
Rot. Bonds15

About cyclooctyl (2S,3S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]-3-methylpentanoate

cyclooctyl (2S,3S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]-3-methylpentanoate (PubChem CID 166703806) has the molecular formula C51H56N2O5S and a molecular weight of 809.09 g/mol. Its IUPAC name is cyclooctyl (2S,3S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]-3-methylpentanoate.

Molecular Properties

Compound Namecyclooctyl (2S,3S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]-3-methylpentanoate
PubChem CID166703806
Molecular FormulaC51H56N2O5S
Molecular Weight809.09 g/mol
Exact Mass808.39
IUPAC Namecyclooctyl (2S,3S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]-3-methylpentanoate
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC1CCCCCCC1
InChIInChI=1S/C51H56N2O5S/c1-3-36(2)47(49(55)58-40-28-16-5-4-6-17-29-40)53-48(54)46(52-50(56)57-34-45-43-32-20-18-30-41(43)42-31-19-21-33-44(42)45)35-59-51(37-22-10-7-11-23-37,38-24-12-8-13-25-38)39-26-14-9-15-27-39/h7-15,18-27,30-33,36,40,45-47H,3-6,16-17,28-29,34-35H2,1-2H3,(H,52,56)(H,53,54)/t36-,46-,47-/m0/s1
InChIKeyABPXUHXYWNEGSW-GKBSYGSLSA-N
XLogP10.81
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.09
LogP ≤ 510.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze cyclooctyl (2S,3S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]-3-methylpentanoate with MolForge

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Related Compounds

9H-fluoren-9-ylmethyl N-[(2R)-1-(cyclohexylamino)-1-oxo-3-tritylsulfanylpropan-2-yl]carbamate
CID 118626870
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoate
CID 145269584
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoic acid
CID 7168037
(4-ethoxyphenyl)methyl (2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]-3-tritylsulfanylpropanoate
CID 59625103
methyl 2-[[(2R)-2-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-methylbutanoyl]amino]acetate
CID 87352571
methyl (2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-[(4-methoxyphenyl)-diphenylmethyl]sulfanylpropanoate
CID 101057472
prop-2-enyl (2R)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-3-tritylsulfanylpropanoate
CID 11308603
cyclopentyl (2R)-3-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 122539263
(2R)-2-amino-2-methyl-3-sulfanylpropanoic acid;2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoic acid
CID 87985260
tert-butyl N-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxo-1-[[(2S)-1-oxo-1-[[(2R)-3-oxo-1-tritylsulfanylbutan-2-yl]amino]butan-2-yl]amino]propan-2-yl]carbamate
CID 59222902
methyl (2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]-3-(4-nitrophenyl)propanoate
CID 46842149
9H-fluoren-9-ylmethyl N-(1-oxo-3-tritylsulfanylpropan-2-yl)carbamate
CID 75982876

Frequently Asked Questions

What is the IUPAC name of cyclooctyl (2S,3S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]-3-methylpentanoate?
The IUPAC name of cyclooctyl (2S,3S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]-3-methylpentanoate (CID 166703806) is cyclooctyl (2S,3S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]-3-methylpentanoate.
What is the SMILES notation for cyclooctyl (2S,3S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]-3-methylpentanoate?
The canonical SMILES for cyclooctyl (2S,3S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]-3-methylpentanoate is CC[C@H](C)[C@H](NC(=O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC1CCCCCCC1.
What is the InChIKey of cyclooctyl (2S,3S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]-3-methylpentanoate?
The InChIKey is ABPXUHXYWNEGSW-GKBSYGSLSA-N. The full InChI is InChI=1S/C51H56N2O5S/c1-3-36(2)47(49(55)58-40-28-16-5-4-6-17-29-40)53-48(54)46(52-50(56)57-34-45-43-32-20-18-30-41(43)42-31-19-21-33-44(42)45)35-59-51(37-22-10-7-11-23-37,38-24-12-8-13-25-38)39-26-14-9-15-27-39/h7-15,18-27,30-33,36,40,45-47H,3-6,16-17,28-29,34-35H2,1-2H3,(H,52,56)(H,53,54)/t36-,46-,47-/m0/s1.
What are the key properties of cyclooctyl (2S,3S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]-3-methylpentanoate?
cyclooctyl (2S,3S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]-3-methylpentanoate has a molecular weight of 809.09 g/mol, XLogP of 10.81, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclooctyl (2S,3S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]-3-methylpentanoate is sourced from PubChem (CID 166703806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).