(2S,3R,4S,5R)-2-(4-amino-2,2-dimethylbutyl)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-5-[(5S)-5,6-dihydroxyhexanoyl]pyrrolidine-3-carbonitrile

C29H35Cl2F2N3O3 — CID 158395978

IUPAC(2S,3R,4S,5R)-2-(4-amino-2,2-dimethylbutyl)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-5-[(5S)-5,6-dihydroxyhexanoyl]pyrrolidine-3-carbonitrile
SMILESCC(C)(CCN)C[C@@H]1N[C@@H](C(=O)CCC[C@H](O)CO)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F
InChIInChI=1S/C29H35Cl2F2N3O3/c1-28(2,11-12-34)14-24-29(16-35,20-10-9-17(30)13-22(20)32)25(19-6-4-7-21(31)26(19)33)27(36-24)23(39)8-3-5-18(38)15-37/h4,6-7,9-10,13,18,24-25,27,36-38H,3,5,8,11-12,14-15,34H2,1-2H3/t18-,24-,25-,27-,29-/m0/s1
InChIKeyGXNXXQGSIWBEJS-WCGQRESVSA-N
MW582.52 g/mol
LogP5.01
Rot. Bonds12

About (2S,3R,4S,5R)-2-(4-amino-2,2-dimethylbutyl)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-5-[(5S)-5,6-dihydroxyhexanoyl]pyrrolidine-3-carbonitrile

(2S,3R,4S,5R)-2-(4-amino-2,2-dimethylbutyl)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-5-[(5S)-5,6-dihydroxyhexanoyl]pyrrolidine-3-carbonitrile (PubChem CID 158395978) has the molecular formula C29H35Cl2F2N3O3 and a molecular weight of 582.52 g/mol. Its IUPAC name is (2S,3R,4S,5R)-2-(4-amino-2,2-dimethylbutyl)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-5-[(5S)-5,6-dihydroxyhexanoyl]pyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name(2S,3R,4S,5R)-2-(4-amino-2,2-dimethylbutyl)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-5-[(5S)-5,6-dihydroxyhexanoyl]pyrrolidine-3-carbonitrile
PubChem CID158395978
Molecular FormulaC29H35Cl2F2N3O3
Molecular Weight582.52 g/mol
Exact Mass581.20
IUPAC Name(2S,3R,4S,5R)-2-(4-amino-2,2-dimethylbutyl)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-5-[(5S)-5,6-dihydroxyhexanoyl]pyrrolidine-3-carbonitrile
SMILESCC(C)(CCN)C[C@@H]1N[C@@H](C(=O)CCC[C@H](O)CO)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F
InChIInChI=1S/C29H35Cl2F2N3O3/c1-28(2,11-12-34)14-24-29(16-35,20-10-9-17(30)13-22(20)32)25(19-6-4-7-21(31)26(19)33)27(36-24)23(39)8-3-5-18(38)15-37/h4,6-7,9-10,13,18,24-25,27,36-38H,3,5,8,11-12,14-15,34H2,1-2H3/t18-,24-,25-,27-,29-/m0/s1
InChIKeyGXNXXQGSIWBEJS-WCGQRESVSA-N
XLogP5.01
TPSA119.37 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.52
LogP ≤ 55.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S,3R,4S,5R)-2-(4-amino-2,2-dimethylbutyl)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-5-[(5S)-5,6-dihydroxyhexanoyl]pyrrolidine-3-carbonitrile with MolForge

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Related Compounds

(2R,3S,4R,5S)-5-(4-amino-2,2-dimethylbutyl)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]pyrrolidine-2-carboxamide
CID 59249466
(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3R)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
CID 59249410
3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-[4-(methanesulfonamido)-2,2-dimethylbutyl]pyrrolidine-2-carboxamide
CID 86640435
(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2-cyclopropyl-2-methylpropyl)-N-[(3S)-3,4-dihydroxybutyl]pyrrolidine-2-carboxamide
CID 59249450
(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylbutyl)pyrrolidine-2-carboxylic acid
CID 68617643
(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
(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid;ethane
CID 138958210
(2R,3S,4S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2,3-trimethylbutyl)pyrrolidine-2-carboxylic acid
CID 70941690
(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(1H-pyrrol-2-yl)pyrrolidine-2-carboxamide
CID 150856287
(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2,3-trimethylbutyl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 87344792
3-[4-[2-[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidin-2-yl]-2-oxoethyl]phenyl]propanoic acid
CID 147815502

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R)-2-(4-amino-2,2-dimethylbutyl)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-5-[(5S)-5,6-dihydroxyhexanoyl]pyrrolidine-3-carbonitrile?
The IUPAC name of (2S,3R,4S,5R)-2-(4-amino-2,2-dimethylbutyl)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-5-[(5S)-5,6-dihydroxyhexanoyl]pyrrolidine-3-carbonitrile (CID 158395978) is (2S,3R,4S,5R)-2-(4-amino-2,2-dimethylbutyl)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-5-[(5S)-5,6-dihydroxyhexanoyl]pyrrolidine-3-carbonitrile.
What is the SMILES notation for (2S,3R,4S,5R)-2-(4-amino-2,2-dimethylbutyl)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-5-[(5S)-5,6-dihydroxyhexanoyl]pyrrolidine-3-carbonitrile?
The canonical SMILES for (2S,3R,4S,5R)-2-(4-amino-2,2-dimethylbutyl)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-5-[(5S)-5,6-dihydroxyhexanoyl]pyrrolidine-3-carbonitrile is CC(C)(CCN)C[C@@H]1N[C@@H](C(=O)CCC[C@H](O)CO)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F.
What is the InChIKey of (2S,3R,4S,5R)-2-(4-amino-2,2-dimethylbutyl)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-5-[(5S)-5,6-dihydroxyhexanoyl]pyrrolidine-3-carbonitrile?
The InChIKey is GXNXXQGSIWBEJS-WCGQRESVSA-N. The full InChI is InChI=1S/C29H35Cl2F2N3O3/c1-28(2,11-12-34)14-24-29(16-35,20-10-9-17(30)13-22(20)32)25(19-6-4-7-21(31)26(19)33)27(36-24)23(39)8-3-5-18(38)15-37/h4,6-7,9-10,13,18,24-25,27,36-38H,3,5,8,11-12,14-15,34H2,1-2H3/t18-,24-,25-,27-,29-/m0/s1.
What are the key properties of (2S,3R,4S,5R)-2-(4-amino-2,2-dimethylbutyl)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-5-[(5S)-5,6-dihydroxyhexanoyl]pyrrolidine-3-carbonitrile?
(2S,3R,4S,5R)-2-(4-amino-2,2-dimethylbutyl)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-5-[(5S)-5,6-dihydroxyhexanoyl]pyrrolidine-3-carbonitrile has a molecular weight of 582.52 g/mol, XLogP of 5.01, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R)-2-(4-amino-2,2-dimethylbutyl)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-5-[(5S)-5,6-dihydroxyhexanoyl]pyrrolidine-3-carbonitrile is sourced from PubChem (CID 158395978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).