(3R)-3-amino-4-[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidin-2-yl]-3-(4-fluorophenyl)-4-oxobutanoic acid

C21H21Cl2FN2O5S — CID 70026682

IUPAC(3R)-3-amino-4-[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidin-2-yl]-3-(4-fluorophenyl)-4-oxobutanoic acid
SMILESC[C@@]1(C(=O)[C@@](N)(CC(=O)O)c2ccc(F)cc2)CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C21H21Cl2FN2O5S/c1-20(19(29)21(25,12-18(27)28)13-3-5-16(24)6-4-13)7-2-8-26(20)32(30,31)17-10-14(22)9-15(23)11-17/h3-6,9-11H,2,7-8,12,25H2,1H3,(H,27,28)/t20-,21+/m0/s1
InChIKeyNDIHXDUDNXUNCQ-LEWJYISDSA-N
MW503.38 g/mol
LogP3.57
Rot. Bonds7

About (3R)-3-amino-4-[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidin-2-yl]-3-(4-fluorophenyl)-4-oxobutanoic acid

(3R)-3-amino-4-[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidin-2-yl]-3-(4-fluorophenyl)-4-oxobutanoic acid (PubChem CID 70026682) has the molecular formula C21H21Cl2FN2O5S and a molecular weight of 503.38 g/mol. Its IUPAC name is (3R)-3-amino-4-[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidin-2-yl]-3-(4-fluorophenyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name(3R)-3-amino-4-[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidin-2-yl]-3-(4-fluorophenyl)-4-oxobutanoic acid
PubChem CID70026682
Molecular FormulaC21H21Cl2FN2O5S
Molecular Weight503.38 g/mol
Exact Mass502.05
IUPAC Name(3R)-3-amino-4-[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidin-2-yl]-3-(4-fluorophenyl)-4-oxobutanoic acid
SMILESC[C@@]1(C(=O)[C@@](N)(CC(=O)O)c2ccc(F)cc2)CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C21H21Cl2FN2O5S/c1-20(19(29)21(25,12-18(27)28)13-3-5-16(24)6-4-13)7-2-8-26(20)32(30,31)17-10-14(22)9-15(23)11-17/h3-6,9-11H,2,7-8,12,25H2,1H3,(H,27,28)/t20-,21+/m0/s1
InChIKeyNDIHXDUDNXUNCQ-LEWJYISDSA-N
XLogP3.57
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.38
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-4-[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidin-2-yl]-3-(4-fluorophenyl)-4-oxobutanoic acid?
The IUPAC name of (3R)-3-amino-4-[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidin-2-yl]-3-(4-fluorophenyl)-4-oxobutanoic acid (CID 70026682) is (3R)-3-amino-4-[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidin-2-yl]-3-(4-fluorophenyl)-4-oxobutanoic acid.
What is the SMILES notation for (3R)-3-amino-4-[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidin-2-yl]-3-(4-fluorophenyl)-4-oxobutanoic acid?
The canonical SMILES for (3R)-3-amino-4-[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidin-2-yl]-3-(4-fluorophenyl)-4-oxobutanoic acid is C[C@@]1(C(=O)[C@@](N)(CC(=O)O)c2ccc(F)cc2)CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of (3R)-3-amino-4-[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidin-2-yl]-3-(4-fluorophenyl)-4-oxobutanoic acid?
The InChIKey is NDIHXDUDNXUNCQ-LEWJYISDSA-N. The full InChI is InChI=1S/C21H21Cl2FN2O5S/c1-20(19(29)21(25,12-18(27)28)13-3-5-16(24)6-4-13)7-2-8-26(20)32(30,31)17-10-14(22)9-15(23)11-17/h3-6,9-11H,2,7-8,12,25H2,1H3,(H,27,28)/t20-,21+/m0/s1.
What are the key properties of (3R)-3-amino-4-[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidin-2-yl]-3-(4-fluorophenyl)-4-oxobutanoic acid?
(3R)-3-amino-4-[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidin-2-yl]-3-(4-fluorophenyl)-4-oxobutanoic acid has a molecular weight of 503.38 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-4-[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidin-2-yl]-3-(4-fluorophenyl)-4-oxobutanoic acid is sourced from PubChem (CID 70026682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).