(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[3-(methanesulfonamido)cyclobutyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide

C28H33Cl2FN4O4S — CID 71745133

IUPAC(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[3-(methanesulfonamido)cyclobutyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
SMILESCC(C)(C)C[C@@H]1N[C@@H](C(=O)NC2CC(NS(C)(=O)=O)C2)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12
InChIInChI=1S/C28H33Cl2FN4O4S/c1-27(2,3)13-21-28(18-9-8-14(29)10-20(18)33-26(28)37)22(17-6-5-7-19(30)23(17)31)24(34-21)25(36)32-15-11-16(12-15)35-40(4,38)39/h5-10,15-16,21-22,24,34-35H,11-13H2,1-4H3,(H,32,36)(H,33,37)/t15?,16?,21-,22-,24+,28+/m0/s1
InChIKeyNDYCCWGAHKMHEY-YXKNXZNKSA-N
MW611.57 g/mol
LogP4.08
Rot. Bonds6

About (2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[3-(methanesulfonamido)cyclobutyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide

(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[3-(methanesulfonamido)cyclobutyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide (PubChem CID 71745133) has the molecular formula C28H33Cl2FN4O4S and a molecular weight of 611.57 g/mol. Its IUPAC name is (2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[3-(methanesulfonamido)cyclobutyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide.

Molecular Properties

Compound Name(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[3-(methanesulfonamido)cyclobutyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
PubChem CID71745133
Molecular FormulaC28H33Cl2FN4O4S
Molecular Weight611.57 g/mol
Exact Mass610.16
IUPAC Name(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[3-(methanesulfonamido)cyclobutyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
SMILESCC(C)(C)C[C@@H]1N[C@@H](C(=O)NC2CC(NS(C)(=O)=O)C2)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12
InChIInChI=1S/C28H33Cl2FN4O4S/c1-27(2,3)13-21-28(18-9-8-14(29)10-20(18)33-26(28)37)22(17-6-5-7-19(30)23(17)31)24(34-21)25(36)32-15-11-16(12-15)35-40(4,38)39/h5-10,15-16,21-22,24,34-35H,11-13H2,1-4H3,(H,32,36)(H,33,37)/t15?,16?,21-,22-,24+,28+/m0/s1
InChIKeyNDYCCWGAHKMHEY-YXKNXZNKSA-N
XLogP4.08
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.57
LogP ≤ 54.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[3-(methanesulfonamido)cyclobutyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide with MolForge

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Related Compounds

(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxo-N-(3-oxocyclobutyl)spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 52937953
(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[(1S,3R)-3-hydroxycyclopentyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 52937945
(3R,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-(4-hydroxycyclohexyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 130215108
(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-N-[1-(2,2-difluoroethyl)azetidin-3-yl]-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 52937943
[4-[[6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]cyclohexyl] 2-aminoacetate
CID 75967001
[4-[[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]cyclohexyl] (2S)-2-aminopropanoate
CID 53477099
(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-N-(2-cyclohexylethyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 59385503
(2'R,3R,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-fluoro-N-(4-hydroxycyclohexyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 53476876
N-[4-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]cyclohexyl]ethanesulfonamide
CID 58254285
(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-(3-hydroxy-3-methylcyclobutyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 52938479
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,4'S,5'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-5'-[2-[(3S,4R)-3,4-dihydroxycyclopentyl]acetyl]-2'-(2,2-dimethylpropyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 58254101

Frequently Asked Questions

What is the IUPAC name of (2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[3-(methanesulfonamido)cyclobutyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?
The IUPAC name of (2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[3-(methanesulfonamido)cyclobutyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide (CID 71745133) is (2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[3-(methanesulfonamido)cyclobutyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide.
What is the SMILES notation for (2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[3-(methanesulfonamido)cyclobutyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?
The canonical SMILES for (2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[3-(methanesulfonamido)cyclobutyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide is CC(C)(C)C[C@@H]1N[C@@H](C(=O)NC2CC(NS(C)(=O)=O)C2)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12.
What is the InChIKey of (2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[3-(methanesulfonamido)cyclobutyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?
The InChIKey is NDYCCWGAHKMHEY-YXKNXZNKSA-N. The full InChI is InChI=1S/C28H33Cl2FN4O4S/c1-27(2,3)13-21-28(18-9-8-14(29)10-20(18)33-26(28)37)22(17-6-5-7-19(30)23(17)31)24(34-21)25(36)32-15-11-16(12-15)35-40(4,38)39/h5-10,15-16,21-22,24,34-35H,11-13H2,1-4H3,(H,32,36)(H,33,37)/t15?,16?,21-,22-,24+,28+/m0/s1.
What are the key properties of (2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[3-(methanesulfonamido)cyclobutyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?
(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[3-(methanesulfonamido)cyclobutyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide has a molecular weight of 611.57 g/mol, XLogP of 4.08, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[3-(methanesulfonamido)cyclobutyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide is sourced from PubChem (CID 71745133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).