[(2R,3R)-1,1-dioxo-2-propan-2-ylthiolan-3-yl] (2R,4S)-5-[(2S)-4-(1,3-benzodioxol-4-yl)-2-(tert-butylcarbamoyl)piperazin-1-yl]-2-benzyl-4-hydroxypentanoate

C35H49N3O8S — CID 10327151

IUPAC[(2R,3R)-1,1-dioxo-2-propan-2-ylthiolan-3-yl] (2R,4S)-5-[(2S)-4-(1,3-benzodioxol-4-yl)-2-(tert-butylcarbamoyl)piperazin-1-yl]-2-benzyl-4-hydroxypentanoate
SMILESCC(C)[C@@H]1[C@H](OC(=O)[C@H](Cc2ccccc2)C[C@H](O)CN2CCN(c3cccc4c3OCO4)C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O
InChIInChI=1S/C35H49N3O8S/c1-23(2)32-30(14-17-47(32,42)43)46-34(41)25(18-24-10-7-6-8-11-24)19-26(39)20-37-15-16-38(21-28(37)33(40)36-35(3,4)5)27-12-9-13-29-31(27)45-22-44-29/h6-13,23,25-26,28,30,32,39H,14-22H2,1-5H3,(H,36,40)/t25-,26+,28+,30-,32-/m1/s1
InChIKeyKHVAHLOWLQBJBK-FVAWMTHSSA-N
MW671.86 g/mol
LogP3.19
Rot. Bonds11

About [(2R,3R)-1,1-dioxo-2-propan-2-ylthiolan-3-yl] (2R,4S)-5-[(2S)-4-(1,3-benzodioxol-4-yl)-2-(tert-butylcarbamoyl)piperazin-1-yl]-2-benzyl-4-hydroxypentanoate

[(2R,3R)-1,1-dioxo-2-propan-2-ylthiolan-3-yl] (2R,4S)-5-[(2S)-4-(1,3-benzodioxol-4-yl)-2-(tert-butylcarbamoyl)piperazin-1-yl]-2-benzyl-4-hydroxypentanoate (PubChem CID 10327151) has the molecular formula C35H49N3O8S and a molecular weight of 671.86 g/mol. Its IUPAC name is [(2R,3R)-1,1-dioxo-2-propan-2-ylthiolan-3-yl] (2R,4S)-5-[(2S)-4-(1,3-benzodioxol-4-yl)-2-(tert-butylcarbamoyl)piperazin-1-yl]-2-benzyl-4-hydroxypentanoate.

