[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] (2R)-2-amino-3-methylbutanoate

C35H44Cl2FN3O4 — CID 58254094

IUPAC[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] (2R)-2-amino-3-methylbutanoate
SMILESCC(C)[C@@H](N)C(=O)OC1CCC(CC(=O)[C@@H]2N[C@H](CC(C)(C)C)[C@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)CC1
InChIInChI=1S/C35H44Cl2FN3O4/c1-18(2)30(39)32(43)45-21-12-9-19(10-13-21)15-26(42)31-28(22-7-6-8-24(37)29(22)38)35(27(41-31)17-34(3,4)5)23-14-11-20(36)16-25(23)40-33(35)44/h6-8,11,14,16,18-19,21,27-28,30-31,41H,9-10,12-13,15,17,39H2,1-5H3,(H,40,44)/t19?,21?,27-,28+,30-,31+,35+/m1/s1
InChIKeyFEQDANCAIPHXTN-CHQWGSBASA-N
MW660.66 g/mol
LogP6.93
Rot. Bonds8

About [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] (2R)-2-amino-3-methylbutanoate

[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] (2R)-2-amino-3-methylbutanoate (PubChem CID 58254094) has the molecular formula C35H44Cl2FN3O4 and a molecular weight of 660.66 g/mol. Its IUPAC name is [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] (2R)-2-amino-3-methylbutanoate.

Molecular Properties

Compound Name[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] (2R)-2-amino-3-methylbutanoate
PubChem CID58254094
Molecular FormulaC35H44Cl2FN3O4
Molecular Weight660.66 g/mol
Exact Mass659.27
IUPAC Name[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] (2R)-2-amino-3-methylbutanoate
SMILESCC(C)[C@@H](N)C(=O)OC1CCC(CC(=O)[C@@H]2N[C@H](CC(C)(C)C)[C@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)CC1
InChIInChI=1S/C35H44Cl2FN3O4/c1-18(2)30(39)32(43)45-21-12-9-19(10-13-21)15-26(42)31-28(22-7-6-8-24(37)29(22)38)35(27(41-31)17-34(3,4)5)23-14-11-20(36)16-25(23)40-33(35)44/h6-8,11,14,16,18-19,21,27-28,30-31,41H,9-10,12-13,15,17,39H2,1-5H3,(H,40,44)/t19?,21?,27-,28+,30-,31+,35+/m1/s1
InChIKeyFEQDANCAIPHXTN-CHQWGSBASA-N
XLogP6.93
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.66
LogP ≤ 56.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [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] (2R)-2-amino-3-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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] (2R)-2-amino-3-methylbutanoate?
The IUPAC name of [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] (2R)-2-amino-3-methylbutanoate (CID 58254094) is [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] (2R)-2-amino-3-methylbutanoate.
What is the SMILES notation for [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] (2R)-2-amino-3-methylbutanoate?
The canonical SMILES for [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] (2R)-2-amino-3-methylbutanoate is CC(C)[C@@H](N)C(=O)OC1CCC(CC(=O)[C@@H]2N[C@H](CC(C)(C)C)[C@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)CC1.
What is the InChIKey of [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] (2R)-2-amino-3-methylbutanoate?
The InChIKey is FEQDANCAIPHXTN-CHQWGSBASA-N. The full InChI is InChI=1S/C35H44Cl2FN3O4/c1-18(2)30(39)32(43)45-21-12-9-19(10-13-21)15-26(42)31-28(22-7-6-8-24(37)29(22)38)35(27(41-31)17-34(3,4)5)23-14-11-20(36)16-25(23)40-33(35)44/h6-8,11,14,16,18-19,21,27-28,30-31,41H,9-10,12-13,15,17,39H2,1-5H3,(H,40,44)/t19?,21?,27-,28+,30-,31+,35+/m1/s1.
What are the key properties of [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] (2R)-2-amino-3-methylbutanoate?
[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] (2R)-2-amino-3-methylbutanoate has a molecular weight of 660.66 g/mol, XLogP of 6.93, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [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] (2R)-2-amino-3-methylbutanoate is sourced from PubChem (CID 58254094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).