[(2S)-3-[(2R)-3-[[1-(3-diethoxyphosphorylpropoxymethyl)cyclopropyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropyl]sulfanyl-2-dodecanoyloxypropyl] dodecanoate

C56H89N2O11PS — CID 87386527

IUPAC[(2S)-3-[(2R)-3-[[1-(3-diethoxyphosphorylpropoxymethyl)cyclopropyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropyl]sulfanyl-2-dodecanoyloxypropyl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OC[C@@H](CSC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC1(COCCCP(=O)(OCC)OCC)CC1)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C56H89N2O11PS/c1-5-9-11-13-15-17-19-21-23-34-52(59)65-40-45(69-53(60)35-24-22-20-18-16-14-12-10-6-2)42-71-43-51(54(61)58-56(36-37-56)44-64-38-29-39-70(63,67-7-3)68-8-4)57-55(62)66-41-50-48-32-27-25-30-46(48)47-31-26-28-33-49(47)50/h25-28,30-33,45,50-51H,5-24,29,34-44H2,1-4H3,(H,57,62)(H,58,61)/t45-,51-/m0/s1
InChIKeyYSHMVJFTMKDTBV-OUBUFZLKSA-N
MW1029.37 g/mol
LogP13.25
Rot. Bonds42

About [(2S)-3-[(2R)-3-[[1-(3-diethoxyphosphorylpropoxymethyl)cyclopropyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropyl]sulfanyl-2-dodecanoyloxypropyl] dodecanoate

[(2S)-3-[(2R)-3-[[1-(3-diethoxyphosphorylpropoxymethyl)cyclopropyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropyl]sulfanyl-2-dodecanoyloxypropyl] dodecanoate (PubChem CID 87386527) has the molecular formula C56H89N2O11PS and a molecular weight of 1029.37 g/mol. Its IUPAC name is [(2S)-3-[(2R)-3-[[1-(3-diethoxyphosphorylpropoxymethyl)cyclopropyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropyl]sulfanyl-2-dodecanoyloxypropyl] dodecanoate.

Molecular Properties

Compound Name[(2S)-3-[(2R)-3-[[1-(3-diethoxyphosphorylpropoxymethyl)cyclopropyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropyl]sulfanyl-2-dodecanoyloxypropyl] dodecanoate
PubChem CID87386527
Molecular FormulaC56H89N2O11PS
Molecular Weight1029.37 g/mol
Exact Mass1028.59
IUPAC Name[(2S)-3-[(2R)-3-[[1-(3-diethoxyphosphorylpropoxymethyl)cyclopropyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropyl]sulfanyl-2-dodecanoyloxypropyl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OC[C@@H](CSC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC1(COCCCP(=O)(OCC)OCC)CC1)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C56H89N2O11PS/c1-5-9-11-13-15-17-19-21-23-34-52(59)65-40-45(69-53(60)35-24-22-20-18-16-14-12-10-6-2)42-71-43-51(54(61)58-56(36-37-56)44-64-38-29-39-70(63,67-7-3)68-8-4)57-55(62)66-41-50-48-32-27-25-30-46(48)47-31-26-28-33-49(47)50/h25-28,30-33,45,50-51H,5-24,29,34-44H2,1-4H3,(H,57,62)(H,58,61)/t45-,51-/m0/s1
InChIKeyYSHMVJFTMKDTBV-OUBUFZLKSA-N
XLogP13.25
TPSA164.79 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds42
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001029.37
LogP ≤ 513.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(2S)-3-[(2R)-3-[[1-(3-diethoxyphosphorylpropoxymethyl)cyclopropyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropyl]sulfanyl-2-dodecanoyloxypropyl] dodecanoate with MolForge

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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
[(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-[(2R)-3-[3-[4-(3-aminopropoxy)butoxy]propylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropyl]sulfanyl-2-dodecanoyloxypropyl] dodecanoate
CID 87390692
[(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
3-[[1-[[(2R)-3-[(2R)-2-acetyloxy-3-dodecanoyloxypropyl]sulfanyl-2-aminopropanoyl]amino]cyclopropyl]methoxy]propylphosphonic acid
CID 121440372
3-[[1-[[(2R)-2-amino-3-[(2R)-2,3-di(dodecanoyloxy)propyl]sulfanylpropyl]amino]cyclopropyl]methoxy]propylphosphonic acid
CID 67415779
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
[(2R)-3-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxycarbonylamino]ethoxy-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate
CID 172948556

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[(2R)-3-[[1-(3-diethoxyphosphorylpropoxymethyl)cyclopropyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropyl]sulfanyl-2-dodecanoyloxypropyl] dodecanoate?
The IUPAC name of [(2S)-3-[(2R)-3-[[1-(3-diethoxyphosphorylpropoxymethyl)cyclopropyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropyl]sulfanyl-2-dodecanoyloxypropyl] dodecanoate (CID 87386527) is [(2S)-3-[(2R)-3-[[1-(3-diethoxyphosphorylpropoxymethyl)cyclopropyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropyl]sulfanyl-2-dodecanoyloxypropyl] dodecanoate.
What is the SMILES notation for [(2S)-3-[(2R)-3-[[1-(3-diethoxyphosphorylpropoxymethyl)cyclopropyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropyl]sulfanyl-2-dodecanoyloxypropyl] dodecanoate?
The canonical SMILES for [(2S)-3-[(2R)-3-[[1-(3-diethoxyphosphorylpropoxymethyl)cyclopropyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropyl]sulfanyl-2-dodecanoyloxypropyl] dodecanoate is CCCCCCCCCCCC(=O)OC[C@@H](CSC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC1(COCCCP(=O)(OCC)OCC)CC1)OC(=O)CCCCCCCCCCC.
What is the InChIKey of [(2S)-3-[(2R)-3-[[1-(3-diethoxyphosphorylpropoxymethyl)cyclopropyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropyl]sulfanyl-2-dodecanoyloxypropyl] dodecanoate?
The InChIKey is YSHMVJFTMKDTBV-OUBUFZLKSA-N. The full InChI is InChI=1S/C56H89N2O11PS/c1-5-9-11-13-15-17-19-21-23-34-52(59)65-40-45(69-53(60)35-24-22-20-18-16-14-12-10-6-2)42-71-43-51(54(61)58-56(36-37-56)44-64-38-29-39-70(63,67-7-3)68-8-4)57-55(62)66-41-50-48-32-27-25-30-46(48)47-31-26-28-33-49(47)50/h25-28,30-33,45,50-51H,5-24,29,34-44H2,1-4H3,(H,57,62)(H,58,61)/t45-,51-/m0/s1.
What are the key properties of [(2S)-3-[(2R)-3-[[1-(3-diethoxyphosphorylpropoxymethyl)cyclopropyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropyl]sulfanyl-2-dodecanoyloxypropyl] dodecanoate?
[(2S)-3-[(2R)-3-[[1-(3-diethoxyphosphorylpropoxymethyl)cyclopropyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropyl]sulfanyl-2-dodecanoyloxypropyl] dodecanoate has a molecular weight of 1029.37 g/mol, XLogP of 13.25, 42 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[(2R)-3-[[1-(3-diethoxyphosphorylpropoxymethyl)cyclopropyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropyl]sulfanyl-2-dodecanoyloxypropyl] dodecanoate is sourced from PubChem (CID 87386527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).