(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

C28H40Cl2N4O2 — CID 143958695

IUPAC(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
SMILESCC(C)(C)C[C@@H]1N[C@@H](C(=O)NCCN2CCOCC2)[C@H](c2cccc(Cl)c2)[C@@]1(N)C1C=CC(Cl)=CC1
InChIInChI=1S/C28H40Cl2N4O2/c1-27(2,3)18-23-28(31,20-7-9-21(29)10-8-20)24(19-5-4-6-22(30)17-19)25(33-23)26(35)32-11-12-34-13-15-36-16-14-34/h4-7,9-10,17,20,23-25,33H,8,11-16,18,31H2,1-3H3,(H,32,35)/t20?,23-,24-,25+,28+/m0/s1
InChIKeyNKBDMIJMSOLCPV-ZFGHIKKNSA-N
MW535.56 g/mol
LogP4.04
Rot. Bonds7

About (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

(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 (PubChem CID 143958695) has the molecular formula C28H40Cl2N4O2 and a molecular weight of 535.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID143958695
Molecular FormulaC28H40Cl2N4O2
Molecular Weight535.56 g/mol
Exact Mass534.25
IUPAC Name(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
SMILESCC(C)(C)C[C@@H]1N[C@@H](C(=O)NCCN2CCOCC2)[C@H](c2cccc(Cl)c2)[C@@]1(N)C1C=CC(Cl)=CC1
InChIInChI=1S/C28H40Cl2N4O2/c1-27(2,3)18-23-28(31,20-7-9-21(29)10-8-20)24(19-5-4-6-22(30)17-19)25(33-23)26(35)32-11-12-34-13-15-36-16-14-34/h4-7,9-10,17,20,23-25,33H,8,11-16,18,31H2,1-3H3,(H,32,35)/t20?,23-,24-,25+,28+/m0/s1
InChIKeyNKBDMIJMSOLCPV-ZFGHIKKNSA-N
XLogP4.04
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.56
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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
(2R,3R,4S,5R)-3-(3-bromophenyl)-4-[4-chloro-2-(methylamino)phenyl]-5-(2,2-dimethylpropyl)-4-formyl-N-(3-morpholin-4-ylpropyl)pyrrolidine-2-carboxamide
CID 143284574
4-amino-N-[(4-tert-butylphenyl)methyl]-3-(3-chlorophenyl)-4-(4-chlorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
CID 90732198
(2'R,3S,3'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-(2-morpholin-4-ylethyl)-2-oxospiro[1-benzofuran-3,4'-pyrrolidine]-2'-carboxamide
CID 59549155
(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
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-[4-[3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-(dimethylamino)-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone
CID 123788402
(2R,3R,4S,5R)-4-[4-chloro-5-fluoro-2-(methylamino)phenyl]-3-(3-chlorophenyl)-5-(2,2-dimethylpropyl)-4-formyl-N-[3-[4-(hydroxymethyl)piperazin-1-yl]propyl]pyrrolidine-2-carboxamide
CID 163617622
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C)C[C@@H]1N[C@@H](C(=O)NCCN2CCOCC2)[C@H](c2cccc(Cl)c2)[C@@]1(N)C1C=CC(Cl)=CC1.
What is the InChIKey of (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?
The InChIKey is NKBDMIJMSOLCPV-ZFGHIKKNSA-N. The full InChI is InChI=1S/C28H40Cl2N4O2/c1-27(2,3)18-23-28(31,20-7-9-21(29)10-8-20)24(19-5-4-6-22(30)17-19)25(33-23)26(35)32-11-12-34-13-15-36-16-14-34/h4-7,9-10,17,20,23-25,33H,8,11-16,18,31H2,1-3H3,(H,32,35)/t20?,23-,24-,25+,28+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 535.56 g/mol, XLogP of 4.04, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 143958695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).