[(2S)-1-[2-[2-[2-[[3-methyl-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]butoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamoyloxy]-3-methylsulfanylcarbonyloxypropan-2-yl] 2,4-dimethylpentanoate

C31H58N2O12S — CID 155223149

IUPAC[(2S)-1-[2-[2-[2-[[3-methyl-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]butoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamoyloxy]-3-methylsulfanylcarbonyloxypropan-2-yl] 2,4-dimethylpentanoate
SMILESCSC(=O)OC[C@H](COC(=O)NCCOCCOCCNC(=O)OCCC(C)(C)OCCOC(C)(C)C)OC(=O)C(C)CC(C)C
InChIInChI=1S/C31H58N2O12S/c1-23(2)20-24(3)26(34)45-25(22-42-29(37)46-9)21-41-28(36)33-12-15-39-17-16-38-14-11-32-27(35)40-13-10-31(7,8)44-19-18-43-30(4,5)6/h23-25H,10-22H2,1-9H3,(H,32,35)(H,33,36)/t24?,25-/m0/s1
InChIKeyTYRGJSBWPPCKIN-BBMPLOMVSA-N
MW682.87 g/mol
LogP4.57
Rot. Bonds24

About [(2S)-1-[2-[2-[2-[[3-methyl-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]butoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamoyloxy]-3-methylsulfanylcarbonyloxypropan-2-yl] 2,4-dimethylpentanoate

[(2S)-1-[2-[2-[2-[[3-methyl-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]butoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamoyloxy]-3-methylsulfanylcarbonyloxypropan-2-yl] 2,4-dimethylpentanoate (PubChem CID 155223149) has the molecular formula C31H58N2O12S and a molecular weight of 682.87 g/mol. Its IUPAC name is [(2S)-1-[2-[2-[2-[[3-methyl-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]butoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamoyloxy]-3-methylsulfanylcarbonyloxypropan-2-yl] 2,4-dimethylpentanoate.

Molecular Properties

Compound Name[(2S)-1-[2-[2-[2-[[3-methyl-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]butoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamoyloxy]-3-methylsulfanylcarbonyloxypropan-2-yl] 2,4-dimethylpentanoate
PubChem CID155223149
Molecular FormulaC31H58N2O12S
Molecular Weight682.87 g/mol
Exact Mass682.37
IUPAC Name[(2S)-1-[2-[2-[2-[[3-methyl-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]butoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamoyloxy]-3-methylsulfanylcarbonyloxypropan-2-yl] 2,4-dimethylpentanoate
SMILESCSC(=O)OC[C@H](COC(=O)NCCOCCOCCNC(=O)OCCC(C)(C)OCCOC(C)(C)C)OC(=O)C(C)CC(C)C
InChIInChI=1S/C31H58N2O12S/c1-23(2)20-24(3)26(34)45-25(22-42-29(37)46-9)21-41-28(36)33-12-15-39-17-16-38-14-11-32-27(35)40-13-10-31(7,8)44-19-18-43-30(4,5)6/h23-25H,10-22H2,1-9H3,(H,32,35)(H,33,36)/t24?,25-/m0/s1
InChIKeyTYRGJSBWPPCKIN-BBMPLOMVSA-N
XLogP4.57
TPSA166.18 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds24
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.87
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

[3-[2-[2-[2-[[3-methyl-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]butoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamoyloxy]-2-(2,2,4,4-tetramethylpentanoyloxy)propyl] 2,2,4,4-tetramethylhexanoate
CID 123556129
(2S)-4-methyl-2-(methylamino)-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]pentanamide
CID 146517704
2,3-dioctadecoxypropyl N-[3-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxypropyl]carbamate
CID 138458679
2-methylpropyl N-[2-[2-[2-[2-[(3-ethylsulfanyl-3-methylbutanoyl)amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 139307746
[3-[2-[2-[2-[(4-hydroxy-2-methylbutan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylcarbamoyloxy]-2-octadecanoyloxypropyl] octadecanoate
CID 143615360
tert-butyl N-[2-[2-[2-[2-(2-aminoethoxy)ethoxycarbonylamino]ethoxy]ethoxy]ethyl]carbamate
CID 138695989
tert-butyl N-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 154659295
2-[2-[2-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate
CID 89421745
2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethyl N-[2-(2-hydroxyethoxy)ethyl]carbamate
CID 138694078
2-methylpentyl N-[2-[2-[2-[2-[(3-methyl-3-methylsulfanylbutanoyl)amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 139307987
2-methylpropyl N-[2-(4-methyl-3-oxopentoxy)ethyl]carbamate
CID 134572737
2,2-dimethylpentadecanal;methanol;[2-methoxy-3-[2-[2-[2-[[2-methyl-2-(2-methylpropoxy)propoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamoyloxy]propyl] 2,2-dimethylpentadecanoate
CID 167473851

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-[2-[2-[[3-methyl-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]butoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamoyloxy]-3-methylsulfanylcarbonyloxypropan-2-yl] 2,4-dimethylpentanoate?
The IUPAC name of [(2S)-1-[2-[2-[2-[[3-methyl-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]butoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamoyloxy]-3-methylsulfanylcarbonyloxypropan-2-yl] 2,4-dimethylpentanoate (CID 155223149) is [(2S)-1-[2-[2-[2-[[3-methyl-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]butoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamoyloxy]-3-methylsulfanylcarbonyloxypropan-2-yl] 2,4-dimethylpentanoate.
What is the SMILES notation for [(2S)-1-[2-[2-[2-[[3-methyl-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]butoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamoyloxy]-3-methylsulfanylcarbonyloxypropan-2-yl] 2,4-dimethylpentanoate?
The canonical SMILES for [(2S)-1-[2-[2-[2-[[3-methyl-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]butoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamoyloxy]-3-methylsulfanylcarbonyloxypropan-2-yl] 2,4-dimethylpentanoate is CSC(=O)OC[C@H](COC(=O)NCCOCCOCCNC(=O)OCCC(C)(C)OCCOC(C)(C)C)OC(=O)C(C)CC(C)C.
What is the InChIKey of [(2S)-1-[2-[2-[2-[[3-methyl-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]butoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamoyloxy]-3-methylsulfanylcarbonyloxypropan-2-yl] 2,4-dimethylpentanoate?
The InChIKey is TYRGJSBWPPCKIN-BBMPLOMVSA-N. The full InChI is InChI=1S/C31H58N2O12S/c1-23(2)20-24(3)26(34)45-25(22-42-29(37)46-9)21-41-28(36)33-12-15-39-17-16-38-14-11-32-27(35)40-13-10-31(7,8)44-19-18-43-30(4,5)6/h23-25H,10-22H2,1-9H3,(H,32,35)(H,33,36)/t24?,25-/m0/s1.
What are the key properties of [(2S)-1-[2-[2-[2-[[3-methyl-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]butoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamoyloxy]-3-methylsulfanylcarbonyloxypropan-2-yl] 2,4-dimethylpentanoate?
[(2S)-1-[2-[2-[2-[[3-methyl-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]butoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamoyloxy]-3-methylsulfanylcarbonyloxypropan-2-yl] 2,4-dimethylpentanoate has a molecular weight of 682.87 g/mol, XLogP of 4.57, 24 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-[2-[2-[[3-methyl-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]butoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamoyloxy]-3-methylsulfanylcarbonyloxypropan-2-yl] 2,4-dimethylpentanoate is sourced from PubChem (CID 155223149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).