[(2R)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate

C57H91NO8S — CID 10486041

IUPAC[(2R)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H](CSC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC(C)(C)C)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C57H91NO8S/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-40-53(59)63-42-46(65-54(60)41-31-29-27-25-23-21-19-17-15-13-11-9-7-2)44-67-45-52(55(61)66-57(3,4)5)58-56(62)64-43-51-49-38-34-32-36-47(49)48-37-33-35-39-50(48)51/h32-39,46,51-52H,6-31,40-45H2,1-5H3,(H,58,62)/t46-,52-/m1/s1
InChIKeyJNQFIHKOSADTKL-APPSDKMUSA-N
MW950.42 g/mol
LogP15.39
Rot. Bonds39

About [(2R)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate

[(2R)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate (PubChem CID 10486041) has the molecular formula C57H91NO8S and a molecular weight of 950.42 g/mol. Its IUPAC name is [(2R)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate.

Molecular Properties

Compound Name[(2R)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate
PubChem CID10486041
Molecular FormulaC57H91NO8S
Molecular Weight950.42 g/mol
Exact Mass949.65
IUPAC Name[(2R)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H](CSC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC(C)(C)C)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C57H91NO8S/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-40-53(59)63-42-46(65-54(60)41-31-29-27-25-23-21-19-17-15-13-11-9-7-2)44-67-45-52(55(61)66-57(3,4)5)58-56(62)64-43-51-49-38-34-32-36-47(49)48-37-33-35-39-50(48)51/h32-39,46,51-52H,6-31,40-45H2,1-5H3,(H,58,62)/t46-,52-/m1/s1
InChIKeyJNQFIHKOSADTKL-APPSDKMUSA-N
XLogP15.39
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds39
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500950.42
LogP ≤ 515.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(2R)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-3-[(2R)-2,3-di(octadecanoyloxy)propyl]sulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 10350902
(2S)-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 10485905
ditert-butyl (2S)-2-[[2-[[2-[[2-[[(2R)-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]pentanedioate
CID 10329054
[(2R)-2-dodecanoyloxy-3-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[5-(9H-fluoren-9-ylmethoxycarbonylamino)pentylamino]-3-oxopropyl]sulfanylpropyl] dodecanoate
CID 89428020
(2R)-3-[(2S)-2-dodecanoyloxy-3-dodecoxypropyl]sulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 67400856
[(2R)-3-[(2R)-3-[3-[4-(3-aminopropoxy)butoxy]propylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropyl]sulfanyl-2-dodecanoyloxypropyl] dodecanoate
CID 87390692
tert-butyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-propylsulfanylpropanoate
CID 123300059
[(2R)-2-hexadecanoyloxy-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenacyloxypropyl]sulfanylpropyl] hexadecanoate
CID 140870386
tert-butyl (2R)-3-[(2R)-2-azido-3-hexadecoxypropyl]sulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 86678275
3-(2-decanoyloxyethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 155271432
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-octadecanoyloxyethylsulfanyl)propanoic acid
CID 155271428
[(2S)-3-[(2R)-3-[[1-(3-diethoxyphosphorylpropoxymethyl)cyclopropyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropyl]sulfanyl-2-dodecanoyloxypropyl] dodecanoate
CID 87386527

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate?
The IUPAC name of [(2R)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate (CID 10486041) is [(2R)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate.
What is the SMILES notation for [(2R)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate?
The canonical SMILES for [(2R)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC[C@H](CSC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC(C)(C)C)OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of [(2R)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate?
The InChIKey is JNQFIHKOSADTKL-APPSDKMUSA-N. The full InChI is InChI=1S/C57H91NO8S/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-40-53(59)63-42-46(65-54(60)41-31-29-27-25-23-21-19-17-15-13-11-9-7-2)44-67-45-52(55(61)66-57(3,4)5)58-56(62)64-43-51-49-38-34-32-36-47(49)48-37-33-35-39-50(48)51/h32-39,46,51-52H,6-31,40-45H2,1-5H3,(H,58,62)/t46-,52-/m1/s1.
What are the key properties of [(2R)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate?
[(2R)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate has a molecular weight of 950.42 g/mol, XLogP of 15.39, 39 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate is sourced from PubChem (CID 10486041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).