[(2R)-2-dodecanoyloxy-3-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[5-(9H-fluoren-9-ylmethoxycarbonylamino)pentylamino]-3-oxopropyl]sulfanylpropyl] dodecanoate

C65H89N3O9S — CID 89428020

IUPAC[(2R)-2-dodecanoyloxy-3-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[5-(9H-fluoren-9-ylmethoxycarbonylamino)pentylamino]-3-oxopropyl]sulfanylpropyl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OC[C@H](CSC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCCCCCNC(=O)OCC1c2ccccc2-c2ccccc21)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C65H89N3O9S/c1-3-5-7-9-11-13-15-17-20-40-61(69)74-44-49(77-62(70)41-21-18-16-14-12-10-8-6-4-2)47-78-48-60(68-65(73)76-46-59-56-38-28-24-34-52(56)53-35-25-29-39-57(53)59)63(71)66-42-30-19-31-43-67-64(72)75-45-58-54-36-26-22-32-50(54)51-33-23-27-37-55(51)58/h22-29,32-39,49,58-60H,3-21,30-31,40-48H2,1-2H3,(H,66,71)(H,67,72)(H,68,73)/t49-,60+/m1/s1
InChIKeyHORCUIHOFOLIAG-IKICSLNVSA-N
MW1088.51 g/mol
LogP14.75
Rot. Bonds39

About [(2R)-2-dodecanoyloxy-3-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[5-(9H-fluoren-9-ylmethoxycarbonylamino)pentylamino]-3-oxopropyl]sulfanylpropyl] dodecanoate

[(2R)-2-dodecanoyloxy-3-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[5-(9H-fluoren-9-ylmethoxycarbonylamino)pentylamino]-3-oxopropyl]sulfanylpropyl] dodecanoate (PubChem CID 89428020) has the molecular formula C65H89N3O9S and a molecular weight of 1088.51 g/mol. Its IUPAC name is [(2R)-2-dodecanoyloxy-3-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[5-(9H-fluoren-9-ylmethoxycarbonylamino)pentylamino]-3-oxopropyl]sulfanylpropyl] dodecanoate.

Molecular Properties

Compound Name[(2R)-2-dodecanoyloxy-3-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[5-(9H-fluoren-9-ylmethoxycarbonylamino)pentylamino]-3-oxopropyl]sulfanylpropyl] dodecanoate
PubChem CID89428020
Molecular FormulaC65H89N3O9S
Molecular Weight1088.51 g/mol
Exact Mass1087.63
IUPAC Name[(2R)-2-dodecanoyloxy-3-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[5-(9H-fluoren-9-ylmethoxycarbonylamino)pentylamino]-3-oxopropyl]sulfanylpropyl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OC[C@H](CSC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCCCCCNC(=O)OCC1c2ccccc2-c2ccccc21)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C65H89N3O9S/c1-3-5-7-9-11-13-15-17-20-40-61(69)74-44-49(77-62(70)41-21-18-16-14-12-10-8-6-4-2)47-78-48-60(68-65(73)76-46-59-56-38-28-24-34-52(56)53-35-25-29-39-57(53)59)63(71)66-42-30-19-31-43-67-64(72)75-45-58-54-36-26-22-32-50(54)51-33-23-27-37-55(51)58/h22-29,32-39,49,58-60H,3-21,30-31,40-48H2,1-2H3,(H,66,71)(H,67,72)(H,68,73)/t49-,60+/m1/s1
InChIKeyHORCUIHOFOLIAG-IKICSLNVSA-N
XLogP14.75
TPSA158.36 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds39
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001088.51
LogP ≤ 514.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2R)-2-dodecanoyloxy-3-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[5-(9H-fluoren-9-ylmethoxycarbonylamino)pentylamino]-3-oxopropyl]sulfanylpropyl] dodecanoate 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)-3-[3-[4-(3-aminopropoxy)butoxy]propylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropyl]sulfanyl-2-dodecanoyloxypropyl] dodecanoate
CID 87390692
(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
[(2R)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate
CID 10486041
(2R)-3-[(2S)-2-dodecanoyloxy-3-dodecoxypropyl]sulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 67400856
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
[(2S)-3-[(2R)-3-[[1-(3-diethoxyphosphorylpropoxymethyl)cyclopropyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropyl]sulfanyl-2-dodecanoyloxypropyl] dodecanoate
CID 87386527
[(2R)-3-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxycarbonylamino]ethoxy-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate
CID 172948556
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
ethyl 5-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate
CID 157220460
9H-fluoren-9-ylmethyl N-[1-(octadecylamino)-1-oxopropan-2-yl]carbamate
CID 102097431

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-dodecanoyloxy-3-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[5-(9H-fluoren-9-ylmethoxycarbonylamino)pentylamino]-3-oxopropyl]sulfanylpropyl] dodecanoate?
The IUPAC name of [(2R)-2-dodecanoyloxy-3-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[5-(9H-fluoren-9-ylmethoxycarbonylamino)pentylamino]-3-oxopropyl]sulfanylpropyl] dodecanoate (CID 89428020) is [(2R)-2-dodecanoyloxy-3-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[5-(9H-fluoren-9-ylmethoxycarbonylamino)pentylamino]-3-oxopropyl]sulfanylpropyl] dodecanoate.
What is the SMILES notation for [(2R)-2-dodecanoyloxy-3-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[5-(9H-fluoren-9-ylmethoxycarbonylamino)pentylamino]-3-oxopropyl]sulfanylpropyl] dodecanoate?
The canonical SMILES for [(2R)-2-dodecanoyloxy-3-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[5-(9H-fluoren-9-ylmethoxycarbonylamino)pentylamino]-3-oxopropyl]sulfanylpropyl] dodecanoate is CCCCCCCCCCCC(=O)OC[C@H](CSC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCCCCCNC(=O)OCC1c2ccccc2-c2ccccc21)OC(=O)CCCCCCCCCCC.
What is the InChIKey of [(2R)-2-dodecanoyloxy-3-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[5-(9H-fluoren-9-ylmethoxycarbonylamino)pentylamino]-3-oxopropyl]sulfanylpropyl] dodecanoate?
The InChIKey is HORCUIHOFOLIAG-IKICSLNVSA-N. The full InChI is InChI=1S/C65H89N3O9S/c1-3-5-7-9-11-13-15-17-20-40-61(69)74-44-49(77-62(70)41-21-18-16-14-12-10-8-6-4-2)47-78-48-60(68-65(73)76-46-59-56-38-28-24-34-52(56)53-35-25-29-39-57(53)59)63(71)66-42-30-19-31-43-67-64(72)75-45-58-54-36-26-22-32-50(54)51-33-23-27-37-55(51)58/h22-29,32-39,49,58-60H,3-21,30-31,40-48H2,1-2H3,(H,66,71)(H,67,72)(H,68,73)/t49-,60+/m1/s1.
What are the key properties of [(2R)-2-dodecanoyloxy-3-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[5-(9H-fluoren-9-ylmethoxycarbonylamino)pentylamino]-3-oxopropyl]sulfanylpropyl] dodecanoate?
[(2R)-2-dodecanoyloxy-3-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[5-(9H-fluoren-9-ylmethoxycarbonylamino)pentylamino]-3-oxopropyl]sulfanylpropyl] dodecanoate has a molecular weight of 1088.51 g/mol, XLogP of 14.75, 39 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-dodecanoyloxy-3-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[5-(9H-fluoren-9-ylmethoxycarbonylamino)pentylamino]-3-oxopropyl]sulfanylpropyl] dodecanoate is sourced from PubChem (CID 89428020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).