(2R,3S,4R,5S)-4-amino-3-(3-chlorophenyl)-4-(4-chlorophenyl)-5-(2,2-dimethylpropyl)-N-(2-pyrrolidin-1-ylethyl)pyrrolidine-2-carboxamide

C28H38Cl2N4O — CID 129059456

IUPAC(2R,3S,4R,5S)-4-amino-3-(3-chlorophenyl)-4-(4-chlorophenyl)-5-(2,2-dimethylpropyl)-N-(2-pyrrolidin-1-ylethyl)pyrrolidine-2-carboxamide
SMILESCC(C)(C)C[C@@H]1N[C@@H](C(=O)NCCN2CCCC2)[C@H](c2cccc(Cl)c2)[C@@]1(N)c1ccc(Cl)cc1
InChIInChI=1S/C28H38Cl2N4O/c1-27(2,3)18-23-28(31,20-9-11-21(29)12-10-20)24(19-7-6-8-22(30)17-19)25(33-23)26(35)32-13-16-34-14-4-5-15-34/h6-12,17,23-25,33H,4-5,13-16,18,31H2,1-3H3,(H,32,35)/t23-,24-,25+,28+/m0/s1
InChIKeyCQPFTFRNJZHXLR-WWQFTLRMSA-N
MW517.55 g/mol
LogP4.92
Rot. Bonds7

About (2R,3S,4R,5S)-4-amino-3-(3-chlorophenyl)-4-(4-chlorophenyl)-5-(2,2-dimethylpropyl)-N-(2-pyrrolidin-1-ylethyl)pyrrolidine-2-carboxamide

(2R,3S,4R,5S)-4-amino-3-(3-chlorophenyl)-4-(4-chlorophenyl)-5-(2,2-dimethylpropyl)-N-(2-pyrrolidin-1-ylethyl)pyrrolidine-2-carboxamide (PubChem CID 129059456) has the molecular formula C28H38Cl2N4O and a molecular weight of 517.55 g/mol. Its IUPAC name is (2R,3S,4R,5S)-4-amino-3-(3-chlorophenyl)-4-(4-chlorophenyl)-5-(2,2-dimethylpropyl)-N-(2-pyrrolidin-1-ylethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,3S,4R,5S)-4-amino-3-(3-chlorophenyl)-4-(4-chlorophenyl)-5-(2,2-dimethylpropyl)-N-(2-pyrrolidin-1-ylethyl)pyrrolidine-2-carboxamide
PubChem CID129059456
Molecular FormulaC28H38Cl2N4O
Molecular Weight517.55 g/mol
Exact Mass516.24
IUPAC Name(2R,3S,4R,5S)-4-amino-3-(3-chlorophenyl)-4-(4-chlorophenyl)-5-(2,2-dimethylpropyl)-N-(2-pyrrolidin-1-ylethyl)pyrrolidine-2-carboxamide
SMILESCC(C)(C)C[C@@H]1N[C@@H](C(=O)NCCN2CCCC2)[C@H](c2cccc(Cl)c2)[C@@]1(N)c1ccc(Cl)cc1
InChIInChI=1S/C28H38Cl2N4O/c1-27(2,3)18-23-28(31,20-9-11-21(29)12-10-20)24(19-7-6-8-22(30)17-19)25(33-23)26(35)32-13-16-34-14-4-5-15-34/h6-12,17,23-25,33H,4-5,13-16,18,31H2,1-3H3,(H,32,35)/t23-,24-,25+,28+/m0/s1
InChIKeyCQPFTFRNJZHXLR-WWQFTLRMSA-N
XLogP4.92
TPSA70.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.55
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3S,4R,5S)-4-amino-3-(3-chlorophenyl)-4-(4-chlorophenyl)-5-(2,2-dimethylpropyl)-N-(2-morpholin-4-ylethyl)pyrrolidine-2-carboxamide
CID 129059260
4-amino-N-[(4-tert-butylphenyl)methyl]-3-(3-chlorophenyl)-4-(4-chlorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
CID 90732198
(2R,3S,4S,5S)-4-amino-4-(4-chlorocyclohexa-2,4-dien-1-yl)-3-(3-chlorophenyl)-5-(2,2-dimethylpropyl)-N-(2-morpholin-4-ylethyl)pyrrolidine-2-carboxamide
CID 143958695
tert-butyl (2R,3S,4R,5S)-4-amino-3-(3-chlorophenyl)-4-(4-chlorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate
CID 143958761
(2R,3R,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-N-(3,3-dimethylbutyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
CID 59249291
(2R,3R,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(3-methylsulfanylpropyl)pyrrolidine-2-carboxamide
CID 67297214
(2S,3S,4S,5R)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
CID 67296819
(2R,3R,4S)-4-[(1R)-4-chlorocyclohexa-2,4-dien-1-yl]-3-(3-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(2-morpholin-4-ylethyl)pyrrolidine-2-carboxamide
CID 129059257
3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(2-ethylbutyl)pyrrolidine-2-carboxamide
CID 75096185
4-amino-4-(4-chloro-2,6-difluorophenyl)-3-(3-chlorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
CID 77445489
4-[4-chloro-5-fluoro-2-(methylamino)phenyl]-3-(3-chlorophenyl)-5-(2,2-dimethylpropyl)-4-formyl-N-[2-(3-hydroxypyrrolidin-1-yl)ethyl]pyrrolidine-2-carboxamide
CID 123415797
(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxo-N-(2-piperidin-1-ylethyl)spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 59385530

