benzyl N-[(2S)-1-[(4R)-4-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2-phenyl-1,3-thiazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C39H38N4O5S2 — CID 70156244

IUPACbenzyl N-[(2S)-1-[(4R)-4-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2-phenyl-1,3-thiazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1C(c2ccccc2)SC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C39H38N4O5S2/c1-25(2)33(42-39(47)48-23-27-16-8-4-9-17-27)37(46)43-31(24-49-38(43)28-18-10-5-11-19-28)35(45)40-30(22-26-14-6-3-7-15-26)34(44)36-41-29-20-12-13-21-32(29)50-36/h3-21,25,30-31,33,38H,22-24H2,1-2H3,(H,40,45)(H,42,47)/t30-,31-,33-,38?/m0/s1
InChIKeyNUTJMEOXSOMCCX-XWYQHVLUSA-N
MW706.89 g/mol
LogP6.80
Rot. Bonds12

About benzyl N-[(2S)-1-[(4R)-4-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2-phenyl-1,3-thiazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate

benzyl N-[(2S)-1-[(4R)-4-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2-phenyl-1,3-thiazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 70156244) has the molecular formula C39H38N4O5S2 and a molecular weight of 706.89 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[(4R)-4-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2-phenyl-1,3-thiazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[(4R)-4-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2-phenyl-1,3-thiazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID70156244
Molecular FormulaC39H38N4O5S2
Molecular Weight706.89 g/mol
Exact Mass706.23
IUPAC Namebenzyl N-[(2S)-1-[(4R)-4-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2-phenyl-1,3-thiazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1C(c2ccccc2)SC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C39H38N4O5S2/c1-25(2)33(42-39(47)48-23-27-16-8-4-9-17-27)37(46)43-31(24-49-38(43)28-18-10-5-11-19-28)35(45)40-30(22-26-14-6-3-7-15-26)34(44)36-41-29-20-12-13-21-32(29)50-36/h3-21,25,30-31,33,38H,22-24H2,1-2H3,(H,40,45)(H,42,47)/t30-,31-,33-,38?/m0/s1
InChIKeyNUTJMEOXSOMCCX-XWYQHVLUSA-N
XLogP6.80
TPSA117.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.89
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze benzyl N-[(2S)-1-[(4R)-4-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2-phenyl-1,3-thiazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[(4R)-4-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2-phenyl-1,3-thiazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[(4R)-4-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2-phenyl-1,3-thiazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 70156244) is benzyl N-[(2S)-1-[(4R)-4-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2-phenyl-1,3-thiazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[(4R)-4-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2-phenyl-1,3-thiazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[(4R)-4-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2-phenyl-1,3-thiazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1C(c2ccccc2)SC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)c1nc2ccccc2s1.
What is the InChIKey of benzyl N-[(2S)-1-[(4R)-4-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2-phenyl-1,3-thiazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is NUTJMEOXSOMCCX-XWYQHVLUSA-N. The full InChI is InChI=1S/C39H38N4O5S2/c1-25(2)33(42-39(47)48-23-27-16-8-4-9-17-27)37(46)43-31(24-49-38(43)28-18-10-5-11-19-28)35(45)40-30(22-26-14-6-3-7-15-26)34(44)36-41-29-20-12-13-21-32(29)50-36/h3-21,25,30-31,33,38H,22-24H2,1-2H3,(H,40,45)(H,42,47)/t30-,31-,33-,38?/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[(4R)-4-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2-phenyl-1,3-thiazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
benzyl N-[(2S)-1-[(4R)-4-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2-phenyl-1,3-thiazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 706.89 g/mol, XLogP of 6.80, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[(4R)-4-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2-phenyl-1,3-thiazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 70156244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).