2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-[4-(4-fluorophenyl)sulfonylphenyl]propanoic acid

C27H25Cl2FN2O7S2 — CID 54084680

IUPAC2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-[4-(4-fluorophenyl)sulfonylphenyl]propanoic acid
SMILESC[C@@]1(C(=O)NC(Cc2ccc(S(=O)(=O)c3ccc(F)cc3)cc2)C(=O)O)CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C27H25Cl2FN2O7S2/c1-27(11-2-12-32(27)41(38,39)23-15-18(28)14-19(29)16-23)26(35)31-24(25(33)34)13-17-3-7-21(8-4-17)40(36,37)22-9-5-20(30)6-10-22/h3-10,14-16,24H,2,11-13H2,1H3,(H,31,35)(H,33,34)/t24?,27-/m0/s1
InChIKeyMPOVTCMTDVZZRZ-WKDCXCOVSA-N
MW643.54 g/mol
LogP4.32
Rot. Bonds9

About 2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-[4-(4-fluorophenyl)sulfonylphenyl]propanoic acid

2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-[4-(4-fluorophenyl)sulfonylphenyl]propanoic acid (PubChem CID 54084680) has the molecular formula C27H25Cl2FN2O7S2 and a molecular weight of 643.54 g/mol. Its IUPAC name is 2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-[4-(4-fluorophenyl)sulfonylphenyl]propanoic acid.

Molecular Properties

Compound Name2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-[4-(4-fluorophenyl)sulfonylphenyl]propanoic acid
PubChem CID54084680
Molecular FormulaC27H25Cl2FN2O7S2
Molecular Weight643.54 g/mol
Exact Mass642.05
IUPAC Name2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-[4-(4-fluorophenyl)sulfonylphenyl]propanoic acid
SMILESC[C@@]1(C(=O)NC(Cc2ccc(S(=O)(=O)c3ccc(F)cc3)cc2)C(=O)O)CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C27H25Cl2FN2O7S2/c1-27(11-2-12-32(27)41(38,39)23-15-18(28)14-19(29)16-23)26(35)31-24(25(33)34)13-17-3-7-21(8-4-17)40(36,37)22-9-5-20(30)6-10-22/h3-10,14-16,24H,2,11-13H2,1H3,(H,31,35)(H,33,34)/t24?,27-/m0/s1
InChIKeyMPOVTCMTDVZZRZ-WKDCXCOVSA-N
XLogP4.32
TPSA137.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.54
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 10117970
2-[[1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 22395861
2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-[4-(4-fluorobenzoyl)phenyl]propanoic acid
CID 20793924
3-(4-fluorophenyl)-2-[[(2S)-1-(3-fluorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 20793946
3-[4-(4-cyanophenoxy)phenyl]-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 20793853
2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-[4-(diethylcarbamoyloxy)phenyl]propanoic acid
CID 20793865
2-[[(2S)-1-(3-chlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-[4-[2-(dimethylcarbamoyl)phenyl]phenyl]propanoic acid
CID 20687462
1-(3,5-dichlorophenyl)sulfonyl-2-methylpiperidine-2-carboxylic acid
CID 104595604
(2S)-2-[[(2S)-2-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(4-methylpiperazine-1-carbonyl)oxyphenyl]propanoic acid
CID 139892533
(3R)-3-amino-4-[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidin-2-yl]-3-(4-fluorophenyl)-4-oxobutanoic acid
CID 70026682
3-[4-(2-methoxyphenyl)phenyl]-2-[[(2S)-2-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 20687472
3-[4-(ethoxycarbonylamino)phenyl]-2-[[(2S)-2-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 20793967

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-[4-(4-fluorophenyl)sulfonylphenyl]propanoic acid?
The IUPAC name of 2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-[4-(4-fluorophenyl)sulfonylphenyl]propanoic acid (CID 54084680) is 2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-[4-(4-fluorophenyl)sulfonylphenyl]propanoic acid.
What is the SMILES notation for 2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-[4-(4-fluorophenyl)sulfonylphenyl]propanoic acid?
The canonical SMILES for 2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-[4-(4-fluorophenyl)sulfonylphenyl]propanoic acid is C[C@@]1(C(=O)NC(Cc2ccc(S(=O)(=O)c3ccc(F)cc3)cc2)C(=O)O)CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-[4-(4-fluorophenyl)sulfonylphenyl]propanoic acid?
The InChIKey is MPOVTCMTDVZZRZ-WKDCXCOVSA-N. The full InChI is InChI=1S/C27H25Cl2FN2O7S2/c1-27(11-2-12-32(27)41(38,39)23-15-18(28)14-19(29)16-23)26(35)31-24(25(33)34)13-17-3-7-21(8-4-17)40(36,37)22-9-5-20(30)6-10-22/h3-10,14-16,24H,2,11-13H2,1H3,(H,31,35)(H,33,34)/t24?,27-/m0/s1.
What are the key properties of 2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-[4-(4-fluorophenyl)sulfonylphenyl]propanoic acid?
2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-[4-(4-fluorophenyl)sulfonylphenyl]propanoic acid has a molecular weight of 643.54 g/mol, XLogP of 4.32, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-[4-(4-fluorophenyl)sulfonylphenyl]propanoic acid is sourced from PubChem (CID 54084680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).