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S)-4-amino-3-(3-chlorophenyl)-4-(4-chlorophenyl)-5-(2,2-dimethylpropyl)-N-(2-pyrrolidin-1-ylethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2R,3S,4R,5S)-4-amino-3-(3-chlorophenyl)-4-(4-chlorophenyl)-5-(2,2-dimethylpropyl)-N-(2-pyrrolidin-1-ylethyl)pyrrolidine-2-carboxamide (CID 129059456) is (2R,3S,4R,5S)-4-amino-3-(3-chlorophenyl)-4-(4-chlorophenyl)-5-(2,2-dimethylpropyl)-N-(2-pyrrolidin-1-ylethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,3S,4R,5S)-4-amino-3-(3-chlorophenyl)-4-(4-chlorophenyl)-5-(2,2-dimethylpropyl)-N-(2-pyrrolidin-1-ylethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2R,3S,4R,5S)-4-amino-3-(3-chlorophenyl)-4-(4-chlorophenyl)-5-(2,2-dimethylpropyl)-N-(2-pyrrolidin-1-ylethyl)pyrrolidine-2-carboxamide is CC(C)(C)C[C@@H]1N[C@@H](C(=O)NCCN2CCCC2)[C@H](c2cccc(Cl)c2)[C@@]1(N)c1ccc(Cl)cc1.
What is the InChIKey of (2R,3S,4R,5S)-4-amino-3-(3-chlorophenyl)-4-(4-chlorophenyl)-5-(2,2-dimethylpropyl)-N-(2-pyrrolidin-1-ylethyl)pyrrolidine-2-carboxamide?
The InChIKey is CQPFTFRNJZHXLR-WWQFTLRMSA-N. The full InChI is InChI=1S/C28H38Cl2N4O/c1-27(2,3)18-23-28(31,20-9-11-21(29)12-10-20)24(19-7-6-8-22(30)17-19)25(33-23)26(35)32-13-16-34-14-4-5-15-34/h6-12,17,23-25,33H,4-5,13-16,18,31H2,1-3H3,(H,32,35)/t23-,24-,25+,28+/m0/s1.
What are the key properties of (2R,3S,4R,5S)-4-amino-3-(3-chlorophenyl)-4-(4-chlorophenyl)-5-(2,2-dimethylpropyl)-N-(2-pyrrolidin-1-ylethyl)pyrrolidine-2-carboxamide?
(2R,3S,4R,5S)-4-amino-3-(3-chlorophenyl)-4-(4-chlorophenyl)-5-(2,2-dimethylpropyl)-N-(2-pyrrolidin-1-ylethyl)pyrrolidine-2-carboxamide has a molecular weight of 517.55 g/mol, XLogP of 4.92, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5S)-4-amino-3-(3-chlorophenyl)-4-(4-chlorophenyl)-5-(2,2-dimethylpropyl)-N-(2-pyrrolidin-1-ylethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 129059456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).