Molecular Properties

Compound Name[(2R,3R)-1,1-dioxo-2-propan-2-ylthiolan-3-yl] (2R,4S)-5-[(2S)-4-(1,3-benzodioxol-4-yl)-2-(tert-butylcarbamoyl)piperazin-1-yl]-2-benzyl-4-hydroxypentanoate
PubChem CID10327151
Molecular FormulaC35H49N3O8S
Molecular Weight671.86 g/mol
Exact Mass671.32
IUPAC Name[(2R,3R)-1,1-dioxo-2-propan-2-ylthiolan-3-yl] (2R,4S)-5-[(2S)-4-(1,3-benzodioxol-4-yl)-2-(tert-butylcarbamoyl)piperazin-1-yl]-2-benzyl-4-hydroxypentanoate
SMILESCC(C)[C@@H]1[C@H](OC(=O)[C@H](Cc2ccccc2)C[C@H](O)CN2CCN(c3cccc4c3OCO4)C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O
InChIInChI=1S/C35H49N3O8S/c1-23(2)32-30(14-17-47(32,42)43)46-34(41)25(18-24-10-7-6-8-11-24)19-26(39)20-37-15-16-38(21-28(37)33(40)36-35(3,4)5)27-12-9-13-29-31(27)45-22-44-29/h6-13,23,25-26,28,30,32,39H,14-22H2,1-5H3,(H,36,40)/t25-,26+,28+,30-,32-/m1/s1
InChIKeyKHVAHLOWLQBJBK-FVAWMTHSSA-N
XLogP3.19
TPSA134.71 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500671.86
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [(2R,3R)-1,1-dioxo-2-propan-2-ylthiolan-3-yl] (2R,4S)-5-[(2S)-4-(1,3-benzodioxol-4-yl)-2-(tert-butylcarbamoyl)piperazin-1-yl]-2-benzyl-4-hydroxypentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-1,1-dioxo-2-propan-2-ylthiolan-3-yl] (2R,4S)-5-[(2S)-4-(1,3-benzodioxol-4-yl)-2-(tert-butylcarbamoyl)piperazin-1-yl]-2-benzyl-4-hydroxypentanoate?
The IUPAC name of [(2R,3R)-1,1-dioxo-2-propan-2-ylthiolan-3-yl] (2R,4S)-5-[(2S)-4-(1,3-benzodioxol-4-yl)-2-(tert-butylcarbamoyl)piperazin-1-yl]-2-benzyl-4-hydroxypentanoate (CID 10327151) is [(2R,3R)-1,1-dioxo-2-propan-2-ylthiolan-3-yl] (2R,4S)-5-[(2S)-4-(1,3-benzodioxol-4-yl)-2-(tert-butylcarbamoyl)piperazin-1-yl]-2-benzyl-4-hydroxypentanoate.
What is the SMILES notation for [(2R,3R)-1,1-dioxo-2-propan-2-ylthiolan-3-yl] (2R,4S)-5-[(2S)-4-(1,3-benzodioxol-4-yl)-2-(tert-butylcarbamoyl)piperazin-1-yl]-2-benzyl-4-hydroxypentanoate?
The canonical SMILES for [(2R,3R)-1,1-dioxo-2-propan-2-ylthiolan-3-yl] (2R,4S)-5-[(2S)-4-(1,3-benzodioxol-4-yl)-2-(tert-butylcarbamoyl)piperazin-1-yl]-2-benzyl-4-hydroxypentanoate is CC(C)[C@@H]1[C@H](OC(=O)[C@H](Cc2ccccc2)C[C@H](O)CN2CCN(c3cccc4c3OCO4)C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O.
What is the InChIKey of [(2R,3R)-1,1-dioxo-2-propan-2-ylthiolan-3-yl] (2R,4S)-5-[(2S)-4-(1,3-benzodioxol-4-yl)-2-(tert-butylcarbamoyl)piperazin-1-yl]-2-benzyl-4-hydroxypentanoate?
The InChIKey is KHVAHLOWLQBJBK-FVAWMTHSSA-N. The full InChI is InChI=1S/C35H49N3O8S/c1-23(2)32-30(14-17-47(32,42)43)46-34(41)25(18-24-10-7-6-8-11-24)19-26(39)20-37-15-16-38(21-28(37)33(40)36-35(3,4)5)27-12-9-13-29-31(27)45-22-44-29/h6-13,23,25-26,28,30,32,39H,14-22H2,1-5H3,(H,36,40)/t25-,26+,28+,30-,32-/m1/s1.
What are the key properties of [(2R,3R)-1,1-dioxo-2-propan-2-ylthiolan-3-yl] (2R,4S)-5-[(2S)-4-(1,3-benzodioxol-4-yl)-2-(tert-butylcarbamoyl)piperazin-1-yl]-2-benzyl-4-hydroxypentanoate?
[(2R,3R)-1,1-dioxo-2-propan-2-ylthiolan-3-yl] (2R,4S)-5-[(2S)-4-(1,3-benzodioxol-4-yl)-2-(tert-butylcarbamoyl)piperazin-1-yl]-2-benzyl-4-hydroxypentanoate has a molecular weight of 671.86 g/mol, XLogP of 3.19, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-1,1-dioxo-2-propan-2-ylthiolan-3-yl] (2R,4S)-5-[(2S)-4-(1,3-benzodioxol-4-yl)-2-(tert-butylcarbamoyl)piperazin-1-yl]-2-benzyl-4-hydroxypentanoate is sourced from PubChem (CID 10327151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).