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

C29H32Cl2F2N4O5 — CID 67152605

IUPAC(2R,3S,4S,5S)-1-[2-amino-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl]-3-(3-chloro-2-fluorophenyl)-4-(5-chloro-3-fluoro-2-pyridinyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)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)c1ncc(Cl)cc1F
InChIInChI=1S/C29H32Cl2F2N4O5/c1-27(2,3)10-19-29(13-34,24-17(32)9-14(30)11-36-24)20(15-7-6-8-16(31)21(15)33)23(26(39)40)37(19)22(25(35)38)18-12-41-28(4,5)42-18/h6-9,11,18-20,22-23H,10,12H2,1-5H3,(H2,35,38)(H,39,40)/t18-,19+,20+,22?,23-,29+/m1/s1
InChIKeyPLGCFVMNOIHNTN-UGSULPCYSA-N
MW625.50 g/mol
LogP4.79
Rot. Bonds7

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

(2R,3S,4S,5S)-1-[2-amino-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl]-3-(3-chloro-2-fluorophenyl)-4-(5-chloro-3-fluoro-2-pyridinyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid (PubChem CID 67152605) has the molecular formula C29H32Cl2F2N4O5 and a molecular weight of 625.50 g/mol. Its IUPAC name is (2R,3S,4S,5S)-1-[2-amino-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl]-3-(3-chloro-2-fluorophenyl)-4-(5-chloro-3-fluoro-2-pyridinyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3S,4S,5S)-1-[2-amino-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl]-3-(3-chloro-2-fluorophenyl)-4-(5-chloro-3-fluoro-2-pyridinyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
PubChem CID67152605
Molecular FormulaC29H32Cl2F2N4O5
Molecular Weight625.50 g/mol
Exact Mass624.17
IUPAC Name(2R,3S,4S,5S)-1-[2-amino-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl]-3-(3-chloro-2-fluorophenyl)-4-(5-chloro-3-fluoro-2-pyridinyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)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)c1ncc(Cl)cc1F
InChIInChI=1S/C29H32Cl2F2N4O5/c1-27(2,3)10-19-29(13-34,24-17(32)9-14(30)11-36-24)20(15-7-6-8-16(31)21(15)33)23(26(39)40)37(19)22(25(35)38)18-12-41-28(4,5)42-18/h6-9,11,18-20,22-23H,10,12H2,1-5H3,(H2,35,38)(H,39,40)/t18-,19+,20+,22?,23-,29+/m1/s1
InChIKeyPLGCFVMNOIHNTN-UGSULPCYSA-N
XLogP4.79
TPSA138.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.50
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

(2R,3S,4S,5S)-3-(3-chloro-2-fluorophenyl)-4-(5-chloro-3-fluoro-2-pyridinyl)-4-cyano-1-(1,1-difluoro-2-fluorooxy-2-oxoethyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
CID 87289473
(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-1-(3,4-dicarbamoylphenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
CID 67296966
(2R,3S,4R,5S)-1-(6-carbamoyl-2,4-difluoro-3-iodophenyl)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
CID 87378276
3-(3-chloro-2-fluorophenyl)-4-(5-chloro-3-fluoro-2-pyridinyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
CID 86653585
1-[4-(aminomethyl)cyclohexyl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
CID 175872531
4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-1-methylpyrrolidine-2-carbonyl]amino]-2-fluorobenzoic acid
CID 56602582
(4S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
CID 138110054
(2S,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
CID 59249429
4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-1-formylpyrrolidine-2-carboxylic acid
CID 123563538
4-amino-2-fluorobenzamide;(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
CID 172692495
(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-1-methylpyrrolidine-3-carbonitrile
CID 67124008
2-[(2S,3R,4S)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-2-(2,2-dimethylpropyl)pyrrolidin-1-yl]acetic acid
CID 51355303

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5S)-1-[2-amino-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl]-3-(3-chloro-2-fluorophenyl)-4-(5-chloro-3-fluoro-2-pyridinyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,3S,4S,5S)-1-[2-amino-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl]-3-(3-chloro-2-fluorophenyl)-4-(5-chloro-3-fluoro-2-pyridinyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid (CID 67152605) is (2R,3S,4S,5S)-1-[2-amino-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl]-3-(3-chloro-2-fluorophenyl)-4-(5-chloro-3-fluoro-2-pyridinyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,3S,4S,5S)-1-[2-amino-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl]-3-(3-chloro-2-fluorophenyl)-4-(5-chloro-3-fluoro-2-pyridinyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,3S,4S,5S)-1-[2-amino-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl]-3-(3-chloro-2-fluorophenyl)-4-(5-chloro-3-fluoro-2-pyridinyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid is CC(C)(C)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)c1ncc(Cl)cc1F.
What is the InChIKey of (2R,3S,4S,5S)-1-[2-amino-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl]-3-(3-chloro-2-fluorophenyl)-4-(5-chloro-3-fluoro-2-pyridinyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid?
The InChIKey is PLGCFVMNOIHNTN-UGSULPCYSA-N. The full InChI is InChI=1S/C29H32Cl2F2N4O5/c1-27(2,3)10-19-29(13-34,24-17(32)9-14(30)11-36-24)20(15-7-6-8-16(31)21(15)33)23(26(39)40)37(19)22(25(35)38)18-12-41-28(4,5)42-18/h6-9,11,18-20,22-23H,10,12H2,1-5H3,(H2,35,38)(H,39,40)/t18-,19+,20+,22?,23-,29+/m1/s1.
What are the key properties of (2R,3S,4S,5S)-1-[2-amino-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl]-3-(3-chloro-2-fluorophenyl)-4-(5-chloro-3-fluoro-2-pyridinyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid?
(2R,3S,4S,5S)-1-[2-amino-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl]-3-(3-chloro-2-fluorophenyl)-4-(5-chloro-3-fluoro-2-pyridinyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid has a molecular weight of 625.50 g/mol, XLogP of 4.79, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5S)-1-[2-amino-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl]-3-(3-chloro-2-fluorophenyl)-4-(5-chloro-3-fluoro-2-pyridinyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 67152605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).