(2'R,3'R,5'S)-6-chloro-3'-(3-chlorophenyl)-1'-(2,5-dicarbamoylphenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid

C31H30Cl2N4O5 — CID 66624680

IUPAC(2'R,3'R,5'S)-6-chloro-3'-(3-chlorophenyl)-1'-(2,5-dicarbamoylphenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid
SMILESCC(C)(C)C[C@@H]1N(c2cc(C(N)=O)ccc2C(N)=O)[C@@H](C(=O)O)[C@H](c2cccc(Cl)c2)C12C(=O)Nc1cc(Cl)ccc12
InChIInChI=1S/C31H30Cl2N4O5/c1-30(2,3)14-23-31(20-10-8-18(33)13-21(20)36-29(31)42)24(15-5-4-6-17(32)11-15)25(28(40)41)37(23)22-12-16(26(34)38)7-9-19(22)27(35)39/h4-13,23-25H,14H2,1-3H3,(H2,34,38)(H2,35,39)(H,36,42)(H,40,41)/t23-,24-,25+,31?/m0/s1
InChIKeyLZGWUWHSRMFCOV-UXMBLJCZSA-N
MW609.51 g/mol
LogP4.94
Rot. Bonds6

About (2'R,3'R,5'S)-6-chloro-3'-(3-chlorophenyl)-1'-(2,5-dicarbamoylphenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid

(2'R,3'R,5'S)-6-chloro-3'-(3-chlorophenyl)-1'-(2,5-dicarbamoylphenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid (PubChem CID 66624680) has the molecular formula C31H30Cl2N4O5 and a molecular weight of 609.51 g/mol. Its IUPAC name is (2'R,3'R,5'S)-6-chloro-3'-(3-chlorophenyl)-1'-(2,5-dicarbamoylphenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid.

Molecular Properties

Compound Name(2'R,3'R,5'S)-6-chloro-3'-(3-chlorophenyl)-1'-(2,5-dicarbamoylphenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid
PubChem CID66624680
Molecular FormulaC31H30Cl2N4O5
Molecular Weight609.51 g/mol
Exact Mass608.16
IUPAC Name(2'R,3'R,5'S)-6-chloro-3'-(3-chlorophenyl)-1'-(2,5-dicarbamoylphenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid
SMILESCC(C)(C)C[C@@H]1N(c2cc(C(N)=O)ccc2C(N)=O)[C@@H](C(=O)O)[C@H](c2cccc(Cl)c2)C12C(=O)Nc1cc(Cl)ccc12
InChIInChI=1S/C31H30Cl2N4O5/c1-30(2,3)14-23-31(20-10-8-18(33)13-21(20)36-29(31)42)24(15-5-4-6-17(32)11-15)25(28(40)41)37(23)22-12-16(26(34)38)7-9-19(22)27(35)39/h4-13,23-25H,14H2,1-3H3,(H2,34,38)(H2,35,39)(H,36,42)(H,40,41)/t23-,24-,25+,31?/m0/s1
InChIKeyLZGWUWHSRMFCOV-UXMBLJCZSA-N
XLogP4.94
TPSA155.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.51
LogP ≤ 54.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2'R,3'R,5'S)-6-chloro-3'-(3-chlorophenyl)-1'-(2,5-dicarbamoylphenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid with MolForge

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Related Compounds

6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid
CID 66625042
6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-1'-hydroxy-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;methane
CID 158159563
(2'R,3'S,5'S)-6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid;2,2,2-trifluoroacetic acid
CID 67226735
6-chloro-5'-(2,2-dimethylpropyl)-3'-(3-iodophenyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid
CID 66632730
6-chloro-4'-(3-chlorophenyl)-2'-(2,2-dimethylpropyl)-5'-(4-methylpiperazine-1-carbonyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 66632724
tert-butyl (2'R,3R,3'S,5'S)-6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate
CID 66625211
6-chloro-2'-(3-chlorophenyl)-4'-(2,2-dimethylpropyl)spiro[1H-indole-3,3'-piperidine]-2-one
CID 72558251
6-chloro-3'-(4-chlorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid
CID 66632915
(2'S,3R,4'R,5'R)-6-chloro-4'-(3-chlorophenyl)-2'-(2,2-dimethylpropyl)-5'-[2-(3-hydroxy-3-methylcyclobutyl)acetyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid
CID 123975788
tert-butyl (2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-1'-methyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate
CID 56966570
4-[(3R,5'R,7'R,7'aS)-6-chloro-7'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-1',2-dioxospiro[1H-indole-3,6'-3,5,7,7a-tetrahydropyrrolo[1,2-c]imidazole]-2'-yl]-2-methoxybenzoic acid
CID 56948318
(3S,4'R,6'R,8'S,8'aR)-6-chloro-8'-(3-chloro-2-fluorophenyl)-6'-(2,2-dimethylpropyl)-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione
CID 118227571

Frequently Asked Questions

What is the IUPAC name of (2'R,3'R,5'S)-6-chloro-3'-(3-chlorophenyl)-1'-(2,5-dicarbamoylphenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid?
The IUPAC name of (2'R,3'R,5'S)-6-chloro-3'-(3-chlorophenyl)-1'-(2,5-dicarbamoylphenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid (CID 66624680) is (2'R,3'R,5'S)-6-chloro-3'-(3-chlorophenyl)-1'-(2,5-dicarbamoylphenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid.
What is the SMILES notation for (2'R,3'R,5'S)-6-chloro-3'-(3-chlorophenyl)-1'-(2,5-dicarbamoylphenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid?
The canonical SMILES for (2'R,3'R,5'S)-6-chloro-3'-(3-chlorophenyl)-1'-(2,5-dicarbamoylphenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid is CC(C)(C)C[C@@H]1N(c2cc(C(N)=O)ccc2C(N)=O)[C@@H](C(=O)O)[C@H](c2cccc(Cl)c2)C12C(=O)Nc1cc(Cl)ccc12.
What is the InChIKey of (2'R,3'R,5'S)-6-chloro-3'-(3-chlorophenyl)-1'-(2,5-dicarbamoylphenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid?
The InChIKey is LZGWUWHSRMFCOV-UXMBLJCZSA-N. The full InChI is InChI=1S/C31H30Cl2N4O5/c1-30(2,3)14-23-31(20-10-8-18(33)13-21(20)36-29(31)42)24(15-5-4-6-17(32)11-15)25(28(40)41)37(23)22-12-16(26(34)38)7-9-19(22)27(35)39/h4-13,23-25H,14H2,1-3H3,(H2,34,38)(H2,35,39)(H,36,42)(H,40,41)/t23-,24-,25+,31?/m0/s1.
What are the key properties of (2'R,3'R,5'S)-6-chloro-3'-(3-chlorophenyl)-1'-(2,5-dicarbamoylphenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid?
(2'R,3'R,5'S)-6-chloro-3'-(3-chlorophenyl)-1'-(2,5-dicarbamoylphenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid has a molecular weight of 609.51 g/mol, XLogP of 4.94, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2'R,3'R,5'S)-6-chloro-3'-(3-chlorophenyl)-1'-(2,5-dicarbamoylphenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid is sourced from PubChem (CID 66624680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).