(2'R,3S,3'R,5'R)-6-chloro-3'-(3-chlorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-5-fluoro-5'-(4-hydroxy-2,2-dimethylbutyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide

C28H34Cl2FN3O5 — CID 58254300

IUPAC(2'R,3S,3'R,5'R)-6-chloro-3'-(3-chlorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-5-fluoro-5'-(4-hydroxy-2,2-dimethylbutyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
SMILESCC(C)(CCO)C[C@H]1N[C@@H](C(=O)NCC[C@H](O)CO)[C@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12
InChIInChI=1S/C28H34Cl2FN3O5/c1-27(2,7-9-35)13-22-28(18-11-20(31)19(30)12-21(18)33-26(28)39)23(15-4-3-5-16(29)10-15)24(34-22)25(38)32-8-6-17(37)14-36/h3-5,10-12,17,22-24,34-37H,6-9,13-14H2,1-2H3,(H,32,38)(H,33,39)/t17-,22+,23-,24+,28-/m0/s1
InChIKeyPCQRRVUHQZIMLN-FKUBJEGUSA-N
MW582.50 g/mol
LogP3.10
Rot. Bonds10

About (2'R,3S,3'R,5'R)-6-chloro-3'-(3-chlorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-5-fluoro-5'-(4-hydroxy-2,2-dimethylbutyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide

(2'R,3S,3'R,5'R)-6-chloro-3'-(3-chlorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-5-fluoro-5'-(4-hydroxy-2,2-dimethylbutyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide (PubChem CID 58254300) has the molecular formula C28H34Cl2FN3O5 and a molecular weight of 582.50 g/mol. Its IUPAC name is (2'R,3S,3'R,5'R)-6-chloro-3'-(3-chlorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-5-fluoro-5'-(4-hydroxy-2,2-dimethylbutyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide.

Molecular Properties

Compound Name(2'R,3S,3'R,5'R)-6-chloro-3'-(3-chlorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-5-fluoro-5'-(4-hydroxy-2,2-dimethylbutyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
PubChem CID58254300
Molecular FormulaC28H34Cl2FN3O5
Molecular Weight582.50 g/mol
Exact Mass581.19
IUPAC Name(2'R,3S,3'R,5'R)-6-chloro-3'-(3-chlorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-5-fluoro-5'-(4-hydroxy-2,2-dimethylbutyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
SMILESCC(C)(CCO)C[C@H]1N[C@@H](C(=O)NCC[C@H](O)CO)[C@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12
InChIInChI=1S/C28H34Cl2FN3O5/c1-27(2,7-9-35)13-22-28(18-11-20(31)19(30)12-21(18)33-26(28)39)23(15-4-3-5-16(29)10-15)24(34-22)25(38)32-8-6-17(37)14-36/h3-5,10-12,17,22-24,34-37H,6-9,13-14H2,1-2H3,(H,32,38)(H,33,39)/t17-,22+,23-,24+,28-/m0/s1
InChIKeyPCQRRVUHQZIMLN-FKUBJEGUSA-N
XLogP3.10
TPSA130.92 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.50
LogP ≤ 53.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze (2'R,3S,3'R,5'R)-6-chloro-3'-(3-chlorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-5-fluoro-5'-(4-hydroxy-2,2-dimethylbutyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2'R,3S,3'R,5'R)-6-chloro-3'-(3-chlorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-5-fluoro-5'-(4-hydroxy-2,2-dimethylbutyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?
The IUPAC name of (2'R,3S,3'R,5'R)-6-chloro-3'-(3-chlorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-5-fluoro-5'-(4-hydroxy-2,2-dimethylbutyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide (CID 58254300) is (2'R,3S,3'R,5'R)-6-chloro-3'-(3-chlorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-5-fluoro-5'-(4-hydroxy-2,2-dimethylbutyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide.
What is the SMILES notation for (2'R,3S,3'R,5'R)-6-chloro-3'-(3-chlorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-5-fluoro-5'-(4-hydroxy-2,2-dimethylbutyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?
The canonical SMILES for (2'R,3S,3'R,5'R)-6-chloro-3'-(3-chlorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-5-fluoro-5'-(4-hydroxy-2,2-dimethylbutyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide is CC(C)(CCO)C[C@H]1N[C@@H](C(=O)NCC[C@H](O)CO)[C@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12.
What is the InChIKey of (2'R,3S,3'R,5'R)-6-chloro-3'-(3-chlorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-5-fluoro-5'-(4-hydroxy-2,2-dimethylbutyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?
The InChIKey is PCQRRVUHQZIMLN-FKUBJEGUSA-N. The full InChI is InChI=1S/C28H34Cl2FN3O5/c1-27(2,7-9-35)13-22-28(18-11-20(31)19(30)12-21(18)33-26(28)39)23(15-4-3-5-16(29)10-15)24(34-22)25(38)32-8-6-17(37)14-36/h3-5,10-12,17,22-24,34-37H,6-9,13-14H2,1-2H3,(H,32,38)(H,33,39)/t17-,22+,23-,24+,28-/m0/s1.
What are the key properties of (2'R,3S,3'R,5'R)-6-chloro-3'-(3-chlorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-5-fluoro-5'-(4-hydroxy-2,2-dimethylbutyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?
(2'R,3S,3'R,5'R)-6-chloro-3'-(3-chlorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-5-fluoro-5'-(4-hydroxy-2,2-dimethylbutyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide has a molecular weight of 582.50 g/mol, XLogP of 3.10, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2'R,3S,3'R,5'R)-6-chloro-3'-(3-chlorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-5-fluoro-5'-(4-hydroxy-2,2-dimethylbutyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide is sourced from PubChem (CID 58254300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).