(3R)-3-(3-benzyl-1,2,4-oxadiazol-5-yl)-3-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid

C23H22Cl2N4O6S — CID 20599248

IUPAC(3R)-3-(3-benzyl-1,2,4-oxadiazol-5-yl)-3-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
SMILESO=C(O)C[C@@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)c1nc(Cc2ccccc2)no1
InChIInChI=1S/C23H22Cl2N4O6S/c24-15-10-16(25)12-17(11-15)36(33,34)29-8-4-7-19(29)22(32)26-18(13-21(30)31)23-27-20(28-35-23)9-14-5-2-1-3-6-14/h1-3,5-6,10-12,18-19H,4,7-9,13H2,(H,26,32)(H,30,31)/t18-,19+/m1/s1
InChIKeyDMMOCXBITPOGRZ-MOPGFXCFSA-N
MW553.42 g/mol
LogP3.45
Rot. Bonds9

About (3R)-3-(3-benzyl-1,2,4-oxadiazol-5-yl)-3-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid

(3R)-3-(3-benzyl-1,2,4-oxadiazol-5-yl)-3-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid (PubChem CID 20599248) has the molecular formula C23H22Cl2N4O6S and a molecular weight of 553.42 g/mol. Its IUPAC name is (3R)-3-(3-benzyl-1,2,4-oxadiazol-5-yl)-3-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(3R)-3-(3-benzyl-1,2,4-oxadiazol-5-yl)-3-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
PubChem CID20599248
Molecular FormulaC23H22Cl2N4O6S
Molecular Weight553.42 g/mol
Exact Mass552.06
IUPAC Name(3R)-3-(3-benzyl-1,2,4-oxadiazol-5-yl)-3-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
SMILESO=C(O)C[C@@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)c1nc(Cc2ccccc2)no1
InChIInChI=1S/C23H22Cl2N4O6S/c24-15-10-16(25)12-17(11-15)36(33,34)29-8-4-7-19(29)22(32)26-18(13-21(30)31)23-27-20(28-35-23)9-14-5-2-1-3-6-14/h1-3,5-6,10-12,18-19H,4,7-9,13H2,(H,26,32)(H,30,31)/t18-,19+/m1/s1
InChIKeyDMMOCXBITPOGRZ-MOPGFXCFSA-N
XLogP3.45
TPSA142.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.42
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3R)-3-(3-benzyl-1,2,4-oxadiazol-5-yl)-3-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid with MolForge

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Related Compounds

(3S)-3-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(2-methoxyphenyl)phenyl]propanoic acid
CID 101196367
(2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-pyridin-3-ylpropanoic acid
CID 20793889
(3R)-3-[[(2S)-1-(3,5-dichlorophenyl)sulfonylazetidine-2-carbonyl]amino]-3-(3-methoxy-4-phenylphenyl)propanoic acid
CID 101196373
2-[4-[(2S)-2-carboxy-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]ethyl]phenyl]benzoic acid
CID 20687428
methyl 2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-naphthalen-2-yl-3-oxopropanoate
CID 165341681
(2S)-1-(benzenesulfonyl)-N-propan-2-ylpyrrolidine-2-carboxamide
CID 165121500
(2R)-1-(3-chlorophenyl)sulfonyl-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-2-carboxamide
CID 50831240
(2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxo-5-[4-(piperidin-1-ylmethyl)piperidin-1-yl]pentanoic acid
CID 10129264
(3S)-1-benzyl-N-[4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]phenyl]piperidine-3-carboxamide
CID 100777408
(2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(2-ethoxyethoxy)phenyl]propanoic acid
CID 20793907
(2R)-1-(4-chlorophenyl)sulfonyl-N-(3-phenylpropyl)pyrrolidine-2-carboxamide
CID 8795067
[(1S)-1,3-diphenylpropyl] (2S)-1-(3,5-dichlorophenyl)sulfonylpiperidine-2-carboxylate
CID 56940721

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3-benzyl-1,2,4-oxadiazol-5-yl)-3-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid?
The IUPAC name of (3R)-3-(3-benzyl-1,2,4-oxadiazol-5-yl)-3-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid (CID 20599248) is (3R)-3-(3-benzyl-1,2,4-oxadiazol-5-yl)-3-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for (3R)-3-(3-benzyl-1,2,4-oxadiazol-5-yl)-3-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for (3R)-3-(3-benzyl-1,2,4-oxadiazol-5-yl)-3-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid is O=C(O)C[C@@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)c1nc(Cc2ccccc2)no1.
What is the InChIKey of (3R)-3-(3-benzyl-1,2,4-oxadiazol-5-yl)-3-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid?
The InChIKey is DMMOCXBITPOGRZ-MOPGFXCFSA-N. The full InChI is InChI=1S/C23H22Cl2N4O6S/c24-15-10-16(25)12-17(11-15)36(33,34)29-8-4-7-19(29)22(32)26-18(13-21(30)31)23-27-20(28-35-23)9-14-5-2-1-3-6-14/h1-3,5-6,10-12,18-19H,4,7-9,13H2,(H,26,32)(H,30,31)/t18-,19+/m1/s1.
What are the key properties of (3R)-3-(3-benzyl-1,2,4-oxadiazol-5-yl)-3-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid?
(3R)-3-(3-benzyl-1,2,4-oxadiazol-5-yl)-3-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid has a molecular weight of 553.42 g/mol, XLogP of 3.45, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(3-benzyl-1,2,4-oxadiazol-5-yl)-3-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 20599248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).