(3S)-3-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(2-methoxyphenyl)phenyl]propanoic acid

C27H26Cl2N2O6S — CID 101196367

IUPAC(3S)-3-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(2-methoxyphenyl)phenyl]propanoic acid
SMILESCOc1ccccc1-c1ccc([C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)cc1
InChIInChI=1S/C27H26Cl2N2O6S/c1-37-25-7-3-2-5-22(25)17-8-10-18(11-9-17)23(16-26(32)33)30-27(34)24-6-4-12-31(24)38(35,36)21-14-19(28)13-20(29)15-21/h2-3,5,7-11,13-15,23-24H,4,6,12,16H2,1H3,(H,30,34)(H,32,33)/t23-,24-/m0/s1
InChIKeyMEIGIPYUHHBELM-ZEQRLZLVSA-N
MW577.49 g/mol
LogP5.15
Rot. Bonds9

About (3S)-3-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(2-methoxyphenyl)phenyl]propanoic acid

(3S)-3-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(2-methoxyphenyl)phenyl]propanoic acid (PubChem CID 101196367) has the molecular formula C27H26Cl2N2O6S and a molecular weight of 577.49 g/mol. Its IUPAC name is (3S)-3-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(2-methoxyphenyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(2-methoxyphenyl)phenyl]propanoic acid
PubChem CID101196367
Molecular FormulaC27H26Cl2N2O6S
Molecular Weight577.49 g/mol
Exact Mass576.09
IUPAC Name(3S)-3-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(2-methoxyphenyl)phenyl]propanoic acid
SMILESCOc1ccccc1-c1ccc([C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)cc1
InChIInChI=1S/C27H26Cl2N2O6S/c1-37-25-7-3-2-5-22(25)17-8-10-18(11-9-17)23(16-26(32)33)30-27(34)24-6-4-12-31(24)38(35,36)21-14-19(28)13-20(29)15-21/h2-3,5,7-11,13-15,23-24H,4,6,12,16H2,1H3,(H,30,34)(H,32,33)/t23-,24-/m0/s1
InChIKeyMEIGIPYUHHBELM-ZEQRLZLVSA-N
XLogP5.15
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.49
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(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
(3R)-3-(3-benzyl-1,2,4-oxadiazol-5-yl)-3-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 20599248
(2S)-1-(4-chlorophenyl)sulfonyl-N-[(1S)-1-(2-methoxyphenyl)ethyl]pyrrolidine-2-carboxamide
CID 100591301
methyl 2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-naphthalen-2-yl-3-oxopropanoate
CID 165341681
(2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylazetidine-2-carbothioyl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid
CID 20726167
2-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
CID 108789817
(2S)-1-(benzenesulfonyl)-N-propan-2-ylpyrrolidine-2-carboxamide
CID 165121500
1-(benzenesulfonyl)-N-(3-chloro-4-methoxyphenyl)pyrrolidine-2-carboxamide
CID 46482849
2-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 108789752
(2R)-1-(4-chlorophenyl)sulfonyl-N-[2-(2-methoxyphenyl)ethyl]piperidine-2-carboxamide
CID 92887750
(2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-pyridin-3-ylpropanoic acid
CID 20793889

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(2-methoxyphenyl)phenyl]propanoic acid?
The IUPAC name of (3S)-3-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(2-methoxyphenyl)phenyl]propanoic acid (CID 101196367) is (3S)-3-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(2-methoxyphenyl)phenyl]propanoic acid.
What is the SMILES notation for (3S)-3-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(2-methoxyphenyl)phenyl]propanoic acid?
The canonical SMILES for (3S)-3-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(2-methoxyphenyl)phenyl]propanoic acid is COc1ccccc1-c1ccc([C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)cc1.
What is the InChIKey of (3S)-3-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(2-methoxyphenyl)phenyl]propanoic acid?
The InChIKey is MEIGIPYUHHBELM-ZEQRLZLVSA-N. The full InChI is InChI=1S/C27H26Cl2N2O6S/c1-37-25-7-3-2-5-22(25)17-8-10-18(11-9-17)23(16-26(32)33)30-27(34)24-6-4-12-31(24)38(35,36)21-14-19(28)13-20(29)15-21/h2-3,5,7-11,13-15,23-24H,4,6,12,16H2,1H3,(H,30,34)(H,32,33)/t23-,24-/m0/s1.
What are the key properties of (3S)-3-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(2-methoxyphenyl)phenyl]propanoic acid?
(3S)-3-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(2-methoxyphenyl)phenyl]propanoic acid has a molecular weight of 577.49 g/mol, XLogP of 5.15, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(2-methoxyphenyl)phenyl]propanoic acid is sourced from PubChem (CID 101196367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).