(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-(3-hydroxy-2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid

C30H33Cl2F2N3O6 — CID 66668220

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-(3-hydroxy-2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
SMILESCC(C)(CO)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/C30H33Cl2F2N3O6/c1-28(2,14-38)11-21-30(13-35,17-9-8-15(31)10-19(17)33)22(16-6-5-7-18(32)23(16)34)25(27(40)41)37(21)24(26(36)39)20-12-42-29(3,4)43-20/h5-10,20-22,24-25,38H,11-12,14H2,1-4H3,(H2,36,39)(H,40,41)/t20-,21+,22+,24?,25-,30+/m1/s1
InChIKeyOXSHMYSIPNJLNS-LIBLKGCFSA-N
MW640.51 g/mol
LogP4.37
Rot. Bonds9

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-(3-hydroxy-2,2-dimethylpropyl)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-(3-hydroxy-2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid (PubChem CID 66668220) has the molecular formula C30H33Cl2F2N3O6 and a molecular weight of 640.51 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-(3-hydroxy-2,2-dimethylpropyl)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-(3-hydroxy-2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
PubChem CID66668220
Molecular FormulaC30H33Cl2F2N3O6
Molecular Weight640.51 g/mol
Exact Mass639.17
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-(3-hydroxy-2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
SMILESCC(C)(CO)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/C30H33Cl2F2N3O6/c1-28(2,14-38)11-21-30(13-35,17-9-8-15(31)10-19(17)33)22(16-6-5-7-18(32)23(16)34)25(27(40)41)37(21)24(26(36)39)20-12-42-29(3,4)43-20/h5-10,20-22,24-25,38H,11-12,14H2,1-4H3,(H2,36,39)(H,40,41)/t20-,21+,22+,24?,25-,30+/m1/s1
InChIKeyOXSHMYSIPNJLNS-LIBLKGCFSA-N
XLogP4.37
TPSA146.11 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.51
LogP ≤ 54.37
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-(3-hydroxy-2,2-dimethylpropyl)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-(3-hydroxy-2,2-dimethylpropyl)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-(3-hydroxy-2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid (CID 66668220) 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-(3-hydroxy-2,2-dimethylpropyl)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-(3-hydroxy-2,2-dimethylpropyl)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-(3-hydroxy-2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid is CC(C)(CO)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-(3-hydroxy-2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid?
The InChIKey is OXSHMYSIPNJLNS-LIBLKGCFSA-N. The full InChI is InChI=1S/C30H33Cl2F2N3O6/c1-28(2,14-38)11-21-30(13-35,17-9-8-15(31)10-19(17)33)22(16-6-5-7-18(32)23(16)34)25(27(40)41)37(21)24(26(36)39)20-12-42-29(3,4)43-20/h5-10,20-22,24-25,38H,11-12,14H2,1-4H3,(H2,36,39)(H,40,41)/t20-,21+,22+,24?,25-,30+/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-(3-hydroxy-2,2-dimethylpropyl)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-(3-hydroxy-2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid has a molecular weight of 640.51 g/mol, XLogP of 4.37, 9 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-(3-hydroxy-2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 66668220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).