methyl (2S)-2-[[(2S)-4-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylpentan-2-yl]carbamoyl]-5-oxo-2-phenylpyrrolidine-1-carboxylate

C25H36N2O6S — CID 57296415

IUPACmethyl (2S)-2-[[(2S)-4-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylpentan-2-yl]carbamoyl]-5-oxo-2-phenylpyrrolidine-1-carboxylate
SMILESCOC(=O)N1C(=O)CC[C@@]1(C(=O)N[C@H](CSCC(=O)OC(C)(C)C)CC(C)C)c1ccccc1
InChIInChI=1S/C25H36N2O6S/c1-17(2)14-19(15-34-16-21(29)33-24(3,4)5)26-22(30)25(18-10-8-7-9-11-18)13-12-20(28)27(25)23(31)32-6/h7-11,17,19H,12-16H2,1-6H3,(H,26,30)/t19-,25-/m0/s1
InChIKeyMZDSSQJTHVXGJA-DFBJGRDBSA-N
MW492.64 g/mol
LogP3.88
Rot. Bonds9

About methyl (2S)-2-[[(2S)-4-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylpentan-2-yl]carbamoyl]-5-oxo-2-phenylpyrrolidine-1-carboxylate

methyl (2S)-2-[[(2S)-4-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylpentan-2-yl]carbamoyl]-5-oxo-2-phenylpyrrolidine-1-carboxylate (PubChem CID 57296415) has the molecular formula C25H36N2O6S and a molecular weight of 492.64 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-4-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylpentan-2-yl]carbamoyl]-5-oxo-2-phenylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-4-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylpentan-2-yl]carbamoyl]-5-oxo-2-phenylpyrrolidine-1-carboxylate
PubChem CID57296415
Molecular FormulaC25H36N2O6S
Molecular Weight492.64 g/mol
Exact Mass492.23
IUPAC Namemethyl (2S)-2-[[(2S)-4-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylpentan-2-yl]carbamoyl]-5-oxo-2-phenylpyrrolidine-1-carboxylate
SMILESCOC(=O)N1C(=O)CC[C@@]1(C(=O)N[C@H](CSCC(=O)OC(C)(C)C)CC(C)C)c1ccccc1
InChIInChI=1S/C25H36N2O6S/c1-17(2)14-19(15-34-16-21(29)33-24(3,4)5)26-22(30)25(18-10-8-7-9-11-18)13-12-20(28)27(25)23(31)32-6/h7-11,17,19H,12-16H2,1-6H3,(H,26,30)/t19-,25-/m0/s1
InChIKeyMZDSSQJTHVXGJA-DFBJGRDBSA-N
XLogP3.88
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.64
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (2S)-2-[[(2S)-4-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylpentan-2-yl]carbamoyl]-5-oxo-2-phenylpyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-4-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylpentan-2-yl]carbamoyl]-5-oxo-2-phenylpyrrolidine-1-carboxylate?
The IUPAC name of methyl (2S)-2-[[(2S)-4-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylpentan-2-yl]carbamoyl]-5-oxo-2-phenylpyrrolidine-1-carboxylate (CID 57296415) is methyl (2S)-2-[[(2S)-4-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylpentan-2-yl]carbamoyl]-5-oxo-2-phenylpyrrolidine-1-carboxylate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-4-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylpentan-2-yl]carbamoyl]-5-oxo-2-phenylpyrrolidine-1-carboxylate?
The canonical SMILES for methyl (2S)-2-[[(2S)-4-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylpentan-2-yl]carbamoyl]-5-oxo-2-phenylpyrrolidine-1-carboxylate is COC(=O)N1C(=O)CC[C@@]1(C(=O)N[C@H](CSCC(=O)OC(C)(C)C)CC(C)C)c1ccccc1.
What is the InChIKey of methyl (2S)-2-[[(2S)-4-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylpentan-2-yl]carbamoyl]-5-oxo-2-phenylpyrrolidine-1-carboxylate?
The InChIKey is MZDSSQJTHVXGJA-DFBJGRDBSA-N. The full InChI is InChI=1S/C25H36N2O6S/c1-17(2)14-19(15-34-16-21(29)33-24(3,4)5)26-22(30)25(18-10-8-7-9-11-18)13-12-20(28)27(25)23(31)32-6/h7-11,17,19H,12-16H2,1-6H3,(H,26,30)/t19-,25-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-4-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylpentan-2-yl]carbamoyl]-5-oxo-2-phenylpyrrolidine-1-carboxylate?
methyl (2S)-2-[[(2S)-4-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylpentan-2-yl]carbamoyl]-5-oxo-2-phenylpyrrolidine-1-carboxylate has a molecular weight of 492.64 g/mol, XLogP of 3.88, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-4-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylpentan-2-yl]carbamoyl]-5-oxo-2-phenylpyrrolidine-1-carboxylate is sourced from PubChem (CID 57296415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).