methyl (2S)-1-[4-[[3-[(1S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-1-phenylpropyl]benzoyl]amino]phenyl]sulfonylpyrrolidine-2-carboxylate

C32H36N2O7S — CID 161298075

IUPACmethyl (2S)-1-[4-[[3-[(1S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-1-phenylpropyl]benzoyl]amino]phenyl]sulfonylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(NC(=O)c2cccc([C@@H](CC(=O)OC(C)(C)C)c3ccccc3)c2)cc1
InChIInChI=1S/C32H36N2O7S/c1-32(2,3)41-29(35)21-27(22-10-6-5-7-11-22)23-12-8-13-24(20-23)30(36)33-25-15-17-26(18-16-25)42(38,39)34-19-9-14-28(34)31(37)40-4/h5-8,10-13,15-18,20,27-28H,9,14,19,21H2,1-4H3,(H,33,36)/t27-,28-/m0/s1
InChIKeyVHFXIKLRYSHUKS-NSOVKSMOSA-N
MW592.71 g/mol
LogP5.13
Rot. Bonds9

About methyl (2S)-1-[4-[[3-[(1S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-1-phenylpropyl]benzoyl]amino]phenyl]sulfonylpyrrolidine-2-carboxylate

methyl (2S)-1-[4-[[3-[(1S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-1-phenylpropyl]benzoyl]amino]phenyl]sulfonylpyrrolidine-2-carboxylate (PubChem CID 161298075) has the molecular formula C32H36N2O7S and a molecular weight of 592.71 g/mol. Its IUPAC name is methyl (2S)-1-[4-[[3-[(1S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-1-phenylpropyl]benzoyl]amino]phenyl]sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[4-[[3-[(1S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-1-phenylpropyl]benzoyl]amino]phenyl]sulfonylpyrrolidine-2-carboxylate
PubChem CID161298075
Molecular FormulaC32H36N2O7S
Molecular Weight592.71 g/mol
Exact Mass592.22
IUPAC Namemethyl (2S)-1-[4-[[3-[(1S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-1-phenylpropyl]benzoyl]amino]phenyl]sulfonylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(NC(=O)c2cccc([C@@H](CC(=O)OC(C)(C)C)c3ccccc3)c2)cc1
InChIInChI=1S/C32H36N2O7S/c1-32(2,3)41-29(35)21-27(22-10-6-5-7-11-22)23-12-8-13-24(20-23)30(36)33-25-15-17-26(18-16-25)42(38,39)34-19-9-14-28(34)31(37)40-4/h5-8,10-13,15-18,20,27-28H,9,14,19,21H2,1-4H3,(H,33,36)/t27-,28-/m0/s1
InChIKeyVHFXIKLRYSHUKS-NSOVKSMOSA-N
XLogP5.13
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.71
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (2S)-1-[4-[[3-[(1S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-1-phenylpropyl]benzoyl]amino]phenyl]sulfonylpyrrolidine-2-carboxylate with MolForge

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Related Compounds

methyl 1-(benzenesulfonyl)pyrrolidine-2-carboxylate
CID 610805
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 1-(benzenesulfonyl)piperidine-2-carboxylate
CID 55355228
methyl 2-[[4-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]benzoyl]amino]acetate
CID 43059754
methyl 1-(4-acetylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 3866930
methyl 1-(4-ethylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 617150
methyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 2357927
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 43008145
methyl (2S)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate;hydrofluoride
CID 144826687
3-methoxy-N-[4-(2-pyridin-3-ylpiperidin-1-yl)sulfonylphenyl]benzamide
CID 3622156
methyl 1-(4-ethoxyphenyl)sulfonylpyrrolidine-2-carboxylate
CID 43409870
methyl 1-(3-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 43409871
methyl 1-(3-methoxyphenyl)sulfonylpyrrolidine-2-carboxylate
CID 81259925

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[4-[[3-[(1S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-1-phenylpropyl]benzoyl]amino]phenyl]sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[4-[[3-[(1S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-1-phenylpropyl]benzoyl]amino]phenyl]sulfonylpyrrolidine-2-carboxylate (CID 161298075) is methyl (2S)-1-[4-[[3-[(1S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-1-phenylpropyl]benzoyl]amino]phenyl]sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[4-[[3-[(1S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-1-phenylpropyl]benzoyl]amino]phenyl]sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[4-[[3-[(1S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-1-phenylpropyl]benzoyl]amino]phenyl]sulfonylpyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(NC(=O)c2cccc([C@@H](CC(=O)OC(C)(C)C)c3ccccc3)c2)cc1.
What is the InChIKey of methyl (2S)-1-[4-[[3-[(1S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-1-phenylpropyl]benzoyl]amino]phenyl]sulfonylpyrrolidine-2-carboxylate?
The InChIKey is VHFXIKLRYSHUKS-NSOVKSMOSA-N. The full InChI is InChI=1S/C32H36N2O7S/c1-32(2,3)41-29(35)21-27(22-10-6-5-7-11-22)23-12-8-13-24(20-23)30(36)33-25-15-17-26(18-16-25)42(38,39)34-19-9-14-28(34)31(37)40-4/h5-8,10-13,15-18,20,27-28H,9,14,19,21H2,1-4H3,(H,33,36)/t27-,28-/m0/s1.
What are the key properties of methyl (2S)-1-[4-[[3-[(1S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-1-phenylpropyl]benzoyl]amino]phenyl]sulfonylpyrrolidine-2-carboxylate?
methyl (2S)-1-[4-[[3-[(1S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-1-phenylpropyl]benzoyl]amino]phenyl]sulfonylpyrrolidine-2-carboxylate has a molecular weight of 592.71 g/mol, XLogP of 5.13, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[4-[[3-[(1S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-1-phenylpropyl]benzoyl]amino]phenyl]sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 161298075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).