(2R,3S,4R,5S)-1-[2-amino-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-oxoethyl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-methylpyrrolidine-2-carboxylic acid

C26H25Cl2F2N3O5 — CID 66666175

IUPAC(2R,3S,4R,5S)-1-[2-amino-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-oxoethyl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-methylpyrrolidine-2-carboxylic acid
SMILESC[C@@H]1N(C(C(N)=O)C2COC(C)(C)O2)[C@@H](C(=O)O)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F
InChIInChI=1S/C26H25Cl2F2N3O5/c1-12-26(11-31,15-8-7-13(27)9-17(15)29)19(14-5-4-6-16(28)20(14)30)22(24(35)36)33(12)21(23(32)34)18-10-37-25(2,3)38-18/h4-9,12,18-19,21-22H,10H2,1-3H3,(H2,32,34)(H,35,36)/t12-,18?,19-,21?,22+,26+/m0/s1
InChIKeyHMIJAFOIVMVLIY-UJJZXZIVSA-N
MW568.40 g/mol
LogP3.98
Rot. Bonds6

About (2R,3S,4R,5S)-1-[2-amino-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-oxoethyl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-methylpyrrolidine-2-carboxylic acid

(2R,3S,4R,5S)-1-[2-amino-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-oxoethyl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-methylpyrrolidine-2-carboxylic acid (PubChem CID 66666175) has the molecular formula C26H25Cl2F2N3O5 and a molecular weight of 568.40 g/mol. Its IUPAC name is (2R,3S,4R,5S)-1-[2-amino-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-oxoethyl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3S,4R,5S)-1-[2-amino-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-oxoethyl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-methylpyrrolidine-2-carboxylic acid
PubChem CID66666175
Molecular FormulaC26H25Cl2F2N3O5
Molecular Weight568.40 g/mol
Exact Mass567.11
IUPAC Name(2R,3S,4R,5S)-1-[2-amino-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-oxoethyl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-methylpyrrolidine-2-carboxylic acid
SMILESC[C@@H]1N(C(C(N)=O)C2COC(C)(C)O2)[C@@H](C(=O)O)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F
InChIInChI=1S/C26H25Cl2F2N3O5/c1-12-26(11-31,15-8-7-13(27)9-17(15)29)19(14-5-4-6-16(28)20(14)30)22(24(35)36)33(12)21(23(32)34)18-10-37-25(2,3)38-18/h4-9,12,18-19,21-22H,10H2,1-3H3,(H2,32,34)(H,35,36)/t12-,18?,19-,21?,22+,26+/m0/s1
InChIKeyHMIJAFOIVMVLIY-UJJZXZIVSA-N
XLogP3.98
TPSA125.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.40
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R,3S,4R,5S)-1-[2-amino-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-oxoethyl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-methylpyrrolidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S)-1-[2-amino-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-oxoethyl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,3S,4R,5S)-1-[2-amino-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-oxoethyl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-methylpyrrolidine-2-carboxylic acid (CID 66666175) is (2R,3S,4R,5S)-1-[2-amino-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-oxoethyl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,3S,4R,5S)-1-[2-amino-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-oxoethyl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,3S,4R,5S)-1-[2-amino-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-oxoethyl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-methylpyrrolidine-2-carboxylic acid is C[C@@H]1N(C(C(N)=O)C2COC(C)(C)O2)[C@@H](C(=O)O)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F.
What is the InChIKey of (2R,3S,4R,5S)-1-[2-amino-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-oxoethyl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-methylpyrrolidine-2-carboxylic acid?
The InChIKey is HMIJAFOIVMVLIY-UJJZXZIVSA-N. The full InChI is InChI=1S/C26H25Cl2F2N3O5/c1-12-26(11-31,15-8-7-13(27)9-17(15)29)19(14-5-4-6-16(28)20(14)30)22(24(35)36)33(12)21(23(32)34)18-10-37-25(2,3)38-18/h4-9,12,18-19,21-22H,10H2,1-3H3,(H2,32,34)(H,35,36)/t12-,18?,19-,21?,22+,26+/m0/s1.
What are the key properties of (2R,3S,4R,5S)-1-[2-amino-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-oxoethyl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-methylpyrrolidine-2-carboxylic acid?
(2R,3S,4R,5S)-1-[2-amino-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-oxoethyl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-methylpyrrolidine-2-carboxylic acid has a molecular weight of 568.40 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5S)-1-[2-amino-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-oxoethyl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 66666175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).