(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

C28H34Cl2F2N4O3 — CID 59249466

IUPAC(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
SMILESCC(C)(CCN)C[C@@H]1N[C@@H](C(=O)NCC[C@H](O)CO)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F
InChIInChI=1S/C28H34Cl2F2N4O3/c1-27(2,9-10-33)13-22-28(15-34,19-7-6-16(29)12-21(19)31)23(18-4-3-5-20(30)24(18)32)25(36-22)26(39)35-11-8-17(38)14-37/h3-7,12,17,22-23,25,36-38H,8-11,13-14,33H2,1-2H3,(H,35,39)/t17-,22-,23-,25+,28-/m0/s1
InChIKeyJGUAOMDMMFDIBF-BNTMEESMSA-N
MW583.51 g/mol
LogP3.78
Rot. Bonds11

About (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

(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 (PubChem CID 59249466) has the molecular formula C28H34Cl2F2N4O3 and a molecular weight of 583.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID59249466
Molecular FormulaC28H34Cl2F2N4O3
Molecular Weight583.51 g/mol
Exact Mass582.20
IUPAC Name(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
SMILESCC(C)(CCN)C[C@@H]1N[C@@H](C(=O)NCC[C@H](O)CO)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F
InChIInChI=1S/C28H34Cl2F2N4O3/c1-27(2,9-10-33)13-22-28(15-34,19-7-6-16(29)12-21(19)31)23(18-4-3-5-20(30)24(18)32)25(36-22)26(39)35-11-8-17(38)14-37/h3-7,12,17,22-23,25,36-38H,8-11,13-14,33H2,1-2H3,(H,35,39)/t17-,22-,23-,25+,28-/m0/s1
InChIKeyJGUAOMDMMFDIBF-BNTMEESMSA-N
XLogP3.78
TPSA131.40 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.51
LogP ≤ 53.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
(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
3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-N-[(3R)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
CID 86640350
(2S,3R,4S,5R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(1-cyclopropyl-2-hydroxyethyl)-N-[(3S)-3,4-dihydroxybutyl]pyrrolidine-2-carboxamide
CID 67297164
(2R,3S,4R,5S)-4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-5-[2,2-dimethyl-4-(methylsulfanylamino)butyl]pyrrolidine-2-carboxamide
CID 129059501
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
(2R,3R,4R,5S)-4-(4-chloro-2-fluorophenyl)-3-(3-chlorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
CID 59249347
3-(3-chloro-2-fluorophenyl)-4-(4-chloro-3-methylphenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
CID 86640375
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(CCN)C[C@@H]1N[C@@H](C(=O)NCC[C@H](O)CO)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F.
What is the InChIKey of (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?
The InChIKey is JGUAOMDMMFDIBF-BNTMEESMSA-N. The full InChI is InChI=1S/C28H34Cl2F2N4O3/c1-27(2,9-10-33)13-22-28(15-34,19-7-6-16(29)12-21(19)31)23(18-4-3-5-20(30)24(18)32)25(36-22)26(39)35-11-8-17(38)14-37/h3-7,12,17,22-23,25,36-38H,8-11,13-14,33H2,1-2H3,(H,35,39)/t17-,22-,23-,25+,28-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 583.51 g/mol, XLogP of 3.78, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 59249466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).