[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

C32H39Cl2FN4O4 — CID 53477099

IUPAC[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
SMILESC[C@H](N)C(=O)OC1CCC(NC(=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/C32H39Cl2FN4O4/c1-16(36)29(41)43-19-11-9-18(10-12-19)37-28(40)27-25(20-6-5-7-22(34)26(20)35)32(24(39-27)15-31(2,3)4)21-13-8-17(33)14-23(21)38-30(32)42/h5-8,13-14,16,18-19,24-25,27,39H,9-12,15,36H2,1-4H3,(H,37,40)(H,38,42)/t16-,18?,19?,24+,25-,27+,32-/m0/s1
InChIKeyNSAFCVYUZIQKHJ-WAWILOFOSA-N
MW633.59 g/mol
LogP5.20
Rot. Bonds6

About [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

[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 (PubChem CID 53477099) has the molecular formula C32H39Cl2FN4O4 and a molecular weight of 633.59 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID53477099
Molecular FormulaC32H39Cl2FN4O4
Molecular Weight633.59 g/mol
Exact Mass632.23
IUPAC Name[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
SMILESC[C@H](N)C(=O)OC1CCC(NC(=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/C32H39Cl2FN4O4/c1-16(36)29(41)43-19-11-9-18(10-12-19)37-28(40)27-25(20-6-5-7-22(34)26(20)35)32(24(39-27)15-31(2,3)4)21-13-8-17(33)14-23(21)38-30(32)42/h5-8,13-14,16,18-19,24-25,27,39H,9-12,15,36H2,1-4H3,(H,37,40)(H,38,42)/t16-,18?,19?,24+,25-,27+,32-/m0/s1
InChIKeyNSAFCVYUZIQKHJ-WAWILOFOSA-N
XLogP5.20
TPSA122.55 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.59
LogP ≤ 55.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze [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 with MolForge

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Related Compounds

[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
(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)-5'-(2,2-dimethylpropyl)-N-[(1S,3R)-3-hydroxycyclopentyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 52937945
(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,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
(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
(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
[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] 2-aminoacetate
CID 58254097
(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,3'R,5'S)-N-(3-carbamoylphenyl)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 67227479
ethyl (2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate;2,2,2-trifluoroacetic acid
CID 71723202
(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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C[C@H](N)C(=O)OC1CCC(NC(=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'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?
The InChIKey is NSAFCVYUZIQKHJ-WAWILOFOSA-N. The full InChI is InChI=1S/C32H39Cl2FN4O4/c1-16(36)29(41)43-19-11-9-18(10-12-19)37-28(40)27-25(20-6-5-7-22(34)26(20)35)32(24(39-27)15-31(2,3)4)21-13-8-17(33)14-23(21)38-30(32)42/h5-8,13-14,16,18-19,24-25,27,39H,9-12,15,36H2,1-4H3,(H,37,40)(H,38,42)/t16-,18?,19?,24+,25-,27+,32-/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 633.59 g/mol, XLogP of 5.20, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 53477099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).