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

C28H34Cl2FN3O5 — CID 67375844

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

(2'S,3R,4'S)-6-chloro-2'-(3-chloro-2-fluorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-4'-(4-hydroxy-2,2-dimethylbutyl)-2-oxospiro[indole-3,3'-pyrrolidine]-1-carboxamide (PubChem CID 67375844) has the molecular formula C28H34Cl2FN3O5 and a molecular weight of 582.50 g/mol. Its IUPAC name is (2'S,3R,4'S)-6-chloro-2'-(3-chloro-2-fluorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-4'-(4-hydroxy-2,2-dimethylbutyl)-2-oxospiro[indole-3,3'-pyrrolidine]-1-carboxamide.

Molecular Properties

• Compound Name: (2'S,3R,4'S)-6-chloro-2'-(3-chloro-2-fluorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-4'-(4-hydroxy-2,2-dimethylbutyl)-2-oxospiro[indole-3,3'-pyrrolidine]-1-carboxamide
• PubChem CID: 67375844
• Molecular Formula: C28H34Cl2FN3O5
• Molecular Weight: 582.50 g/mol
• Exact Mass: 581.19
• IUPAC Name: (2'S,3R,4'S)-6-chloro-2'-(3-chloro-2-fluorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-4'-(4-hydroxy-2,2-dimethylbutyl)-2-oxospiro[indole-3,3'-pyrrolidine]-1-carboxamide
• SMILES: CC(C)(CCO)C[C@@H]1CN[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)N(C(=O)NCC[C@H](O)CO)c1cc(Cl)ccc12
• InChI: InChI=1S/C28H34Cl2FN3O5/c1-27(2,9-11-35)13-16-14-33-24(19-4-3-5-21(30)23(19)31)28(16)20-7-6-17(29)12-22(20)34(25(28)38)26(39)32-10-8-18(37)15-36/h3-7,12,16,18,24,33,35-37H,8-11,13-15H2,1-2H3,(H,32,39)/t16-,18+,24-,28-/m1/s1
• InChIKey: URUGAQAQNBKYLK-RDMQKDHFSA-N
• XLogP: 3.93
• TPSA: 122.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.50
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2'S,3R,4'S)-6-chloro-2'-(3-chloro-2-fluorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-4'-(4-hydroxy-2,2-dimethylbutyl)-2-oxospiro[indole-3,3'-pyrrolidine]-1-carboxamide?

The IUPAC name of (2'S,3R,4'S)-6-chloro-2'-(3-chloro-2-fluorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-4'-(4-hydroxy-2,2-dimethylbutyl)-2-oxospiro[indole-3,3'-pyrrolidine]-1-carboxamide (CID 67375844) is (2'S,3R,4'S)-6-chloro-2'-(3-chloro-2-fluorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-4'-(4-hydroxy-2,2-dimethylbutyl)-2-oxospiro[indole-3,3'-pyrrolidine]-1-carboxamide.

What is the SMILES notation for (2'S,3R,4'S)-6-chloro-2'-(3-chloro-2-fluorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-4'-(4-hydroxy-2,2-dimethylbutyl)-2-oxospiro[indole-3,3'-pyrrolidine]-1-carboxamide?

The canonical SMILES for (2'S,3R,4'S)-6-chloro-2'-(3-chloro-2-fluorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-4'-(4-hydroxy-2,2-dimethylbutyl)-2-oxospiro[indole-3,3'-pyrrolidine]-1-carboxamide is CC(C)(CCO)C[C@@H]1CN[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)N(C(=O)NCC[C@H](O)CO)c1cc(Cl)ccc12.

What is the InChIKey of (2'S,3R,4'S)-6-chloro-2'-(3-chloro-2-fluorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-4'-(4-hydroxy-2,2-dimethylbutyl)-2-oxospiro[indole-3,3'-pyrrolidine]-1-carboxamide?

The InChIKey is URUGAQAQNBKYLK-RDMQKDHFSA-N. The full InChI is InChI=1S/C28H34Cl2FN3O5/c1-27(2,9-11-35)13-16-14-33-24(19-4-3-5-21(30)23(19)31)28(16)20-7-6-17(29)12-22(20)34(25(28)38)26(39)32-10-8-18(37)15-36/h3-7,12,16,18,24,33,35-37H,8-11,13-15H2,1-2H3,(H,32,39)/t16-,18+,24-,28-/m1/s1.

What are the key properties of (2'S,3R,4'S)-6-chloro-2'-(3-chloro-2-fluorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-4'-(4-hydroxy-2,2-dimethylbutyl)-2-oxospiro[indole-3,3'-pyrrolidine]-1-carboxamide?

(2'S,3R,4'S)-6-chloro-2'-(3-chloro-2-fluorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-4'-(4-hydroxy-2,2-dimethylbutyl)-2-oxospiro[indole-3,3'-pyrrolidine]-1-carboxamide has a molecular weight of 582.50 g/mol, XLogP of 3.93, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2'S,3R,4'S)-6-chloro-2'-(3-chloro-2-fluorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-4'-(4-hydroxy-2,2-dimethylbutyl)-2-oxospiro[indole-3,3'-pyrrolidine]-1-carboxamide is sourced from PubChem (CID 67375844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).