9H-fluoren-9-ylmethyl N-[11-[11-(9H-fluoren-9-ylmethoxycarbonylamino)undecyldisulfanyl]undecyl]carbamate

C52H68N2O4S2 — CID 139936018

IUPAC9H-fluoren-9-ylmethyl N-[11-[11-(9H-fluoren-9-ylmethoxycarbonylamino)undecyldisulfanyl]undecyl]carbamate
SMILESO=C(NCCCCCCCCCCCSSCCCCCCCCCCCNC(=O)OCC1c2ccccc2-c2ccccc21)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C52H68N2O4S2/c55-51(57-39-49-45-31-19-15-27-41(45)42-28-16-20-32-46(42)49)53-35-23-11-7-3-1-5-9-13-25-37-59-60-38-26-14-10-6-2-4-8-12-24-36-54-52(56)58-40-50-47-33-21-17-29-43(47)44-30-18-22-34-48(44)50/h15-22,27-34,49-50H,1-14,23-26,35-40H2,(H,53,55)(H,54,56)
InChIKeyXIDKJNMWAFUTHG-UHFFFAOYSA-N
MW849.26 g/mol
LogP14.47
Rot. Bonds29

About 9H-fluoren-9-ylmethyl N-[11-[11-(9H-fluoren-9-ylmethoxycarbonylamino)undecyldisulfanyl]undecyl]carbamate

9H-fluoren-9-ylmethyl N-[11-[11-(9H-fluoren-9-ylmethoxycarbonylamino)undecyldisulfanyl]undecyl]carbamate (PubChem CID 139936018) has the molecular formula C52H68N2O4S2 and a molecular weight of 849.26 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[11-[11-(9H-fluoren-9-ylmethoxycarbonylamino)undecyldisulfanyl]undecyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[11-[11-(9H-fluoren-9-ylmethoxycarbonylamino)undecyldisulfanyl]undecyl]carbamate
PubChem CID139936018
Molecular FormulaC52H68N2O4S2
Molecular Weight849.26 g/mol
Exact Mass848.46
IUPAC Name9H-fluoren-9-ylmethyl N-[11-[11-(9H-fluoren-9-ylmethoxycarbonylamino)undecyldisulfanyl]undecyl]carbamate
SMILESO=C(NCCCCCCCCCCCSSCCCCCCCCCCCNC(=O)OCC1c2ccccc2-c2ccccc21)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C52H68N2O4S2/c55-51(57-39-49-45-31-19-15-27-41(45)42-28-16-20-32-46(42)49)53-35-23-11-7-3-1-5-9-13-25-37-59-60-38-26-14-10-6-2-4-8-12-24-36-54-52(56)58-40-50-47-33-21-17-29-43(47)44-30-18-22-34-48(44)50/h15-22,27-34,49-50H,1-14,23-26,35-40H2,(H,53,55)(H,54,56)
InChIKeyXIDKJNMWAFUTHG-UHFFFAOYSA-N
XLogP14.47
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds29
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.26
LogP ≤ 514.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

9H-fluoren-9-ylmethyl N-(12-aminododecyl)carbamate
CID 139208955
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9H-fluoren-9-ylmethyl N-(9-aminononyl)carbamate;hydrochloride
CID 139208949
6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl 6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 21043295
S-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl] ethanethioate
CID 23597232
9H-fluoren-9-ylmethyl N-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]ethyl]carbamate
CID 167387335
9H-fluoren-9-ylmethyl N-[5-[(2-methylpropan-2-yl)oxy]pentyl]carbamate
CID 176788717
2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)butylamino]acetic acid;hydrochloride
CID 134830437
9H-fluoren-9-ylmethyl N-(4,4-difluorobutyl)carbamate
CID 164675149
9H-fluoren-9-ylmethyl N-[3-(3-aminopropoxy)propyl]carbamate
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9H-fluoren-9-ylmethyl N-(5,6-dihydroxyhexyl)carbamate
CID 22492775
9H-fluoren-9-ylmethyl N-(6-amino-4-hydroxy-5,6-dioxohexyl)carbamate
CID 145385577

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[11-[11-(9H-fluoren-9-ylmethoxycarbonylamino)undecyldisulfanyl]undecyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[11-[11-(9H-fluoren-9-ylmethoxycarbonylamino)undecyldisulfanyl]undecyl]carbamate (CID 139936018) is 9H-fluoren-9-ylmethyl N-[11-[11-(9H-fluoren-9-ylmethoxycarbonylamino)undecyldisulfanyl]undecyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[11-[11-(9H-fluoren-9-ylmethoxycarbonylamino)undecyldisulfanyl]undecyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[11-[11-(9H-fluoren-9-ylmethoxycarbonylamino)undecyldisulfanyl]undecyl]carbamate is O=C(NCCCCCCCCCCCSSCCCCCCCCCCCNC(=O)OCC1c2ccccc2-c2ccccc21)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[11-[11-(9H-fluoren-9-ylmethoxycarbonylamino)undecyldisulfanyl]undecyl]carbamate?
The InChIKey is XIDKJNMWAFUTHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H68N2O4S2/c55-51(57-39-49-45-31-19-15-27-41(45)42-28-16-20-32-46(42)49)53-35-23-11-7-3-1-5-9-13-25-37-59-60-38-26-14-10-6-2-4-8-12-24-36-54-52(56)58-40-50-47-33-21-17-29-43(47)44-30-18-22-34-48(44)50/h15-22,27-34,49-50H,1-14,23-26,35-40H2,(H,53,55)(H,54,56).
What are the key properties of 9H-fluoren-9-ylmethyl N-[11-[11-(9H-fluoren-9-ylmethoxycarbonylamino)undecyldisulfanyl]undecyl]carbamate?
9H-fluoren-9-ylmethyl N-[11-[11-(9H-fluoren-9-ylmethoxycarbonylamino)undecyldisulfanyl]undecyl]carbamate has a molecular weight of 849.26 g/mol, XLogP of 14.47, 29 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[11-[11-(9H-fluoren-9-ylmethoxycarbonylamino)undecyldisulfanyl]undecyl]carbamate is sourced from PubChem (CID 139936018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).