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

C31H35Cl2F2N3O6 — CID 66668656

IUPAC(2R,3S,4R,5S)-1-[2-amino-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(4-hydroxy-2,2-dimethylbutyl)pyrrolidine-2-carboxylic acid
SMILESCC(C)(CCO)C[C@@H]1N(C(C(N)=O)[C@H]2COC(C)(C)O2)[C@@H](C(=O)O)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F
InChIInChI=1S/C31H35Cl2F2N3O6/c1-29(2,10-11-39)13-22-31(15-36,18-9-8-16(32)12-20(18)34)23(17-6-5-7-19(33)24(17)35)26(28(41)42)38(22)25(27(37)40)21-14-43-30(3,4)44-21/h5-9,12,21-23,25-26,39H,10-11,13-14H2,1-4H3,(H2,37,40)(H,41,42)/t21-,22+,23+,25?,26-,31+/m1/s1
InChIKeyPVHVDIANFZXPPD-SYJOIBJZSA-N
MW654.54 g/mol
LogP4.76
Rot. Bonds10

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

(2R,3S,4R,5S)-1-[2-amino-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(4-hydroxy-2,2-dimethylbutyl)pyrrolidine-2-carboxylic acid (PubChem CID 66668656) has the molecular formula C31H35Cl2F2N3O6 and a molecular weight of 654.54 g/mol. Its IUPAC name is (2R,3S,4R,5S)-1-[2-amino-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(4-hydroxy-2,2-dimethylbutyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3S,4R,5S)-1-[2-amino-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(4-hydroxy-2,2-dimethylbutyl)pyrrolidine-2-carboxylic acid
PubChem CID66668656
Molecular FormulaC31H35Cl2F2N3O6
Molecular Weight654.54 g/mol
Exact Mass653.19
IUPAC Name(2R,3S,4R,5S)-1-[2-amino-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(4-hydroxy-2,2-dimethylbutyl)pyrrolidine-2-carboxylic acid
SMILESCC(C)(CCO)C[C@@H]1N(C(C(N)=O)[C@H]2COC(C)(C)O2)[C@@H](C(=O)O)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F
InChIInChI=1S/C31H35Cl2F2N3O6/c1-29(2,10-11-39)13-22-31(15-36,18-9-8-16(32)12-20(18)34)23(17-6-5-7-19(33)24(17)35)26(28(41)42)38(22)25(27(37)40)21-14-43-30(3,4)44-21/h5-9,12,21-23,25-26,39H,10-11,13-14H2,1-4H3,(H2,37,40)(H,41,42)/t21-,22+,23+,25?,26-,31+/m1/s1
InChIKeyPVHVDIANFZXPPD-SYJOIBJZSA-N
XLogP4.76
TPSA146.11 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.54
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2R,3S,4R,5S)-1-[2-amino-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(4-hydroxy-2,2-dimethylbutyl)pyrrolidine-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-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(4-hydroxy-2,2-dimethylbutyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,3S,4R,5S)-1-[2-amino-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(4-hydroxy-2,2-dimethylbutyl)pyrrolidine-2-carboxylic acid (CID 66668656) is (2R,3S,4R,5S)-1-[2-amino-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(4-hydroxy-2,2-dimethylbutyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,3S,4R,5S)-1-[2-amino-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(4-hydroxy-2,2-dimethylbutyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,3S,4R,5S)-1-[2-amino-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(4-hydroxy-2,2-dimethylbutyl)pyrrolidine-2-carboxylic acid is CC(C)(CCO)C[C@@H]1N(C(C(N)=O)[C@H]2COC(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-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(4-hydroxy-2,2-dimethylbutyl)pyrrolidine-2-carboxylic acid?
The InChIKey is PVHVDIANFZXPPD-SYJOIBJZSA-N. The full InChI is InChI=1S/C31H35Cl2F2N3O6/c1-29(2,10-11-39)13-22-31(15-36,18-9-8-16(32)12-20(18)34)23(17-6-5-7-19(33)24(17)35)26(28(41)42)38(22)25(27(37)40)21-14-43-30(3,4)44-21/h5-9,12,21-23,25-26,39H,10-11,13-14H2,1-4H3,(H2,37,40)(H,41,42)/t21-,22+,23+,25?,26-,31+/m1/s1.
What are the key properties of (2R,3S,4R,5S)-1-[2-amino-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(4-hydroxy-2,2-dimethylbutyl)pyrrolidine-2-carboxylic acid?
(2R,3S,4R,5S)-1-[2-amino-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(4-hydroxy-2,2-dimethylbutyl)pyrrolidine-2-carboxylic acid has a molecular weight of 654.54 g/mol, XLogP of 4.76, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5S)-1-[2-amino-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(4-hydroxy-2,2-dimethylbutyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 66668656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).