(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

C31H42BrClN4O3 — CID 143284574

IUPAC(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
SMILESCNc1cc(Cl)ccc1[C@]1(C=O)[C@@H](CC(C)(C)C)N[C@@H](C(=O)NCCCN2CCOCC2)[C@@H]1c1cccc(Br)c1
InChIInChI=1S/C31H42BrClN4O3/c1-30(2,3)19-26-31(20-38,24-10-9-23(33)18-25(24)34-4)27(21-7-5-8-22(32)17-21)28(36-26)29(39)35-11-6-12-37-13-15-40-16-14-37/h5,7-10,17-18,20,26-28,34,36H,6,11-16,19H2,1-4H3,(H,35,39)/t26-,27+,28-,31-/m1/s1
InChIKeyOJZFSFRCNMVCPT-KWYVSSJISA-N
MW634.06 g/mol
LogP4.98
Rot. Bonds10

About (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

(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 (PubChem CID 143284574) has the molecular formula C31H42BrClN4O3 and a molecular weight of 634.06 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID143284574
Molecular FormulaC31H42BrClN4O3
Molecular Weight634.06 g/mol
Exact Mass632.21
IUPAC Name(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
SMILESCNc1cc(Cl)ccc1[C@]1(C=O)[C@@H](CC(C)(C)C)N[C@@H](C(=O)NCCCN2CCOCC2)[C@@H]1c1cccc(Br)c1
InChIInChI=1S/C31H42BrClN4O3/c1-30(2,3)19-26-31(20-38,24-10-9-23(33)18-25(24)34-4)27(21-7-5-8-22(32)17-21)28(36-26)29(39)35-11-6-12-37-13-15-40-16-14-37/h5,7-10,17-18,20,26-28,34,36H,6,11-16,19H2,1-4H3,(H,35,39)/t26-,27+,28-,31-/m1/s1
InChIKeyOJZFSFRCNMVCPT-KWYVSSJISA-N
XLogP4.98
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.06
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
3-(3-chloro-2-fluorophenyl)-4-[4-chloro-2-(methylamino)phenyl]-5-(2,2-dimethylpropyl)-4-formyl-N-[3-(4-propan-2-ylpiperazin-1-yl)propyl]pyrrolidine-2-carboxamide
CID 123793755
(2R,3S,4S,5R)-3-(3-bromo-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-formyl-4-[4-methoxy-2-(methylamino)phenyl]-N-(3-morpholin-4-ylpropyl)pyrrolidine-2-carboxamide
CID 163782393
(2'R,3S,4'R,5'R)-4'-(3-bromophenyl)-6-chloro-2'-(2,2-dimethylpropyl)-5'-(5-morpholin-4-ylpentanoyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 149330496
N-[3-(2-aminoethylamino)propyl]-3-(3-chloro-2-fluorophenyl)-4-[4-chloro-2-(methylamino)phenyl]-5-(2,2-dimethylpropyl)-4-formylpyrrolidine-2-carboxamide
CID 123756721
(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,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
(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
(2'R,3S,3'R,5'R)-3'-(3-bromophenyl)-6-chloro-5'-(2,2-dimethylpropyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 56966571
(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
6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxo-N-(3-pyrrolidin-1-ylpropyl)spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 75966623
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CNc1cc(Cl)ccc1[C@]1(C=O)[C@@H](CC(C)(C)C)N[C@@H](C(=O)NCCCN2CCOCC2)[C@@H]1c1cccc(Br)c1.
What is the InChIKey of (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?
The InChIKey is OJZFSFRCNMVCPT-KWYVSSJISA-N. The full InChI is InChI=1S/C31H42BrClN4O3/c1-30(2,3)19-26-31(20-38,24-10-9-23(33)18-25(24)34-4)27(21-7-5-8-22(32)17-21)28(36-26)29(39)35-11-6-12-37-13-15-40-16-14-37/h5,7-10,17-18,20,26-28,34,36H,6,11-16,19H2,1-4H3,(H,35,39)/t26-,27+,28-,31-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 634.06 g/mol, XLogP of 4.98, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 143284574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).